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									                               Mapping JCAMP-DX and netCDF ASTM Standard Labels to AnIML XML Labels

Document Status:    DRAFT PROPOSAL

Document Date:      28-Aug-2003

Authors:            Tony Davies, Peter Lampen

Source Documents:   ASTM E1947 1998 "Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data"
                    ASTM E2077 2000 "Standard Specification for Analytical Data Interchange Protocol for Mass Spectrometric Data"
                    Pure Appl. Chem., Vol. 73, No. 11, pp. 1749–1764, 2001. "Guidelines for the Representation of Pulse Sequencesfor Solution State Nuclear Magnetic Resonance
                    Spectrometry"
                    Pure Appl. Chem., Vol. 73, No. 11, pp. 1765–1782, 2001. "JCAMP-DX. A Standard Format for the Exchange of Ion Mobility Spectrometry Data"
                    Pure Appl. Chem., Vol. 71, No. 8, pp. 1549-1556, 1999. "An Extension to the JCAMP-DX Standard File Format, JCAMP-DX V.5.01"
                    Appl Spectrosc, Vol 48(12), pp. 1545-1552, 1994 "JCAMP-DX for Mass Spectrometry"
                    Appl Spectrosc, Vol 45(1), pp. 4-11, 1991 "JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form"
                    Appl Spectrosc, Vol 47(8), pp. 1093-1099, 1993 "JCAMP-DX for NMR"
                    Appl Spectrosc, Vol 45(1), pp. 4-11, 1991 "JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form"
                    Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form"
                    Pure Appl. Chem., Draft Recommendation "A Generic JCAMP-DX Standard File Format, JCAMP-DX V.6.00"
                    Pure Appl. Chem., Draft Technical Note "JCAMP-DX V.6.00 for LC/MS – Liquid Chromatography/Mass Spectrometry Hyphenated Methods"
                    Pure Appl. Chem., Draft Technical Note "JCAMP-DX V.6.00 for Chromatography"

How To Use:         The following worksheet contain proposals for mapping the data dictionaries used in JCAMP-DX and ASTM netCDF standards to AnIML.
                    Use the drop-down selection buttons to locate known JCAMP-DX or ASTM labels and see the equivalent AnIML proposal - or vice versa.

Disclaimer:         This is our first attempt to create such a document and as such is certain to contain errors!
                    We will be grateful to receive reports of any and all errors in the worksheets.
                    The EPR/ESR and NIR/Chemometrics JCAMP-DX Draft Recommendations will be added in a future update.
                    Initial discussions are underway to include the CIF data dictionary from the International Union of Crytallography.
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label         Protocols               Dataset      Type          Values                                        AnIML Shell   v1 Techniques v2 Techniques           AnIML Elements          AnIML Parents           AnIML Children                    AnIML Value

.ACCELERATINGVOLTAGE   5.00 (MS)               AFFN         REAL     accelerating voltage in V                          Technique     MS                            AcceleratingVoltage      Measurement
.ACQUISITIONMODE       5.00 (NMR)              STRING       STRING   SIMULTANEOUS                                       Technique     NMR                           AcquisitionMode          Measurement                                     simultaneous
                                                                     SINGLE                                                                                                                                                                  single
                                                                     SEQUENTIAL                                                                                                                                                              sequential
.ACQUISITIONRANGE      5.00 (MS)               AFFN, AFFN REAL, REAL acquisition range in AMU (first, last)             Technique     MS                            AcquisitionRange         Measurement            First
                                                                                                                                                                                                                    Last
.ACQUISITIONTIME       5.00 (NMR)              AFFN         REAL          acquisition time in seconds                   Technique     NMR                           AcquisitionTime          Measurement
.AVERAGES              5.00 (NMR)              AFFN         INTEGER       no. of transients averaged                    Technique     IMS, NMR                      SignalAveraging          Measurement
                       5.01 (IMS)
.BASEPEAK              5.00 (MS)               AFFN         REAL          base peak position in XUNITS                  Technique     MS                            BasePeak                 Measurement
.BASEPEAKINTENSITY     5.00 (MS)               AFFN,        REAL,         base peak intensity in COUNTS or              Technique     MS                            BasePeakIntentsity       Measurement
                                               STRING       STRING        VOLTS, units
.CARRIERGAS            5.01 (IMS)              TEXT         TEXT          description of the carrier gas                Technique     IMS                           CarrierGas               Measurement
.CARRIERGASFLOW        5.01 (IMS)              AFFN [,      REAL [,       carrier gas flow in the ionization [and in    Technique     IMS                           CarrierGasFlow           Measurement            DChamber
                                               AFFN]        REAL]         the drift chamber] in L/min                                                                                                               IChamber
.CARRIERGASMOISTURE    5.01 (IMS)              AFFN         REAL          water concentration in the carrier gas in     Technique     IMS                           CarrierGasMoisture       Measurement
                                                                          ppm
.COUPLINGCONSTANTS     5.00 (NMR)              AFFN         ARRAY         J (A,B) (coupling constant in Hz (Atom        Technique     NMR                           CouplingConstants        Measurement            A
                                                                          no. A, Hetero Atom no. B))                                                                                                                B
                                                                                                                                                                                                                    J
.DECOUPLER             5.00 (NMR)              STRING       STRING     table of decoupler frequencies (F, 90) in        Technique     NMR                           DecouplerFrequencies     Measurement            PulseFreq
                                                                       MHz and decoupler 90° pulses in µs                                                                                                           PulseLength
.DELAY                 5.00 (NMR)              AFFN         REAL, REAL RD, ID (preacquisition delay for real and        Technique     NMR                           PreAcquisitionDelays     Measurement            Real
                                                                       imaginary values in µs)                                                                                                                      Imaginary
.DETECTOR              5.00 (MS)               TEXT         TEXT       type of detector                                 Technique     MS                            DetectorType             Measurement                                     electron multiplier
                                                                                                                                                                                                                                             photomultiplier
                                                                                                                                                                                                                                             focal plane array
                                                                                                                                                                                                                                             faraday cup
                                                                                                                                                                                                                                             conversion dynode electron multiplier
                                                                                                                                                                                                                                             conversion dynode photomultiplier
                                                                                                                                                                                                                                             mutli-collector
                                                                                                                                                                                                                                             other detector
.DIGITISERRES          5.00 (NMR)              AFFN         INTEGER       digitizer resolution in bits (12, 16 etc.)    VENDOR        NMR          GENERIC          DigitiserResolution
.DRIFTCHAMBER          5.01 (IMS)              STRING,      STRING,       drift chamber geometry:                       VENDOR        IMS                           DriftChamberShape
                                               AFFN, AFFN   REAL, REAL    RECT, length, width, height or
                                               [, AFFN]     [, REAL]      CYL, length, radius in mm

.DRIFTGAS              5.01 (IMS)              TEXT         TEXT          description of the drift gas (if used)        Technique     IMS                           DriftGas                 Measurement
.DRIFTGASFLOW          5.01 (IMS)              AFFN         REAL          drift gas flow into the drift chamber in      Technique     IMS                           DriftGasFlow             Measurement
                                                                          L/min
.ELECTRICFIELD         5.01 (IMS)              AFFN, AFFN REAL,REAL       electric field in the ionisation and in the   Technique     IMS                           ElectricField            Measurement            DChamber
                                                                          drift chamber in V/cm                                                                                                                     IChamber
.FIELD                 5.00 (NMR)              AFFN       REAL            magnetic field strength in Tessla             Technique     NMR                           MagneticField            Measurement
.FILTERWIDTH           5.00 (NMR)              AFFN, TEXT REAL,TEXT       filter width in Hz, description of filter     Technique     NMR                           FilterWidth              Measurement            Value
                                                                          algorithm                                                                                                                                 Algorithm
.IMSPRESSURE           5.01 (IMS)              AFFN         REAL          pressure inside the IMS system in kPa         Technique     IMS                           Pressure                 Measurement
.IMSTEMPERATURE        5.01 (IMS)              AFFN [,      REAL [,       temperature in the ionization [and in the     Technique     IMS                           Temperature              Measurement            DChamber
                                               AFFN]        REAL]         drift chamber] in degrees C                                                                                                               IChamber
.INLET                 5.00 (MS)               STRING       STRING        DIRECT, BATCH, GC, LC, CZE, PB, MOB           Technique     MS                            Inlet                    Measurement                                     direct
                                                                                                                                                                                                                                             batch
                                                                                                                                                                                                                                             GC
                                                                                                                                                                                                                                             LC
                                                                                                                                                                                                                                             CZE
                                                                                                                                                                                                                                             particle beam
                                                                                                                                                                                                                                             MOB
                                                                                                                                                                                                                                             membrane separator
                                                                                                                                                                                                                                             open split
                                                                                                                                                                                                                                             jet separator
                                                                                                                                                                                                                                             septum
                                                                                                                                                                                                                                             reservoir
                                                                                                                                                                                                                                             moving belt
                                                                                                                                                                                                                                             moving wire
                                                                                                                                                                                                                                             APCI
                                                                                                                                                                                                                                             flow injection analysis
                                                                                                                                                                                                                                             electrospray inlet
                                                                                                                                                                                                                                             thermospray inlet
                                                                                                                                                                                                                                             infusion
                                                                                                                                                                                                                                             CFFAB
                                                                                                                                                                                                                                             inductively coupled plasma
                                                                                                                                                                                                                                             other
.INLETTEMPERATURE      5.00 (MS)               AFFN         REAL          inlet temperature in degrees C                Technique     MS                            InletTemperature         Measurement
.IONIZATIONCHAMBER     5.01 (IMS)              STRING,      STRING,       ionization chamber geometry:                  VENDOR        IMS                           IonizationChamberShape
                                               AFFN, AFFN   REAL, REAL    RECT, length, width, height or
                                               [, AFFN]     [, REAL]      CYL, length, radius in mm

.IONIZATIONENERGY      5.00 (MS), 5.01 (IMS)   AFFN         REAL          ionization energy in eV                       Technique     MS, IMS                       IonizationEnergy         Measurement
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label          Protocols            Dataset      Type      Values                                      AnIML Shell   v1 Techniques v2 Techniques          AnIML Elements            AnIML Parents         AnIML Children                       AnIML Value

.IONIZATIONMODE         5.00 (MS)            STRING       STRING    EI+ or EI-                                  Technique     MS                            IonizationMode            Measurement                                   EI+ or EI-
                                                                    CI+ or CI-                                                                                                                                                      CI+ or CI-
                                                                    FAB+ or FAB -                                                                                                                                                   FAB+ or FAB -
                                                                    TSP+ or TSP-                                                                                                                                                    TSP+ or TSP-
                                                                    ESI+ or ESI-                                                                                                                                                    ESI+ or ESI-
                                                                    APICI+ or APICI-                                                                                                                                                APICI+ or APICI-
                                                                    LD+ or LD-                                                                                                                                                      LD+ or LD-
                                                                                                                                                                                                                                    FD+ or FD-
                                                                                                                                                                                                                                    FI+ or FI-
                                                                                                                                                                                                                                    PD+ or PD-
                                                                                                                                                                                                                                    SI+ or SI-
                                                                                                                                                                                                                                    TI+ or TI-
                                                                                                                                                                                                                                    other+ or other-
.IONIZATIONMODE         5.01 (IMS)           STRING       STRING    UV, BR, AL, PD, CD, ESI, LI, LD, SI, or SY Technique      IMS                           IonizationMode            Measurement                                   UV, BR, AL, PD, CD, ESI, LI, LD, SI, or SY

.IONIZATIONSOURCE       5.01 (IMS)           TEXT         TEXT      description of the ionization source        Technique     IMS                           IonizationSource          Measurement
.IONPOLARITY            5.01 (IMS)           STRING       STRING    POSITIVE or NEGATIVE                        Technique     IMS                           IonPolarity               Measurement
.MASFREQUENCY           5.01                 AFFN         REAL      magic angle spinning frequency in HZ        Technique     NMR                           MASFrequency              Measurement
.MAXINTENSITY           5.00 (NMR)           AFFN         REAL      used to represent maximum intensity         Technique     NMR                           PeakPickMaxInt            Measurement
                                                                    used for peak picking
.MININTENSITY           5.00 (NMR)           AFFN         REAL      minimum intensity used for peak             Technique     NMR                           PeakPickMinInt            Measurement
                                                                    peaicking
.MONOISOTOPICMASS       5.00 (MS)            AFFN         REAL      mass of the most common isotopic peak       Sample                                      MonoIsotopicMass          Mass
                                                                    in AMU
.NOMINALMASS            5.00 (MS)            AFFN         INTEGER   nominal mass of the molecule                Sample                                      NominalMass               Mass
.OBSERVE90              5.00 (NMR)           AFFN         REAL      90° observe pulse time in µs                Technique     NMR                           Observe90                 Measurement
.OBSERVEFREQUENCY       5.00 (NMR)           AFFN         REAL      observer frequency in MHz                   Technique     NMR                           ObserveFrequency          Measurement
.OBSERVENUCLEUS         5.00 (NMR)           STRING       STRING    observed nucleus e.g. ^13C                  Technique     NMR                           Nucleus                   Measurement
.PHASE0                 5.00 (NMR)           AFFN         REAL      0 order phase correction in degrees         Technique     NMR                           PhaseCorrZeroOrder        Measurement
.PHASE1                 5.00 (NMR)           AFFN         REAL      1st order phase correction in degrees per   Technique     NMR                           PhaseCorrFirstOrder       Measurement
                                                                    Hz relative to maximum X value
.PULSESEQUENCE          5.01                  TEXT        TEXT      information concerning pulse squences,      Technique     NMR                           PulseSequence             Measurement                                   Pulse acquisition
                        5.01 (PulseSequences)                       pulse delays, relaxation delays, pulse                                                                                                                          Pulse acquisition DEC
                                                                    angles, etc                                                                                                                                                     COSY
                                                                                                                                                                                                                                    DQF-COSY
                                                                                                                                                                                                                                    NOESY
                                                                                                                                                                                                                                    ROESY
                                                                                                                                                                                                                                    INEPT-DEC
                                                                                                                                                                                                                                    DEPT-DEC
                                                                                                                                                                                                                                    HETCOR
                                                                                                                                                                                                                                    HMQC
                                                                                                                                                                                                                                    HMBC
                                                                                                                                                                                                                                    INADEQUATE
                                                                                                                                                                                                                                    TOCSY
                                                                                                                                                                                                                                    HSQC
                                                                                                                                                                                                                                    COLOC
                                                                                                                                                                                                                                    3D HSQC-TOCSY
                                                                                                                                                                                                                                    3D-HNCO
                                                                                                                                                                                                                                    other
                                                                                                                                                                                                                                    for exact pulse information formatting needed
                                                                                                                                                                                                                                    in the VENDOR layer see:
                                                                                                                                                                                                                                    Pure Appl. Chem., Vol. 73, No. 11, pp.
.REDUCEDMOBILITY        5.01 (IMS)           STRING       STRING    (K0, A)                                     Technique     IMS                           ReducedMobility           Measurement                                   1749–1764, 2001.
                                                                    (K0 in cm^2/(V*s), A = <assignment>)
.RELAXATIONTIMES        5.00 (NMR)           AFFN         ARRAY     (XYR) (R = relaxation in seconds)           Technique     NMR                           PreDefined                ColumnLabel                                   Relaxation Time X
                                                                                                                                                                                                                                    Relaxation Time Y
                                                                                                                                                                                                                                    Relaxation Time R
.REPETITIONRATE         5.01 (IMS)           AFFN         REAL      time between shutter openings in ms         Technique     IMS                           RepetitionRate            Measurement
.RETENTIONTIME          5.00 (MS)            AFFN         REAL      retention time in seconds                   Technique     MS                            RetentionTime             Measurement
.RIC                    5.00 (MS)            AFFN         REAL      reconstructed ion current in COUNTS         Technique     MS                            ReconstructedIonCurrent   Measurement
.SCANNUMBER             5.00 (MS)            AFFN         INTEGER   scan number                                 Technique     MS                            ScanNumber                Measurement
.SCANRATE               5.00 (MS)            AFFN,        REAL,     scan rate in SECONDS/DECADE or              Technique     MS                            ScanRate                  Measurement            Value
                                             STRING       STRING    MASSES/SECOND, units                                                                                                                     Unit
.SHIFTREFERENCE         5.01                 STRING,      STRING    INTERNAL or EXTERNAL, name of ref.          Technique     NMR                           ShiftReference            Measurement            SRType
                                             TEXT,                  compound, data point number, shift value                                                                                                 RefCompound
                                             AFFN, AFFN             in ppm                                                                                                                                   ShiftValue
                                                                                                                                                                                                             PointNo
.SHUTTERGRIDPOTENTIAL   5.01 (IMS)           AFFN         REAL      voltage between the wires of the shutter    Technique     IMS                           ShutterPotential          Measurement
                                                                    in V
.SHUTTEROPENINGTIME     5.01 (IMS)           AFFN         REAL      shutter opening time in µs                  Technique     IMS                           ShutterOpeningTime        Measurement
.SOLVENTNAME            5.01                 TEXT         TEXT      description of the solvent                  Technique     ALL                           SolventName               IR
                                                                                                                                                                                      IMS
                                                                                                                                                                                      GENERIC
                                                                                                                                                                                      MS
                                                                                                                                                                                      NMR
.SOLVENTREFERENCE       5.00 (NMR)           AFFN         REAL      solvent lock signal in ppm                  Technique     NMR                           SolventReference          Measurement


.SOURCETEMPERATURE      5.00 (MS)            AFFN         REAL      source temperature in degrees C             Technique     MS                            SourceTemperature         Measurement
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label         Protocols    Dataset   Type       Values                                       AnIML Shell   v1 Techniques v2 Techniques           AnIML Elements             AnIML Parents           AnIML Children                       AnIML Value

.SPECTROMETERTYPE      5.00 (MS)    STRING    STRING     B, EB, BE, Q, TRAP, TOF                      Technique     MS                            MassAnalyser             Measurement                                        quadrupole
                                                                                                                                                                                                                              ion trap
                                                                                                                                                                                                                              tof
                                                                                                                                                                                                                              sector
                                                                                                                                                                                                                              fourier transform
                                                                                                                                                                                                                              tandem
                                                                                                                                                                                                                              triple quadrupole
                                                                                                                                                                                                                              quadrupole-tof
                                                                                                                                                                                                                              ion storage
                                                                                                                                                                                                                              multiple sector
                                                                                                                                                                                                                              B
                                                                                                                                                                                                                              EB
                                                                                                                                                                                                                              BE
.SPINNINGRATE          5.00 (NMR)   AFFN      REAL       sample spinning rate in Hz                   Technique     NMR                           SpinningRate             Measurement
.TOTALIONCURRENT       5.00 (MS)    AFFN,     REAL,      total ion current in VOLTS or COUNTS,        Technique     MS                            TotalIonCurrent          Measurement               Value
                                    STRING    STRING     units                                                                                                                                       Unit
.ZEROFILL              5.00 (NMR)   AFFN      INTEGER    no. of complex zero filling points           Technique NMR                               ZeroFill                 Measurement
AFACTOR                4.24         AFFN      REAL       factor to convert scaled amplitude values    TECHNIQUE DO NOT USE       DO NOT USE       DO NOT USE
                                                         to actual values

ALIAS                  4.24         AFFN      FRACTION   1/2                                          Technique     IR                            Alias                    Measurement


ATOMLIST               3.7          STRING    STRING     AN AS NH (AtomNo., Atomic Symbol, No. ATOML                             ATOML
                                                         of implicit Hydrogen atoms)
AUDITTRAIL             5.01         AFFN,      ARRAY     list of audit trail entries in the form: CORE                           ALL              CoreAuditTrail           CORE                      DateTime
                                    STRING,              (id no., <longdate>, <who>, <where>,                                                                                                        Person
                                    TEXT,                <what>)                                                                                                                                     Info
                                    TEXT, TEXT                                                                                                                                                       Place
                                                                                                                                                                                                     Reason
AUNITS                 4.24         STRING    STRING     ARBITRARY UNITS                              Technique                  IR               Unit                     Units                                              see JCAMP-DX Label "UNIT" for the specific
                                                         VOLTS                                                                                                                                                                technique of interest
                                                         (units of amplitude of interferograms)
BEILSTEINLAWSONNO      4.24         STRING    STRING     Beilstein Lawson number                      Sample                                      BeilsteinLawsonNo        Substance
BLOCKID                3.7          AFFN      INTEGER    a unique positive integer assigned to        CORE                       ALL              id
                       5.00 (NMR)                        each block in a compound file used as a
                       5.00 (MS)                         block identifier
                       5.01 (IMS)
BLOCKS                 4.24         AFFN      INTEGER    number of blocks enclosed in a link block    Core                       ALL              NoOfVectors              CORE
                       5.00 (NMR)                        of a compound file
                       5.00 (MS)
                       5.01 (IMS)
BONDLIST               3.7          STRING    STRING     AN1 AN2 BT (AtomNo.1, AtomNo. 2,             ATOML                      ATOML
                                                         BondType)
BP                     4.24         AFFN      REAL       boiling point in degrees C                   Sample                                      BP                       Substance
                       5.00 (MS)                                                                                                                                           SampleProperties
CASNAME                4.24         STRING    TEXT       substance name in Chemical Abstracts         Sample                                      CASName                  Substance
                       5.00 (MS)                         form
                       5.01 (IMS)
CASREGISTRYNO          4.24         STRING    STRING                                                  Sample                                      CASRegistryNo            Substance
                       5.00 (MS)
CHARGE                 3.7          STRING    STRING     CH AN1 AN2 … ANI                             ATOML                      ATOML
                                                         (CHarge, AtomNo. 1, ... AtomNo. I)
CLASS                  4.24         STRING    STRING     (Coblentz or IUPAC class)                    Technique                  IR, MS           SpectrumQuality          IR, MS                    Coblentz
                       5.00 (MS)                                                                                                                                                                     IUPAC
CLASS                  4.24         STRING    STRING     (Coblentz or IUPAC class)                    Technique                  IR, UVVIS, MS    Coblentz                 SpectrumQuality                                    1, 2, 3 or 4
                       5.00 (MS)                                                                                                                                                                                              A, B or C
CLASS                  4.24         STRING    STRING     (Coblentz or IUPAC class)                    Technique                  IR, IMS, MS      IUPAC                    SpectrumQuality                                    A, B or C
                       5.00 (MS)
Comment(SpectroML)                                                                                    Technique                  UVVIS            Comment                  Measurement
COMMENTS (##= or $$)   4.24         TEXT      TEXT                                                    ALL                        ALL              COMMENT
                       5.00 (MS)
CONCENTRATIONS         4.24         STRING    STRING     list of compounds and impurities and their   Sample                                      Concentration            SubstanceRefs
                       5.00 (MS)                         concentrations in the form:
                       5.01 (IMS)                        (name, concentration, units)
CROSSREFERENCE         4.24         TEXT      TEXT       refer to additional data for same sample,    Sample                                      CrossReferences          SampleProperties
                       5.00 (MS)                         e.g. NMR SPECTRUM: BLOCK_ID = 4 or
                       5.01 (IMS)                        IMS PEAK TABLE: EXTERNAL_FILE =
                                                         ims123.dx
DATACLASS              5.00 (NMR)   STRING    STRING     XYDATA                                       Core          ALL                           SViewType                CoreData                                           xydata
                       5.00 (MS)                         XYPOINTS                                                                                                                                                             profile
                       5.01 (IMS)                        PEAK TABLE                                                                                                                                                           contour
                                                         ASSIGNMENTS
                                                         NTUPLES
DATAPROCESSING         4.24         TEXT      TEXT       information on the data handling like        VENDOR                     ALL              DataProcessing
                       5.00 (NMR)                        background correction, apodisation etc.
                       5.00 (MS)
                       5.01 (IMS)
DATATABLE              5.00 (NMR)   AFFN or   ARRAY      (XY..XY) or (X++(Y..Y))                      Core                       ALL              VectorColHeader          TVector                                            peakmaxx
                       5.00 (MS)    ASDF                                                                                                                                                                                      height
                       5.01                                                                                                                                                                                                   width
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label          Protocols    Dataset     Type        Values                                        AnIML Shell   v1 Techniques v2 Techniques             AnIML Elements           AnIML Parents          AnIML Children                   AnIML Value

DATATYPE                4.24         STRING      STRING      INFRARED SPECTRUM                             Technique     IR                            DataType                   IR                                              Infrared Spectrum
                                                             RAMAN SPECTRUM                                                                                                                                                       Raman Spectrum
                                                             INFRARED PEAK TABLE                                                                                                                                                  Infrared Peaktable
                                                             INFRARED INTERFEROGRAM                                                                                                                                               Infrared Interferogram
                                                             INFRARED TRANSFORMED                                                                                                                                                 Infrared Tranformed Spectrum
                                                             SPECTRUM                                                                                                                                                             Spectrum
                                                             LINK
DATATYPE                5.00 (NMR)   STRING      STRING      NMR FID                                       Technique     NMR                           DataType                   NMR                                             NMR Spectrum
                                                             NMR SPECTRUM                                                                                                                                                         NMR FID
                                                             NMR PEAK TABLE
                                                             NMR PEAK ASSIGNMENTS
                                                                                                           Technique     CHROM                         Datatype                   CHROM                                           chromatogram
                                                                                                           Technique     UVVIS                         Datatype                   UVVIS                                           uv spectrum
DATATYPE                5.00 (MS)    STRING      STRING      MASS SPECTRUM                                 Technique     MS                            DataType                   MS                                              Mass Spectrum
                                                             CONTINUOUS MASS SPECTRUM
                                                                                                           Technique     CHROM                         DataType                   CHROM                                           chromatogram
                                                                                                           Technique     UVVIS                         DataType                   UVVIS                                           uv spectrum
DATATYPE                5.01 (IMS)   STRING      STRING      ION MOBILITY SPECTRUM                         Technique     IMS                           DataType                   IMS                                             Ion Mobility Spectrum
                                                             IMS PEAK TABLE                                                                                                                                                       IMS Peaktable
                                                             IMS PEAK ASSIGNMENTS                                                                                                                                                 IMS Peak Assignments
                                                             LINK
DATE                    4.24         STRING      STRING      YY/MM/DD
                        3.7
                        5.00 (MS)
DELTAR                  4.24         AFFN        REAL        optical retardation per data point in         Core                       ALL              SVector                    CoreData                RealIncrement
                                                             RUNITS
DELTAX                  4.24         AFFN        REAL        nominal spacing between data points on        Core                       ALL              SVector                    CoreData                RealIncrement
                        5.00 (NMR)                           the abscissa in XUNITS
                        5.00 (MS)
DENSITY                 4.24         AFFN        REAL        density in g/cc                               Sample                                      Density                    Substance
                        5.00 (MS)                                                                                                                                                 SampleProperties
END                     4.24
                        3.7
                        5.00 (MS)
                        5.01 (IMS)
ENDNTUPLES              5.00 (NMR)   STRING      STRING      data type, e.g.:
                        5.00 (MS)                            NMR FID
                        5.01                                 MASS SPECTRUM
FACTOR                  5.00 (NMR)   AFFN,       REAL,       factor to convert scaled values of the
                        5.01         AFFN, ...   REAL, ...   corresponding axis to actual values

FIRST                   5.00 (NMR)   AFFN,       REAL,       first unscaled value of the corresponding     Core                       ALL              SVector                    CoreData                RealStart
                        5.00 (MS)    AFFN, ...   REAL, ...   axis in the belonging UNITS                                                                                                                  ImagStart
                        5.01
FIRSTA                  4.24         AFFN        REAL        first unscaled amlitude value in AUNITS,      Core                       ALL              SVector                    CoreData                RealStart
                                                             corresponding to FIRSTR                                                                                                                      ImagStart

FIRSTR                  4.24         AFFN        REAL        first unscaled optical retardation value of   Core                       ALL              SVector                    CoreData                RealStart
                                                             an interferogram in RUNITS                                                                                                                   ImagStart

FIRSTX                 4.24          AFFN        REAL        first unscaled abscissa value in XUNITS       Core                       ALL              SVector                    CoreData                RealStart
                       5.00 (NMR)                                                                                                                                                                         ImagStart
                       5.00 (MS)
                       5.01 (IMS)
FIRSTY                 4.24          AFFN        REAL        first unscaled ordinate value in YUNITS,      Core                       ALL              SVector                    CoreData                RealStart
                       5.00 (NMR)                            corresponding to FIRSTX                                                                                                                      ImagStart
                       5.00 (MS)
                       5.01 (IMS)
INSTRUMENTALPARAMETERS 4.24          STRING      STRING      list of instrumental settings                 VENDOR        ALL          ALL              InstrumentParameters
                       5.00 (MS)
IUPACNAME              5.01          TEXT        TEXT        substance name in IUPAC form                  Sample                                      IUPACName                  Substance
JCAMP-CS               3.7           STRING      STRING      3.7 (version number)
JCAMP-DX               4.24          STRING      STRING      4.24
                       5.00 (NMR)                            5.00
                       5.00 (MS)                             5.01 (version number)
                       5.01 (IMS)
LAST                   5.00 (NMR)    AFFN,       REAL,       last unscaled value of the corresponding
                       5.00 (MS)     AFFN, ...   REAL, ...   axis in the belonging UNITS
                       5.01
LASTR                  4.24          AFFN        REAL        last unscaled optical retardation value of
                                                             an interferogram in RUNITS

LASTX                   4.24         AFFN        REAL        last unscaled abscissa value in XUNITS
                        5.00 (NMR)
                        5.00 (MS)
                        5.01 (IMS)
LONGDATE                5.01         STRING      STRING      YYYY/MM/DD HH:MM:SS.SSS +-UUUU                ALL
                        5.01 (IMS)                           (replace by ISO 8601 format)
MAX                     5.00 (NMR)   AFFN,       REAL,       largest unscaled value of the
                        5.01         AFFN, ...   REAL, ...   corresponding axis in the belonging
                                                             UNITS
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label    Protocols    Dataset     Type        Values                                    AnIML Shell   v1 Techniques v2 Techniques           AnIML Elements             AnIML Parents         AnIML Children              AnIML Value

MAXA              4.24         AFFN        REAL        unscaled maximum amplitude of
                                                       interferogram in AUNITS

MAXRASTER         3.7          AFFN        REAL        maximum of absolute value of X or Y
                                                       coordinates
MAXX              4.24         AFFN        REAL        largest unscaled abscissa value in
                  5.00 (NMR)                           XUNITS
                  5.01 (IMS)

MAXXYZ            3.7          AFFN        REAL        maximum of the absolute value of either
                                                       the X, Y or Z coordinates of the atoms

MAXY              4.24         AFFN        REAL        largest unscaled ordinate value in
                  5.00 (NMR)                           YUNITS
                  5.01 (IMS)


MIN               5.00 (NMR)   AFFN,       REAL,       smallest unscaled value of the
                  5.01         AFFN, ...   REAL, ...   corresponding axis in the belonging
                                                       UNITS
MINA              4.24         AFFN        REAL        unscaled minimum amplitude of
                                                       interferogram in AUNITS

MINX              4.24         AFFN        REAL        smallest unscaled abscissa value in
                  5.00 (NMR)                           XUNITS
                  5.01 (IMS)

MINY              4.24         AFFN        REAL        smallest unscaled ordinate value in
                  5.00 (NMR)                           YUNITS
                  5.01 (IMS)


MOLFORM           4.24         STRING      STRING      molecular formula, e.g. C2 H4 O2          Sample                                      MolForm                  Substance
                  3.7
                  5.00 (MS)
                  5.01 (IMS)
MP                4.24         AFFN        REAL        melting point in degrees C                Sample                                      MP                       Substance
                  5.00 (MS)                                                                                                                                           SampleProperties
MW                4.24         AFFN        REAL        molecular weight                          Sample                                      ChemicalMass             Mass
                  5.00 (MS)
NAMES             4.24         STRING      TEXT        common, trade or other substance names Sample                                         Names                    Substance
                  5.00 (MS)
                  5.01 (IMS)
NPOINTS           4.24         AFFN        INTEGER     number of points in the data table
                  5.00 (NMR)
                  5.00 (MS)
                  5.01 (IMS)
NTUPLES           5.00 (NMR)   STRING      STRING      data type, e.g.:
                  5.00 (MS)                            NMR FID
                  5.01                                 MASS SPECTRUM
ORIGIN            4.24         TEXT        TEXT        name of organisation, tel no etc.         Core                       ALL              CoreOrigin               CORE
                  3.7
                  5.00 (NMR)
                  5.00 (MS)
                  5.01 (IMS)
OWNER             4.24         TEXT        TEXT        owner of proprietary data or PUBLIC       Core                       ALL              CoreOwner                CORE
                  3.7                                  DOMAIN
                  5.00 (NMR)
                  5.00 (MS)
                  5.01 (IMS)
PAGE              5.00 (NMR)   STRING      STRING      SYMBOL = value                            Core                       ALL              NoOfVectors              CORE
                  5.00 (MS)
                  5.01
PATHLENGTH        4.24         STRING      REAL        pathlength in cm                          Technique                  IR, UVVIS        Pathlength               Measurement
PEAKASSIGNMENTS   4.24         STRING      ARRAY       (XA) or (XYA) or (XYWA)                   Technique                  IR, IMS,         PeakTableRef             IR, IMS, UVVIS, CHROM,    CoreRef
                  5.01 (IMS)                           (A = <assignment>)                                                   UVVIS,                                    GENERIC, MS, NMR          MetaMapping
                                                                                                                            CHROM, MS,
                                                                                                                            NMR
PEAKTABLE         4.24         AFFN        ARRAY       (XY..XY) or (XYW..XYW)                    Core                       ALL              VectorColHeader          TVector                                          peakmaxx
                  5.00 (MS)                                                                                                                                                                                            height
                  5.01 (IMS)                                                                                                                                                                                           width
PEAKTABLE         5.00 (NMR)   STRING      ARRAY       (XY..XY), (XYW..XYW) or (XYM..XYM)        Core                       ALL              VectorColHeader          TVector                                          peakmaxx
                                                       (M = multiplicity)                                                                                                                                              height
                                                                                                                                                                                                                       width
PRESSURE          4.24         STRING      STRING      sample pressure in appropriate units      Sample                                      Pressure                 Substance
                                                                                                                                                                      SampleProperties
RADATA            4.24         ASDF        ARRAY       (R++(A..A))                               Core                       ALL              CoreData                 CORE                      SViewType
                                                                                                                                                                                                SVector
                                                                                                                                                                                                TViewType
                                                                                                                                                                                                TVector
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label          Protocols    Dataset   Type     Values                                     AnIML Shell   v1 Techniques v2 Techniques           AnIML Elements           AnIML Parents          AnIML Children                    AnIML Value

RADICAL                 3.7          STRING    STRING   UE AN1 AN2 … ANI (no. of Unpaired          ATOML                      ATOML
                                                        Electrons, AtomNo. 1, … AtomNo. I)
REFRACTIVEINDEX         4.24         AFFN      STRING   1.542^20                                   Sample                                      RefractiveIndex          Substance               Value
                        5.00 (MS)                                                                                                                                       SampleProperties        Temperature
RESOLUTION              4.24         STRING    REAL     nominal resolution of the abscissa in
                        5.00 (NMR)                      XUNITS
                        5.00 (MS)
RFACTOR                 4.24         AFFN      REAL     factor to convert scaled optical
                                                        retardation values to actual values

RUNITS                  4.24         STRING    STRING   MICROMETERS (units of optical              Technique                  IR               Unit                     Units                                           see JCAMP-DX Label "UNIT" for the specific
                                                        retardation for interferograms)                                                                                                                                 technique of interest

SAMPLEDESCRIPTION       4.24         TEXT      TEXT     if the sample is not a pure compound, this Sample                                      SampleDescription        SampleProperties
                        5.00 (MS)                       field should contain ist description
                        5.01 (IMS)
SAMPLEDESCRIPTION       5.01         TEXT      TEXT     sample description and in for NMR          Sample                                      SampleDescription        SampleProperties
                                                        concentration of solute
SAMPLINGPROCEDURE       4.24         TEXT      TEXT     mode of observation, name and model of     TECHNIQUE                  ALL              SAMPLING PROCEDURE
                        5.00 (NMR)                      accessories, ...
                        5.00 (MS)
SOURCEREFERENCE         4.24         TEXT      TEXT     information to locate original spectrum    Sample                                      SourceReference          SampleProperties
                        5.00 (MS)
                        5.01 (IMS)
SPECTROMETERDATASYSTE   4.24         STRING    TEXT     manufacturer, spectrometer model,          VENDOR        ALL                           Instrument
M                       5.00 (MS)                       software system and release number
                        5.01 (IMS)
STATE                   4.24         STRING    STRING   SOLID, LIQUID, GAS, SOLUTION, KBR          Sample                                      State                    SampleProperties                                SOLID
                        5.00 (MS)                       PELLET, POWDER, NUJOL MULL, etc.                                                                                                                                LIQUID
                                                                                                                                                                                                                        GAS
                                                                                                                                                                                                                        PLASMA
                                                                                                                                                                                                                        SUPERCRITICAL FLUID
                                                                                                                                                                                                                        OTHER
STEREOCENTER            3.7          STRING    STRING   AN SD SG (AtomNo., StereoDescriptor        ATOML                      ATOML
                                                        (P or M), StereoGroup)

STEREOMOLECULE          3.7          STRING    STRING   YES                                           Sample                                   StereoSample             Substance
STEREOPAIR              3.7          STRING    STRING   AN1 AN2 SD SG (AtomNo. 1, AtomNo. 2, ATOML                            ATOML
                                                        StereoDescriptor (P, M or 0),
                                                        StereoGroup)
SYMBOL                  5.00 (NMR)   STRING    STRING   symbol to indicate an axis, e.g.: X, Y, R, I,
                        5.00 (MS)                       T, N
                        5.01
TEMPERATURE             4.24         STRING    REAL     sample temperature in degrees C            Sample                                      Temperature              SampleProperties
TIME                    4.24         STRING    STRING   HH:MM:SS
                        3.7
                        5.00 (MS)
TITLE                   4.24         TEXT      TEXT     description of the spectrum                Core                       ALL              CoreTitle                CORE
                        3.7
                        5.00 (NMR)
                        5.00 (MS)
                        5.01 (IMS)
UNITS                                                   units belonging to the values of the       Technique                  UVVIS            Unit                     Units                                           transmittance
                                                        corresponding axis, e.g.: SECONDS,                                                                                                                              percent transmittance
                                                        ARBITRARY UNITS, M/Z, RELATIVE                                                                                                                                  absorbance
                                                        ABUNDANCE                                                                                                                                                       arbitrary units
                                                                                                                                                                                                                        counts
                                                                                                                                                                                                                        milliseconds
                                                                                                                                                                                                                        seconds
                                                                                                                                                                                                                        minutes
                                                                                                                                                                                                                        1/cm
                                                                                                                                                                                                                        micrometers
                                                                                                                                                                                                                        nanometers
                                                                                                                                                                                                                        picometers
UNITS                                                   units belonging to the values of the       Technique                  IR               Unit                     Units                                           1/cm
                                                        corresponding axis, e.g.: SECONDS,                                                                                                                              micrometers
                                                        ARBITRARY UNITS, M/Z, RELATIVE                                                                                                                                  nanometers
                                                        ABUNDANCE                                                                                                                                                       picometers
                                                                                                                                                                                                                        transmittance
                                                                                                                                                                                                                        percent transmittance
                                                                                                                                                                                                                        absorbance
                                                                                                                                                                                                                        arbitrary units
                                                                                                                                                                                                                        counts
                                                                                                                                                                                                                        kubelka munk
                                                                                                                                                                                                                        milliseconds
                                                                                                                                                                                                                        seconds
                                                                                                                                                                                                                        minutes
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label   Protocols    Dataset       Type          Values                                       AnIML Shell   v1 Techniques v2 Techniques            AnIML Elements           AnIML Parents         AnIML Children                    AnIML Value

                                                                                                       Technique                  CHROM            Unit                      Units                                          seconds
                                                                                                                                                                                                                            milliseconds
                                                                                                                                                                                                                            microseconds
                                                                                                                                                                                                                            nanoseconds
                                                                                                                                                                                                                            counts
                                                                                                                                                                                                                            microamperes
                                                                                                                                                                                                                            nanoamperes
                                                                                                                                                                                                                            picoamperes
                                                                                                                                                                                                                            relative abundance
                                                                                                                                                                                                                            arbitrary units
                                                                                                       Technique                  MS               Unit                      Units                                          m/z
                                                                                                                                                                                                                            seconds
                                                                                                                                                                                                                            channel number
                                                                                                                                                                                                                            arbitrary units
                                                                                                                                                                                                                            relative abundance
                                                                                                                                                                                                                            counts
                                                                                                       Technique                  NMR              Unit                      Units                                          seconds
                                                                                                                                                                                                                            hertz
                                                                                                                                                                                                                            ppm
                                                                                                                                                                                                                            arbitrary units
UNITS            5.00 (NMR)   STRING,       STRING,       units belonging to the values of the         Technique                  IMS              Unit                      Units                                          seconds
                 5.00 (MS)    STRING, ...   STRING, ...   corresponding axis, e.g.: SECONDS,                                                                                                                                milliseconds
                 5.01                                     ARBITRARY UNITS, M/Z, RELATIVE                                                                                                                                    microseconds
                                                          ABUNDANCE                                                                                                                                                         nanoseconds
                                                                                                                                                                                                                            microamperes
                                                                                                                                                                                                                            nanoamperes
                                                                                                                                                                                                                            picoamperes
VARDIM           5.00 (NMR)   AFFN,         INTEGER,     number of data points of the
                 5.00 (MS)    AFFN, ...     INTEGER, ... corresponding axis
                 5.01
VARFORM          5.00 (NMR)   STRING,       STRING,       data form: AFFN or ASDF
                 5.00 (MS)    STRING, ...   STRING, ...
                 5.01
VARNAME          5.00 (NMR)   STRING,       STRING,       variable name, e.g.: TIME, FID/REAL,
                 5.00 (MS)    STRING, ...   STRING, ...   FID/IMAG, PAGE NUMBER, MASS,
                 5.01                                     INTENSITY, RETENTION TIME
VARTYPE          5.00 (NMR)   STRING,       STRING,       INDEPENDENT
                 5.00 (MS)    STRING, ...   STRING, ...   DEPENDENT
                 5.01                                     PAGE
WISWESSER        4.24         STRING        STRING        Wiswesser line notation                      Sample                                      Wiswesser                 Structure
XFACTOR          4.24         AFFN          REAL          factor to convert scaled abscissa values     DO NOT                     DO NOT USE       DO NOT USE
                 5.00 (NMR)                               to actual values                             USE
                 5.00 (MS)
                 5.01 (IMS)
XLABEL           4.24         TEXT          TEXT          label of the X-axis                          CORE                       ALL              LABELi
                 5.00 (MS)
                 5.01 (IMS)
XUNITS           4.24         STRING        STRING        1/CM                                         Technique                  IR               Unit                      Units                                          see JCAMP-DX Label "UNIT" for the specific
                                                          MICROMETERS                                                                                                                                                       technique of interest
                                                          NANOMETERS
                                                          SECONDS
XUNITS           5.00 (NMR)   STRING        STRING        SECONDS, HZ, PPM                             Technique                  NMR              Unit                      Units                                          see JCAMP-DX Label "UNIT" for the specific
                                                                                                                                                                                                                            technique of interest
XUNITS           5.00 (MS)    STRING        STRING        M/Z                                          Technique                  MS               Unit                      Units                                          see JCAMP-DX Label "UNIT" for the specific
                                                          SECONDS                                                                                                                                                           technique of interest
                                                          CHANNEL NUMBER
                                                          ARBITRARY UNITS
XUNITS           5.01 (IMS)   STRING        STRING        SECONDS                                      Technique                  MS               Unit                      Units                                          see JCAMP-DX Label "UNIT" for the specific
                                                          MILLISECONDS                                                                                                                                                      technique of interest
                                                          MICROSECONDS
                                                          NANOSECONDS
XYDATA           4.24         AFFN or       ARRAY         (X++(Y..Y))                                  Core                       ALL              CoreData                  CORE                    SViewType
                 5.00 (NMR)   ASDF                                                                                                                                                                   SVector
                 5.00 (MS)                                                                                                                                                                           TViewType
                 5.01 (IMS)                                                                                                                                                                          TVector
XYPOINTS         4.24         AFFN          ARRAY         (XY..XY)                                     Core                       ALL              CoreData                  CORE                    SViewType
                 5.00 (NMR)                                                                                                                                                                          SVector
                 5.01 (IMS)                                                                                                                                                                          TViewType
                                                                                                                                                                                                     TVector
XYRASTER         3.7          AFFN          ARRAY         AN X Y Z (AtomNo., coordinates for           ATOML                      ATOML
                                                          graphical representation of the structure)

XYZ              3.7          AFFN          ARRAY         AN X Y Z (AtomNo., physically                ATOML                      ATOML
                                                          meaningful coordinates)
XYZFACTOR        3.7          AFFN          REAL          factor used to scale the integer atom        ATOML                      ATOML
                                                          coordinates into the original Angstrom
                                                          units
XYZSOURCE        3.7                        TEXT          source of the 3D coordinates                 ATOML                      ATOML
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label   Protocols    Dataset   Type     Values                                     AnIML Shell   v1 Techniques v2 Techniques            AnIML Elements           AnIML Parents          AnIML Children                    AnIML Value

YFACTOR          4.24         AFFN      REAL     factor to convert scaled ordinate values   DO NOT        DO NOT USE   DO NOT USE       DO NOT USE
                 5.00 (NMR)                      to actual values                           USE
                 5.00 (MS)
                 5.01 (IMS)
YLABEL           4.24         TEXT      TEXT     label of the Y-axis                        CORE          ALL                           LABELi
                 5.00 (MS)
                 5.01 (IMS)
YUNITS           4.24         STRING    STRING   TRANSMITTANCE                              Technique     IR                            Unit                      Units                                           see JCAMP-DX Label "UNIT" for the specific
                                                 REFLECTANCE                                                                                                                                                      technique of interest
                                                 ABSORBANCE
                                                 KUBELKA-MUNK
                                                 ARBITRARY UNITS
YUNITS           5.00 (NMR)   STRING    STRING   ARBITRARY UNITS                            Technique     NMR                           Unit                      Units                                           see JCAMP-DX Label "UNIT" for the specific
                                                                                                                                                                                                                  technique of interest
YUNITS           5.00 (MS)    STRING    STRING   RELATIVE ABUNDANCE                         Technique     MS                            Unit                      Units                                           see JCAMP-DX Label "UNIT" for the specific
                                                 COUNTS                                                                                                                                                           technique of interest
                                                 ARBITRARY UNITS
YUNITS           5.01         STRING    STRING   ARBITRARY UNITS                            Technique     NMR                           Unit                      Units                                           see JCAMP-DX Label "UNIT" for the specific
                                                 POWER                                                                                                                                                            technique of interest
                                                 MAGNITUDE
YUNITS           5.01 (IMS)   STRING    STRING   MICROAMPERES                               Technique     IMS                           Unit                      Units                                           see JCAMP-DX Label "UNIT" for the specific
                                                 NANOAMPERES                                                                                                                                                      technique of interest
                                                 PICOAMPERES
ZPD              4.24         AFFN      REAL     zero path difference                       Technique     IR                            ZPD                       Measurement


                                                                                            Technique     NMR                           Measurement               NMR                     Nucleus
                                                                                                                                                                                          ObserveFrequency
                                                                                                                                                                                          MagneticField
                                                                                                                                                                                          AcquisitionMode
                                                                                                                                                                                          AcquisitionTime
                                                                                                                                                                                          PreAcquisitionDelays
                                                                                                                                                                                          SignalAveraging
                                                                                                                                                                                          PhaseCorrZeroOrder
                                                                                                                                                                                          PhaseCorrFirstOrder
                                                                                                                                                                                          SolventReference
                                                                                                                                                                                          ShiftReference
                                                                                                                                                                                          ReferencePoint
                                                                                                                                                                                          PulseSequence
                                                                                                                                                                                          Observe90
                                                                                                                                                                                          DecouplerFrequencies
                                                                                                                                                                                          MASFrequency
                                                                                                                                                                                          FilterWidth
                                                                                                                                                                                          SpinningRate
                                                                                                                                                                                          RelaxationTimes
                                                                                                                                                                                          ZeroFill
                                                                                                                                                                                          PeakPickMinInt
                                                                                                                                                                                          PeakPickMaxInt
                                                                                            Technique     IR                            Measurement               IR                      CouplingConstants
                                                                                                                                                                                          Alias
                                                                                                                                                                                          PathLength
                                                                                                                                                                                          ZPD
                                                                                            Technique     IMS                           Measurement               IMS                     SignalAveraging
                                                                                                                                                                                          CarrierGas
                                                                                                                                                                                          CarrierGasFlow
                                                                                                                                                                                          CarrierGasMoisture
                                                                                                                                                                                          DriftGas
                                                                                                                                                                                          DriftGasFlow
                                                                                                                                                                                          Temperature
                                                                                                                                                                                          Pressure
                                                                                                                                                                                          ElectricField
                                                                                                                                                                                          IonizationMode
                                                                                                                                                                                          IonizationSource
                                                                                                                                                                                          IonizationEnergy
                                                                                                                                                                                          IonPolarity
                                                                                                                                                                                          ReducedMobility
                                                                                                                                                                                          RepetitionRate
                                                                                                                                                                                          ShutterPotential
                                                                                                                                                                                          ShutterOpeningTime
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label   Protocols    Dataset   Type   Values   AnIML Shell   v1 Techniques v2 Techniques           AnIML Elements           AnIML Parents          AnIML Children       AnIML Value

                                                        Technique     MS                            Measurement              MS                      ScanNumber
                                                                                                                                                     ScanFunction
                                                                                                                                                     ScanDirection
                                                                                                                                                     ScanLaw
                                                                                                                                                     ScanTime
                                                                                                                                                     ScanRate
                                                                                                                                                     Inlet
                                                                                                                                                     InletTemperature
                                                                                                                                                     RetentionTime
                                                                                                                                                     SourceTemperature
                                                                                                                                                     EmissionCurrent
                                                                                                                                                     FilamentCurrent
                                                                                                                                                     IonizationMode
                                                                                                                                                     IonizationEnergy
                                                                                                                                                     ReagentGas
                                                                                                                                                     ReagentGasPressure
                                                                                                                                                     LaserWavelength
                                                                                                                                                     FABType
                                                                                                                                                     FABMatrix
                                                                                                                                                     AcceleratingVoltage
                                                                                                                                                     DetectorType
                                                                                                                                                     DetectorEntrancePotential
                                                                                                                                                     DetectorPotential
                                                                                                                                                     AcquisitionRange
                                                                                                                                                     MassAnalyzer
                                                                                                                                                     TandemScanningMethod
                                                                                                                                                     ResolutionMethod
                                                                                                                                                     ResolutionType
                                                                                                                                                     TotalIonCurrent
                                                                                                                                                     ReconstructedIonCurrent
                                                                                                                                                     MonoIsotopicMass
                                                        Technique     UVVIS                         Measurement              UVVIS                   ScanMode
                                                                                                                                                     ReferenceSample
                                                                                                                                                     Filter
                                                                                                                                                     PathLength
                                                                                                                                                     SignalNoise
                                                                                                                                                     ScanNumbers
                                                                                                                                                     ScanDuration
                                                                                                                                                     Comment
                                                                                                                                                     Qualificationreference
                                                                                                                                                     ProficiencyReference
                                                                                                                                                     Transmittancereference
                                                                                                                                                     WavelengthReference
                                                        Technique     IR                            Units                    IR                      Unit
                                                                                                                                                     VectorID
                                                        Technique     IMS                           Units                    IMS                     Unit
                                                                                                                                                     VectorID
                                                        Technique     GENERIC                       Units                    GENERIC                 Unit
                                                                                                                                                     VectorID
                                                        Technique     UVVIS                         Units                    UVVIS                   Unit
                                                                                                                                                     VectorID
                                                        Technique     CHROM                         Units                    CHROM                   Unit
                                                                                                                                                     VectorID
                                                        Technique     MS                            Units                    MS                      Unit
                                                                                                                                                     VectorID
                                                        Technique     NMR                           Units                    NMR                     Unit
                                                                                                                                                     VectorID
                                                        Technique     IR, IMS, UVVIS, GENERIC       VectorID                 Units
                                                                      CHROM, MS,
                                                                      NMR

                                                        Technique                                   CoreRef                  PeakTableRef
                                                        Technique     IR, IMS, UVVIS, Generic       MetaMapping              PeakTableRef            TVectorRef
                                                                      CHROM, MS,                                                                     ColumnLabel
                                                                      NMR

                                                        Sample                                      Substance                SampleSet               BeilsteinLawsonNo
                                                                                                                                                     CASName
                                                                                                                                                     CASRegistryNo
                                                                                                                                                     IUPACName
                                                                                                                                                     Names
                                                                                                                                                     MolForm
                                                                                                                                                     Structure
                                                                                                                                                     Mass
                                                                                                                                                     BP
                                                                                                                                                     Density
                                                                                                                                                     MP
                                                                                                                                                     RefractiveIndex
                                                                                                                                                     StereoSample
                                                                                                                                                     Pressure
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label   Protocols    Dataset   Type   Values   AnIML Shell   v1 Techniques v2 Techniques            AnIML Elements            AnIML Parents          AnIML Children                    AnIML Value

                                                        Sample                                      Structure                 Substance                Smiles
                                                                                                                                                       Wisswesser
                                                        Sample                                      Mass                      Substance                ChemicalMass
                                                                                                                                                       NominalMass
                                                                                                                                                       MonoIsotopicMass
                                                        Sample                                      Sample                    SampleSet                SampleProperties
                                                                                                                                                       SubstanceRefs
                                                        Sample                                      SampleProperties          Sample                   BP
                                                                                                                                                       Density
                                                                                                                                                       MP
                                                                                                                                                       Pressure
                                                                                                                                                       RefractiveIndex
                                                                                                                                                       SampleDescription
                                                                                                                                                       SourceReference
                                                                                                                                                       CrossReference
                                                                                                                                                       State
                                                                                                                                                       Temperature
                                                                                                                                                       Humidity
                                                                                                                                                       Matrix
                                                                                                                                                       Storage
                                                                                                                                                       Disposal
                                                                                                                                                       Precautions
                                                                                                    SubstanceRefs             Sample                   SubstanceID
                                                                                                                                                       Concentration
                                                                                                                                                       Unit
                                                        Sample                                      SampleSetAuditTrail       SampleSet
                                               in %     Sample                                      Humidity                  SampleProperties
                                                        Sample                                      SubstanceID               SubstanceRefs
                                                        Sample                                      Unit                      SubstanceRefs
                                                        Technique     IR, IMS, UVVIS, GENERIC       TVectorRef                MetaMapping
                                                                      CHROM, NMR,
                                                                      MS

                                                        Technique     IR, IMS, UVVIS. Generic       ColumnLabel               MetaMapping              UserDefined
                                                                      CHROM                                                                            PreDefined

                                                        Vendor        IR, IMS, UVVIS, Generic       UserDefined               ColumnLabel
                                                                      CHROM, MS,
                                                                      NMR

                                                        Technique     IR                            PreDefined                ColumnLabel                                       AssignedGroup
                                                        Technique     IMS                           PreDefined                ColumnLabel
                                                        Technique     MS                            PreDefined                ColumnLabel                                       Fragment
                                                        Technique     NMR                           PreDefined                ColumnLabel                                       AtomNo
                                                        Sample        IR, IMS        ALL            SampleSet                                          Substance
                                                                                                                                                       Sample
                                                                                                                                                       SampleSetAuditTrail
                                                        Technique     IR                            IR                                                 DataType
                                                                                                                                                       SpectrumQuality
                                                                                                                                                       SolventName
                                                                                                                                                       Measurement
                                                                                                                                                       Units
                                                                                                                                                       PeakTableRef
                                                                                                                                                       SampleSet
                                                        Technique                    Generic        GENERIC                                            DataType
                                                                                                                                                       SolventName
                                                                                                                                                       Measurement
                                                                                                                                                       Units
                                                                                                                                                       PeakTableRef
                                                                                                                                                       SampleSet
                                                        Technique     IMS                           IMS                                                DataType
                                                                                                                                                       SolventName
                                                                                                                                                       Measurement
                                                                                                                                                       Units
                                                                                                                                                       PeakTableRef
                                                                                                                                                       SampleSet
                                                        Technique     UVVIS                         UVVIS                                              DataType
                                                                                                                                                       SpectrumQuality
                                                                                                                                                       SolventName
                                                                                                                                                       Measurement
                                                                                                                                                       Units
                                                                                                                                                       PeakTableRef
                                                                                                                                                       SampleSet
                                                        Technique     CHROM                         CHROM                                              DataType
                                                                                                                                                       ChromatographySolvents
                                                                                                                                                       Measurement
                                                                                                                                                       Units
                                                                                                                                                       PeakTableRef
                                                                                                                                                       SampleSet
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label                Protocols   Dataset   Type   Values   AnIML Shell   v1 Techniques v2 Techniques           AnIML Elements           AnIML Parents          AnIML Children                     AnIML Value

                                                                    Technique     NMR                           NMR                                              DataType
                                                                                                                                                                 SolventName
                                                                                                                                                                 Measurement
                                                                                                                                                                 Units
                                                                                                                                                                 PeakTableRef
                                                                                                                                                                 SampleSet
                                                                    Technique     MS                            MS                                               DataType
                                                                                                                                                                 SpectrumQuality
                                                                                                                                                                 SolventName
                                                                                                                                                                 Measurement
                                                                                                                                                                 Units
                                                                                                                                                                 PeakTableRef
                                                                                                                                                                 SampleSet
                                                                    Core          ALL                           CORE                                             CoreTitle
                                                                                                                                                                 CoreOwner
                                                                                                                                                                 CoreOrigin
                                                                                                                                                                 NoOfVectors
                                                                                                                                                                 CoreData
                                                                                                                                                                 CoreAuditTrail
                                                                    Core          ALL                           SViewType                CoreData                                        xydata
                                                                                                                                                                                         profile
                                                                                                                                                                                         contour
                                                                    Core          ALL                           SVector                  CoreData                Reference
                                                                                                                                                                 RealPart
                                                                                                                                                                 RealStart
                                                                                                                                                                 RealIncrement
                                                                                                                                                                 ImaginaryPart
                                                                                                                                                                 ImagStart
                                                                                                                                                                 ImagIncrement
                                                                    Core          ALL                           Reference                SVector
                                                                    Core          ALL                           RealPart                 SVector
                                                                    Core          ALL                           RealStart                SVector
                                                                    Core          ALL                           RealIncreament           SVector
                                                                    Core          ALL                           ImaginaryPart            SVector
                                                                    Core          ALL                           ImagStart                SVector
                                                                    Core          ALL                           ImagIncrement            SVector
                                                                    Core          ALL                           TViewType                CoreData                                        peaks
                                                                                                                                                                                         points
                                                                    Core          ALL                           TVector                  CoreData                Contents                see "VectorColHeader" for table attributes
                                                                    Core          ALL                           Contents                 TVector
                                                                    Core          ALL                           DateTime                 CoreAuditTrail
                                                                    Core          ALL                           Person                   CoreAuditTrail
                                                                    Core          ALL                           Info                     CoreAuditTrail
                                                                    Core          ALL                           Place                    CoreAuditTrail
                                                                    Core          ALL                           Reason                   CoreAuditTrail


ScanMode (SpectroML)                                                Vendor        UVVIS                         ScanMode                 Measurement
ReferenceSample (SpectroML)                                         Technique     UVVIS                         ReferenceSample          Measurement

Filter(SpectroML)                                                   Technique     UVVIS                         Filter                   Measurement
SignalNoise(SpectroML)                                              Technique     UVVIS                         SignalNoise              Measurement
ScanMode (SpectroML)                                                Technique     UVVIS                         ScanNumbers              Measurement
ScanMode (SpectroML)                                                Technique     UVVIS                         ScanDuration             Measurement
ScanMode (SpectroML)                                                Technique     UVVIS                         QualificationReference   Measurement
ScanMode (SpectroML)                                                Technique     UVVIS                         ProficiencyReference     Measurement
ScanMode (SpectroML)                                                Technique     UVVIS                         TransmittanceReference   Measurement
ScanMode (SpectroML)                                                Technique     UVVIS                         WavelengthReference      Measurement
                                                                    Technique     MS                            Value                    ScanRate
                                                                    Technique     MS                            Unit                     ScanRate                                        seconds/decade
                                                                                                                                                                                         masses/second
                                                                    Technique     MS                            First                    AcquisitionRange
                                                                    Technique     MS                            Last                     AcquisitionRange
                                                                    Technique     MS                            Value                    TotalIonCurrent
                                                                    Technique     MS                            Unit                     TotalIonCurrent                                 counts
                                                                                                                                                                                         volts
                                                                    Technique     NMR                           Real                     PreAcquisitionDelays
                                                                    Technique     NMR                           Imaginary                PreAcquisitionDelays
                                                                    Technique     NMR                           SRType                   ShiftReference                                  internal
                                                                                                                                                                                         external
                                                                    Technique     NMR                           RefCompound              ShiftReference
                                                                    Technique     NMR                           ShiftValue               ShiftReference
                                                                    Technique     NMR                           PointNo                  ShiftReference
                                                                    Technique     NMR                           PulseFreq                DecouplerFrequencies
                                                                    Technique     NMR                           PulseLength              DecouplerFrequencies
                                                                    Technique     NMR                           Value                    FilterWidth
                                                                    Technique     NMR                           Algorithm                FilterWidth
                                                                    Technique     NMR                           X                        RelaxationTimes
                                                                    Technique     NMR                           Y                        RelaxationTimes
                                                                    Technique     NMR                           R                        RelaxationTimes
                                                                    Technique     NMR                           A                        CouplingConstants
JCAMP-DX Published Standard Labels mapped to AnIML


JCAMP-DX Label   Protocols    Dataset   Type   Values   AnIML Shell   v1 Techniques v2 Techniques       AnIML Elements          AnIML Parents   AnIML Children   AnIML Value

                                                        Technique     NMR                           B                    CouplingConstants
                                                        Technique     NMR                           J                    CouplingConstants
ASTM E1947 (Chromatography) and E2077 (MS) netCDF Labels mapped to JCAMP-DX and AnIML


                Mass Spectrometry            Chromatography                              JCAMP-DX Draft                                                                                                                                    v1           v2
                                                                                                                          Protocol   Type             Mandatory                      Values                              AnIML Shell                                        AnIML Elements   AnIML Parents           AnIML Children   AnIML Value
                   netCDF Label              netCDF Label                                Chromatography Equivalent                                                                                                                     Techniques   Techniques
         Administrative Information Class             Administrative Information Class
dataset-completeness                         dataset-completeness                        ##SOURCE REFERENCE=                4.24     STRING               Y                                                                     N/A       N/A             N/A                     N/A                                                                        N/A
C1 M12345                                    C1 M12345
protocol-template-revision                   protocol-template-revision                  ##SOURCE REFERENCE=                4.24     STRING               Y                                                                 CORE          ALL             ALL                    Version                                                                      1
C1 M12345                                    C1 M12345
netcdf-revision                              netcdf-revision                             ##SOURCE REFERENCE=                4.24     STRING               Y                                                                     N/A       N/A             N/A                     N/A                                                                        N/A
C1 M12345                                    C1 M12345
languages                                    languages                                   ##SOURCE REFERENCE=                4.24     STRING                                          ISO-639 Languages or other                 N/A       N/A             N/A                     N/A                                                                        N/A
C5 . . .                                     C5 . . .
administrative-comments                      administrative-comments                     ##SOURCE REFERENCE=                4.24     STRING                                                                                 CORE          ALL             ALL                  COMMENTS
C1 or C2 . . .                               C1 or C2 . . .
dataset-origin                               dataset-origin                              ##ORIGIN=                          4.24     STRING               Y                                                              Core                       ALL          CoreOrigin                  CORE
C1 M4                                        C1 M5
dataset-owner                                dataset-owner                               ##OWNER=                           4.24     STRING                                                                              Core                       ALL          CoreOwner                   CORE
C1 . . .                                     C1 . . .
dataset-date-time-stamp                      dataset-date-time-stamp                     ##LONGDATE=                        5.01     STRING                                                                                 CORE          ALL             ALL                    DATE
C1 M1234                                     C1 . . .
injection-date-time-stamp                    injection-date-time-stamp                   ##INSTRUMENTAL PARAMETERS=         4.24     STRING               Y                                                              Technique     CHROM                     InjectionTime               Measurement
C1 M1234                                     C1 M12345
experiment-title                             experiment-title                            ##TITLE=                           4.24     STRING                                                                                 CORE          ALL             ALL                    TITLE
C1 . . .                                     C1 . . .
experiment-cross-references                                                              ##CROSS REFERENCE=                 4.24     STRING (ARRAY)                                                                      TECHNIQUE        MS              ALL          EXPERIMENT CROSS
C3 or C4                                                                                                                                                                                                                                                                  REFERENCES
operator-name                                operator-name                               ##SOURCE REFERENCE=                4.24     STRING               Y                                                                 CORE          ALL             ALL              OPERATOR
C1 M4                                        C1 M5
experiment-type                                                      _                                                               STRING                                          CENTROIDED MASS SPECTRUM            TECHNIQUE        MS              ALL           EXPERIMENT TYPE                                               centroided mass spectrum
C1 or C4                                                                                                                                                                             CONTINUUM MASS SPECTRUM                                                                                                                          continuum mass spectrum
                                                                                                                                                                                     LIBRARY MASS SPECTRUM                                                                                                                            library mass spectrum
                                             separation-experiment-type                  ##SAMPLING PROCEDURE=              4.24     STRING                                                                              TECHNIQUE     ALL CHROM                          SEPARATION
                                             C1 . . .                                                                                                                                                                                                                   EXPERIMENT TYPE
                                             company-method-name                         ##SAMPLING PROCEDURE=              4.24     STRING                                                                              TECHNIQUE     ALL CHROM                         METHOD NAME
                                             C1 . . .
                                             company-method-id                           ##SAMPLING PROCEDURE=              4.24     STRING                                                                              TECHNIQUE     ALL CHROM                               METHOD ID
                                             C1 . . .
pre-experiment-program-name                  pre-experiment-program-name                 ##DATA PROCESSING=                 4.24     STRING                                                                                VENDOR      ALL CHROM                         PRE EXPERIMENT
C2 or C5                                     C5 . . .                                                                                                                                                                                                                    PROGRAM NAME
post-experiment-program-name                 post-experiment-program-name                ##DATA PROCESSING=                 4.24     STRING                                                                                VENDOR      ALL CHROM                        POST EXPERIMENT
C2 or C5                                     C5 . . .                                                                                                                                                                                                                    PROGRAM NAME
number-of-times-processed                                                                                                            INTEGER                                                                               VENDOR         MS              ALL           TIMES PROCESSED
C5
number-of-times-calibrated                                                                                                           INTEGER                                                                               VENDOR         MS              ALL           TIMES CALIBRATED
C5
calibration-history                                                                                                                  STRING ARRAY
C5
source-file-reference                        source-file-reference                       ##SOURCE REFERENCE=                4.24     STRING               Y                                                                 CORE          ALL             ALL                  SOURCE
C5 M4                                        C5 M5                                                                                                                                                                                                                            REFERENCE
source-file-format                                                                                                                   STRING
C5
source-file-date-time-stamp                                                                                                          STRING                                                                                 CORE          ALL             ALL       SOURCE FILE DATE STAMP
C5 M4
external-file-references                                                                                                             STRING ARRAY
C5
error-log                                    error-log                                   ##SOURCE REFERENCE=                4.24     STRING                                                                                 CORE          ALL             ALL                 ERROR LOG
C5 . . .                                     C5 . . .
          Instrument ID Information Class
instrument-component-number                                                                                                          INTEGER              Y                                                                VENDOR
C5 M5
instrument-component-name                                                                                                            STRING               Y                                                                VENDOR
C5 M5
instrument-component-id                                                                                                              STRING               Y                                                                VENDOR
C5 M5
instrument-component-manufacturer                                                                                                    STRING               Y                                                                VENDOR
C4 or C5 M5
instrument-component-model-number                                                                                                    STRING               Y                                                                VENDOR
C4 or C5 M5
instrument-component-serial-number                                                                                                   STRING               Y                                                                VENDOR
C5 M5
instrument-component-id-comments                                                                                                     STRING               Y                                                                VENDOR
C5 M5
instrument-component-software-version                                                                                                STRING               Y                                                                VENDOR
C2 or C5 M5
instrument-component-firmware-version                                                                                                STRING               Y                                                                VENDOR
C2 or C5 M5
operating-system-revision                                                                                                            STRING               Y                                                                VENDOR
C5 M5
application-software-revision                                                                                                        STRING               Y                                                                VENDOR
C5 M5
      Sample-Description Information Class       Sample-Description Information Class
sample-owner                                                                                                                         STRING                                                                                SAMPLE                                           SAMPLE OWNER
C5
sample-receipt-date-time-stamp                                                                                                       STRING                                                                                SAMPLE                                     SAMPLE RECEIPT DATE
C5
internal-sample-id                                                                                                                   STRING                                                                                SAMPLE                                      INTERNAL SAMPLE ID
C1
external-sample-id                                                                                                                   STRING                                                                                SAMPLE                                      EXTERNAL SAMPLE ID
C5
sampling-procedure-name                                                                                                              STRING                                                                                SAMPLE                                     SAMPLING PROCEDURE
C5                                                                                                                                                                                                                                                                           NAME
sampling-preparation-procedure                                                                                                       STRING                                                                                SAMPLE                                    SAMPLING PREPARATION
C4                                                                                                                                                                                                                                                                        PROCEDURE
sample-state                                                                                                                         STRING                                          SOLID, LIQUID, GAS, SUPERCRITICAL     SAMPLE                                        SAMPLE STATE                                                  solid, liquid, gas, supercritical fluid, plasma,
C4                                                                                                                                                                                   FLUID, PLASMA, OTHER                                                                                                                                                    other
sample-matrix                                                                                                                        STRING                                                                                Sample                                                Matrix           SampleProperties                                          SOLID
C4                                                                                                                                                                                                                                                                                                                                                          LIQUID
                                                                                                                                                                                                                                                                                                                                                             GAS
                                                                                                                                                                                                                                                                                                                                                           PLASMA
                                                                                                                                                                                                                                                                                                                                                  SUPERCRITICAL FLUID
                                                                                                                                                                                                                                                                                                                                                            OTHER
sample-storage-information                                                                                                           STRING                                                                                Sample                                                Storage          SampleProperties
C5
sample-disposal-information                                                                                                          STRING                                                                                Sample                                Disposal                         SampleProperties
C5
sample-history                                                                                                                       STRING                                                                                SAMPLE                                           SAMPLE HISTORY
C5
sample-preparation-comments                                                                                                          STRING                                                                                SAMPLE                                     SAMPLE PREPARATION
C5                                                                                                                                                                                                                                                                        COMMENTS
sample-id-comments                                                                                                                   STRING                                                                                SAMPLE                                        ID COMMENTS
C5 . . .
manual-handling-precautions                                                                                                          STRING                                                                              Sample                                  Precautions                 SampleProperties
C5
sample-id-comments                           sample-id-comments                          ##SOURCE REFERENCE=                4.24     STRING                                                                                SAMPLE         ALL             ALL                  COMMENTS
C5                                           C5 . . .
                                             sample-id                                   ##SOURCE REFERENCE=                4.24     STRING                                                                              Technique     CHROM                     SampleID                    Measurement
                                                                                                                                                                  This is an array




                                             C1 . . .
                                             sample-name                                 ##SOURCE REFERENCE= & ##TITLE=     4.24     STRING                                                                              Technique     CHROM                     SampleName                  Measurement
                                             C1 . . .
ASTM E1947 (Chromatography) and E2077 (MS) netCDF Labels mapped to JCAMP-DX and AnIML




                                                                                                                             This is an array
                 Mass Spectrometry    Chromatography            JCAMP-DX Draft                                                                                                                                   v1           v2
                                                                                             Protocol   Type     Mandatory                      Values                                         AnIML Shell                                        AnIML Elements     AnIML Parents      AnIML Children   AnIML Value
                   netCDF Label       netCDF Label              Chromatography Equivalent                                                                                                                    Techniques   Techniques
                                      sample-type               ##SOURCE REFERENCE=            4.24     STRING                                                                                    CORE          ALL          ALL                   SAMPLE TYPE
                                      C1 . . .
                                      sample-injection-volume   ##INSTRUMENTAL PARAMETERS=     4.24     REAL                                                                                   Technique     CHROM                     InjectionVolume               Measurement        Amount
                                      C3 . . .                                                                                                                                                                                                                                          Unit
                                      sample-amount             ##SOURCE REFERENCE=            4.24     REAL                                                                                   TECHNIQUE          ALL        ALL                 SAMPLE AMOUNT
                                      C3 . . .
Test Method Information Class
separation-experiment-type                                                                              STRING                                  GAS-LIQUID CHROMATOGRAPHY,                      Technique    CHROM                     ChromatographyType            Measurement                         AFFINITY
C1                                                                                                                                              GAS-SOLID CHROMATOGRAPHY,                                                                                                                                ANION EXCHANGE
                                                                                                                                                NORMAL PHASE LIQUID                                                                                                                                      CAPILLARY ELECTROPHORESIS
                                                                                                                                                CHROMATOGRAPHY,                                                                                                                                          CAPILLARY ELECTROCHROMATOGRAPHY
                                                                                                                                                REVERSE PHASE LIQUID                                                                                                                                     CAPILLARY ZONE ELECTROPHORESIS
                                                                                                                                                CHROMATOGRAPHY,                                                                                                                                          CATION EXCHANGE
                                                                                                                                                ION EXCHANGE LIQUID                                                                                                                                      DISPLACEMENT
                                                                                                                                                CHROMATOGRAPHY,                                                                                                                                          ENZYMOPHORESIS
                                                                                                                                                SIZE EXCLUSION LIQUID                                                                                                                                    ION EXCLUSION
                                                                                                                                                CHROMATOGRAPHY,                                                                                                                                          ISOTACHOPHORESIS
                                                                                                                                                ION PAIR LIQUID CHROMATOGRAPHY,                                                                                                                          NORMAL PHASE
                                                                                                                                                OTHER LIQUID CHROMATOGRAPHY,
                                                                                                                                                                                                                                                                                                         REVERSED PHASE
                                                                                                                                                SUPERCRITICAL FLUID
                                                                                                                                                                                                                                                                                                         SIZE EXCLUSION
                                                                                                                                                CHROMATOGRAPHY,
                                                                                                                                                                                                                                                                                                         SUPERCRITICAL FLUID
                                                                                                                                                THIN LAYER CHROMATOGRAPHY,
                                                                                                                                                                                                                                                                                                         THIN LAYER
                                                                                                                                                FIELD FLOW FRACTIONATION,
                                                                                                                                                CAPILLARY ZONE ELECTROPHORESIS,                                                                                                                          GAS-LIQUID
                                                                                                                                                OTHER CHROMATOGRAPHY,                                                                                                                                    GAS-SOLID
                                                                                                                                                NO CHROMATOGRAPHY                                                                                                                                        ION PAIR
                                                                                                                                                                                                                                                                                                         FIELD FLOW FRACTIONATION
                                                                                                                                                                                                                                                                                                         OTHER
mass-spectrometer-inlet                                                                                 STRING                                  MEMBRANE SEPARATOR,                            TECHNIQUE                                                                                                 MEMBRANE SEPARATOR,
C1                                                                                                                                              CAPILLARY DIRECT,                                                                                                                                        CAPILLARY DIRECT,
                                                                                                                                                OPEN SPLIT,                                                                                                                                              OPEN SPLIT,
                                                                                                                                                JET SEPARATOR,                                                                                                                                           JET SEPARATOR,
                                                                                                                                                DIRECT INLET PROBE,                                                                                                                                      DIRECT INLET PROBE,
                                                                                                                                                SEPTUM,                                                                                                                                                  SEPTUM,
                                                                                                                                                PARTICLE BEAM,                                                                                                                                           PARTICLE BEAM,
                                                                                                                                                RESERVOIR,                                                                                                                                               RESERVOIR,
                                                                                                                                                MOVING BELT,                                                                                                                                             MOVING BELT,
                                                                                                                                                ATMOSPHERIC PRESSURE CHEMICAL                                                                                                                            ATMOSPHERIC PRESSURE CHEMICAL
                                                                                                                                                IONIZATION,                                                                                                                                              IONIZATION,
                                                                                                                                                FLOW INJECTION ANALYSIS,                                                                                                                                 FLOW INJECTION ANALYSIS,
                                                                                                                                                ELECTROSPRAY INLET,                                                                                                                                      ELECTROSPRAY INLET,
                                                                                                                                                INFUSION,                                                                                                                                                INFUSION,
                                                                                                                                                THERMOSPRAY INLET,                                                                                                                                       THERMOSPRAY INLET,
                                                                                                                                                OTHER PROBE INLET,                                                                                                                                       OTHER PROBE INLET,
                                                                                                                                                OTHER INLET                                                                                                                                              OTHER INLET
mass-spectrometer-inlet-temperature                                                                     REAL                                    in degrees centigrade                          TECHNIQUE
C1
ionization-mode                                                                                         STRING                                  ELECTRON IMPACT,                               Technique     MS                        IonizationMode                Measurement                         EI+ or EI-
C1                                                                                                                                              CHEMICAL IONIZATION,                                                                                                                                     CI+ or CI-
                                                                                                                                                FAST ATOM BOMBARDMENT,                                                                                                                                   FAB+ or FAB -
                                                                                                                                                FIELD DESORPTION,                                                                                                                                        TSP+ or TSP-
                                                                                                                                                FIELD IONIZATION,                                                                                                                                        ESI+ or ESI-
                                                                                                                                                ELECTROSPRAY IONIZATION,                                                                                                                                 APICI+ or APICI-
                                                                                                                                                THERMOSPRAY IONIZATION,                                                                                                                                  LD+ or LD-
                                                                                                                                                ATMOSPHERIC PRESSURE CHEMICAL                                                                                                                            FD+ or FD-
                                                                                                                                                IONIZATION,                                                                                                                                              FI+ or FI-
                                                                                                                                                PLASMA DESORPTION,                                                                                                                                       PD+ or PD-
                                                                                                                                                LASER DESORPTION,                                                                                                                                        SI+ or SI-
                                                                                                                                                SPARK IONIZATION,
                                                                                                                                                                                                                                                                                                         TI+ or TI-
                                                                                                                                                THERMAL IONIZATION,
                                                                                                                                                                                                                                                                                                         other+ or other-
                                                                                                                                                OTHER IONIZATION
ionization-polarity                                                                                     STRING                                  POSTIVE or NEGATIVE                            TECHNIQUE          MS        LCMS               IONIZATION POLARITY                                                 POSITIVE or NEGATIVE
C1
electron-energy                                                                                         REAL                                    in VOLTS                                       TECHNIQUE          MS        LCMS               ELECTRON ENERGY
C1
laser-wavelength                                                                                        REAL                                    in NANOMETERS                                  Technique     MS                        LaserWavelength               Measurement
C1
reagent-gas                                                                                             STRING                                                                                 Technique     MS                        ReagentGas                    Measurement
C1
reagent-gas-pressure                                                                                    REAL                                    units unclear!!                                Technique     MS                        ReagentGasPressure            Measurement
C1
FAB-type                                                                                                STRING                                  atom or neutral used in gun                    Technique     MS                        FABType                       Measurement
C1
FAB-matrix                                                                                              STRING                                                                                 Technique     MS                        FABMatrix                     Measurement
C1
source-temperature                                                                                      REAL                                    in degrees centigrade                          TECHNIQUE
C1
filament-current                                                                                        REAL                                    in AMPERES                                     Technique     MS                        FilamentCurrent               Measurement
C1
emission-current                                                                                        REAL                                    in MICROAMPERS                                 Technique     MS                        EmissionCurrent               Measurement
C1
accelerating-potential                                                                                  REAL                                    in VOLTS                                       Technique     MS                        AcceleratingVoltage           Measurement
C1
detector-type                                                                                           STRING                                  ELECTRON MULTIPLIER,                           Technique     MS                        DetectorType                  Measurement                         electron multiplier
C1                                                                                                                                              PHOTOMULTIPLIER, FOCAL PLANE                                                                                                                             photomultiplier
                                                                                                                                                ARRAY, FARADAY CUP, CONVERSION                                                                                                                           focal plane array
                                                                                                                                                DYNODE ELECTRON MULTIPLIER,                                                                                                                              faraday cup
                                                                                                                                                CONVERSION DYNODE                                                                                                                                        conversion dynode electron multiplier
                                                                                                                                                PHOTOMULTIPLIER, MUTLI-                                                                                                                                  conversion dynode photomultiplier
                                                                                                                                                COLLECTOR, OTHER DETECTOR                                                                                                                                mutli-collector
                                                                                                                                                                                                                                                                                                         other detector
detector-potential                                                                                      REAL                                    in VOLTS                                       Technique     MS                        DetectorPotential             Measurement
C1
detector-entrance-potential                                                                             REAL                                    in VOLTS                                       Technique     MS                        DetectorEntrancePotential     Measurement
C1
resolution-type                                                                                         STRING                                  CONSTANT or PROPORTIONAL                       Technique     MS                        Value                         ResolutionType                      constant
C1                                                                                                                                                                                                                                                                                                       proportional
resolution-method                                                                                       STRING                                  e.g. 50% Peak Height                           Technique     MS                        Value                         ResolutionMethod
C1
scan-function                                                                                           STRING                                  MASS SCAN, SELECTED ION                        Technique     MS                        ScanFunction                  Measurement                         mass scan
C1                                                                                                                                              DETECTION or OTHER FUNCTION                                                                                                                              selected ion detection
                                                                                                                                                                                                                                                                                                         other
scan-direction                                                                                          STRING                                  UP, DOWN or OTHER DIRECTION                    Technique     MS                        ScanDirection                 Measurement                         up
C1                                                                                                                                                                                                                                                                                                       down
                                                                                                                                                                                                                                                                                                         other
scan-law                                                                                                STRING                                  LINEAR, EXPONENTIAL, QUADRATIC or              Technique     MS                        ScanLaw                       Measurement                         linear
C1                                                                                                                                              OTHER LAW                                                                                                                                                exponential
                                                                                                                                                                                                                                                                                                         quadratic
                                                                                                                                                                                                                                                                                                         other
scan-time                                                                                               REAL                                    in SECONDS                                     Technique     MS                        ScanTime                      Measurement
C1
mass-calibration-file-name                                                                              STRING                                  name of external file which contains voltage   TECHNIQUE
C1                                                                                                                                              to mass, time to mass or other calibration
                                                                                                                                                data
external-reference-file-name                                                                            STRING                                                                                 TECHNIQUE
C1
ASTM E1947 (Chromatography) and E2077 (MS) netCDF Labels mapped to JCAMP-DX and AnIML


               Mass Spectrometry      Chromatography                       JCAMP-DX Draft                                                                                                                                                                                     v1           v2
                                                                                                                                      Protocol   Type                    Mandatory                        Values                                            AnIML Shell                                       AnIML Elements   AnIML Parents   AnIML Children   AnIML Value
                  netCDF Label        netCDF Label                         Chromatography Equivalent                                                                                                                                                                      Techniques   Techniques
instrument-reference-file-name                                                                                                                   STRING                                                                                                     TECHNIQUE
C1
instrument-parameter-comments                                                                                                                    STRING                                                                                                     TECHNIQUE
C1

                                      Detection-Method Information Class
                                      detection-method-table-name          ##INSTRUMENTAL PARAMETERS=                                   4.24     STRING                                                                                                     TECHNIQUE     ALL CHROM    ALL CHROM DETECTION METHOD
                                      C1 . . .                                                                                                                                                                                                                                                   TABLE NAME
                                      detection-method-comments            ##INSTRUMENTAL PARAMETERS=                                   4.24     STRING                                                                                                     TECHNIQUE        ALL           ALL   DETECTION METHOD
                                      C1 . . .                                                                                                                                                                                                                                                   COMMENTS
                                      detection-method-name                ##INSTRUMENTAL PARAMETERS=                                   4.24     STRING                                                                                                     Technique     CHROM                  DetectionMethod               Measurement
                                      C1 . . .
                                      detector-name                        ##INSTRUMENTAL PARAMETERS=                                   4.24     STRING                                                                                                     TECHNIQUE        ALL          ALL       DETECTOR NAME
                                      C1 . . .
                                      detector-maximum-value               ##INSTRUMENTAL PARAMETERS=                                   4.24     REAL                        Y                                                                              TECHNIQUE        ALL          ALL       DETECTOR MAXIMUM
                                      C1 M1
                                      detector-minimum-value               ##INSTRUMENTAL PARAMETERS=                                   4.24     REAL                        Y                                                                              TECHNIQUE        ALL          ALL       DETECTOR MINIMUM
                                      C1 M1
                                      detector-unit                        ##INSTRUMENTAL PARAMETERS=                                   4.24     STRING                      Y                                                                              TECHNIQUE        ALL          ALL       DETECTOR UNITS
                                      C1 M1
Raw-Data Global Information Class     Raw-Data Information Class
number-of-scans                                                                                                                                  INTEGER                     Y                            total number of scans in file                        CORE                                 NUMBER OF SCANS
C1 M1
starting-scan-number                                                                                                                             INTEGER                                                  only when the netCDF file doesn't contain            CORE                                 STARTING SCAN NUMBER
C1                                                                                                                                                                                                        all the data from the raw data file
number-of-scan-groups                                                                                                                            INTEGER                                                  only for Selected Ion Detection experiments          CORE                                 NUMBER OF SCAN GROUPS
C1
mass-axis-scale-factor                                                                                                                           REAL                        Y                            multiplier to file values to reach actual            CORE                                 MASS AXIS SCALE FACTOR
C1 M1                                                                                                                                                                                                     acquired mass values (default 1.0)
time-axis-scale-factor                                                                                                                           REAL                                                     1.0 assumed                                          CORE
C1 M1
intensity-axis-scale-factor                                                                                                                      REAL                                                     to be applied to the intensity axis data in the      CORE
C1 M1                                                                                                                                                                                                     file to yield the acquired values (default 1.0)

intensity-axis-offset                                                                                                                            REAL                                                     constant added to the intensity values in the        CORE
C1 M1                                                                                                                                                                                                     file to obtain the values acquired after
                                                                                                                                                                                                          scaling
mass-axis-units                                                                                                                                  STRING                                                   M/Z,                                              TECHNIQUE
C1                                                                                                                                                                                                        ARBITRARY UNITS,
                                                                                                                                                                                                          OTHER UNITS
time-axis-units                                                                                                                                  STRING                                                   SECONDS,                                          TECHNIQUE
C1                                                                                                                                                                                                        ARBITRARY UNITS,
                                                                                                                                                                                                          OTHER UNITS
intensity-axis-units                                                                                                                             STRING                                                   ARBITRARY UNITS,                                  TECHNIQUE
C1                                                                                                                                                                                                        COUNTS PER SECOND,
                                                                                                                                                                                                          TOTAL COUNTS,
                                                                                                                                                                                                          VOLTS,
                                                                                                                                                                                                          CURRENT,
                                                                                                                                                                                                          OTHER UNITS
total-intensity-units                                                                                                                            STRING                      Y                            ARBITRARY UNITS,                                  TECHNIQUE
C1                                                                                                                                                                                                        COUNTS PER SECOND,
                                                                                                                                                                                                          TOTAL COUNTS,
                                                                                                                                                                                                          VOLTS,
                                                                                                                                                                                                          CURRENT,
                                                                                                                                                                                                          OTHER UNITS
mass-axis-data-format                                                                                                                            STRING                      Y                            short (16-bit signed integer)                         N/A          N/A          N/A       N/A                                                                         N/A
C1 M1                                                                                                                                                                                                     long (32-bit signed integer)
                                                                                                                                                                                                          float (32-bit float)
                                                                                                                                                                                                          double (64-bit float)
time-axis-data-format                                                                                                                            STRING                                                   short (16-bit signed integer)                         N/A          N/A          N/A       N/A                                                                         N/A
C1 M1                                                                                                                                                                                                     long (32-bit signed integer)
                                                                                                                                                                                                          float (32-bit float)
                                                                                                                                                                                                          double (64-bit float)
intensity-axis-data-format                                                                                                                       STRING                                                   short (16-bit signed integer)                         N/A          N/A          N/A       N/A                                                                         N/A
C1                                                                                                                                                                                                        long (32-bit signed integer)
                                                                                                                                                                                                          float (32-bit float)
                                                                                                                                                                                                          double (64-bit float)
mass-axis-label                                                                                                                                  STRING                                                                                                        CORE
C1
time-axis-label                                                                                                                                  STRING                                                                                                        CORE
C1
intensity-axis-label                                                                                                                             STRING                                                   Y label                                              CORE
C1
mass-axis-global-range                                                                                                                           REAL ARRAY(2)               Y                            maximum range of mass axis data in file              CORE
C1 M1                                                                                                                                                                                                     (low mass, high mass)
time-axis-global-range                                                                                                                           REAL ARRAY(2)               Y                            (max, min) time axis values                          CORE
C1
intensity-axis-global-range                                                                                                                      REAL ARRAY(2)                                            max. range of intensity axis data (low, high)        CORE
C1
calibrated-mass-range                                                                                                                            REAL ARRAY(2)                                            mass range (low, high) for which calibration      TECHNIQUE
C1                                                                                                                                                                                                        is valid
raw-data-global-comments                                                                                                                         STRING                                                                                                        CORE
C1
                                      point-number                         ##NPOINTS=                                                   4.24     INTEGER                     Y                            Array Index Value                                    CORE          ALL          ALL       I
                                      C1 M1
                                      raw-data-table-name                  ##TITLE=                                                     4.24     STRING                                                                                                        CORE          ALL          ALL       TITLE
                                      C1 . . .
                                      retention-unit                       ##XUNITS=                                                    4.24     STRING                      Y                                                                              TECHNIQUE     ALL CHROM    ALL CHROM UNITS
                                      C1 M12
actual-run-time-length                actual-run-time-length               ##LASTX=                                                     4.24     REAL                        Y                            in SECONDS                                        TECHNIQUE     ALL CHROM    ALL CHROM MAXX
C1 M1                                 C1 M12                               (calc from = actual-run-time-length +actual-delay-time )                                                                       e.g. between injection and last scan

                                      actual-sampling-interval             ##DELTAX=                                                    4.24     REAL                        Y                                                                              TECHNIQUE        ALL          ALL       SAMPLING
                                      C1 M12                                                                                                                                                                                                                                                        INTERVAL
actual-delay-time                     actual-delay-time                    ##FIRSTX=                                                    4.24     REAL                        Y                            in SECONDS                                        Technique     CHROM                     DelayTime                  Measurement
C1 M1                                 C1 M12                                                                                                                                                              e.g. between injection and first scan
                                      ordinate-values float-array          ##XYDATA= (or when uniform-sampling-flags =0 then            4.24     REAL                        Y            Y Array                                                              CORE          ALL          ALL       Y ARRAY
                                      C1 M1                                ##XYPOINTS=)
uniform-sampling-flag                 uniform-sampling-flags               ##INSTRUMENTAL PARAMETERS=                                   4.24     INTEGER                     Y                            Y/N (Chromatography)                                 CORE          ALL          ALL       UNIFORM SAMPLING FLAG                                                     YES or NO
C1 M1                                 C1 M1                                                                                                                                                               TRUE/FALSE (Mass Spectrometry)
                                      raw-data-retention                   ##XYPOINTS= (delivers X-values when uniform-                 4.24     REAL                        Y       X Array if uniform                                                        CORE          ALL          ALL       X ARRAY
                                      C1 M1                                sampling-flags =0)                                                                                           sampling =N
                                      autosampler-position                 ##INSTRUMENTAL PARAMETERS=                                   4.24     STRING                                                                                                     TECHNIQUE        ALL          ALL       AUTOSAMPLER
                                      C1 . . .                                                                                                                                                                                                                                                      POSITION
Raw-Data Per-Scan Information Class
scan-number                                                                                                                                      INTEGER                     Y                            index of scan within a set of scans                  CORE
C1 M1
actual-scan-number                                                                                                                               INTEGER                                                  only where the exchange file is not a                CORE
C1                                                                                                                                                                                                        complete copy of the origibal raw data fiel
                                                                                                                                                                                                          otherwise = scan-number
number-of-points                                                                                                                                 INTEGER                                                  number of mass-time-intensity triplets               CORE
C1 M1
mass-axis-values                                                                                                                                 varaiable format            Y       see MASS AXIS        array of dimension NUMBER OF POINTS                  CORE
C1 M1                                                                                                                                            ARRAY                                  FORMAT
time-axis-values                                                                                                                                 variable format ARRAY               see TIME AXIS        stored in increasing time order                      CORE
C1 M1                                                                                                                                                                                   FORMAT
ASTM E1947 (Chromatography) and E2077 (MS) netCDF Labels mapped to JCAMP-DX and AnIML


                Mass Spectrometry           Chromatography                              JCAMP-DX Draft                                                                                                                                         v1           v2
                                                                                                                    Protocol   Type               Mandatory                   Values                                         AnIML Shell                                      AnIML Elements   AnIML Parents   AnIML Children   AnIML Value
                   netCDF Label             netCDF Label                                Chromatography Equivalent                                                                                                                          Techniques   Techniques
intensity-axis-values                                                                                                          varaiable format       Y       see INTENSITY   array of dimension NUMBER OF POINTS               CORE
C1 M1                                                                                                                          ARRAY                           AXIS FORMAT
number-of-flags                                                                                                                INTEGER                                        index value                                    TECHNIQUE                               I
C1
flagged-peaks                                                                                                                  INTEGER ARRAY                                  array of individual masses or times for        TECHNIQUE
C1                                                                                                                                                                            flagged peaks
flag-values                                                                                                                    INTEGER ARRAY                                  NOT HIGH RESOLUTION,                           TECHNIQUE
C1                                                                                                                                                                            MISSED REFERENCE,
                                                                                                                                                                              UNRESOLVED,
                                                                                                                                                                              DOUBLY CHARGED,
                                                                                                                                                                              REFERENCE,
                                                                                                                                                                              EXCEPTION,
                                                                                                                                                                              LOCK MASS,
                                                                                                                                                                              SATURATED,
                                                                                                                                                                              SIGNIFICANT,
                                                                                                                                                                              MERGED,
                                                                                                                                                                              FRAGMENTED,
                                                                                                                                                                              AREA/HEIGHT,
                                                                                                                                                                              MATH MODIFIED,
                                                                                                                                                                              NEGATIVE INTENSITY,
                                                                                                                                                                              EXTENDED ACCURACY,
                                                                                                                                                                              CALCULATED
total-intensity                                                                                                                REAL                                           total intensity for this scan - used to        TECHNIQUE
C1                                                                                                                                                                            construct total ion current chromatogram
a/d-sampling-rate                                                                                                              REAL                                           in KILOHERTZ                                   TECHNIQUE
C1                                                                                                                                                                            A/D conversion rate
a/d-co-addition-factor                                                                                                         INTE`GER                                       number of A/D samples co-added for a           TECHNIQUE
C1                                                                                                                                                                            single data point
scan-acquisition-time                                                                                                          REAL                                           in SECONDS                                     TECHNIQUE
C1                                                                                                                                                                            from start of run to this acquisition
scan-duration                                                                                                                  REAL                                           in SECONDS                                     TECHNIQUE
C1                                                                                                                                                                            actual time to acquire this scan
mass-scan-range                                                                                                                REAL ARRAY(2)                                  (low mass, high mass) NOT THE SAME AS          TECHNIQUE
C1                                                                                                                                                                            MIN AND MAX VALUES IN SCAN
time-scan-range                                                                                                                REAL ARRAY(2)                                  start and end times (must not be min and       TECHNIQUE
C1                                                                                                                                                                            max time datum values in scan)
inter-scan-range                                                                                                               REAL                                                                                          TECHNIQUE
C1
inter-scan-time                                                                                                                REAL                                           in SECONDS                                     TECHNIQUE
C1                                                                                                                                                                            between end of one scan and start of next
resolution                                                                                                                     REAL                                           in PPM or m/z depending on RESOLUTION          TECHNIQUE
C1                                                                                                                                                                            TYPE
Library Data Per-Scan Information Class
entry-name                                                                                                                     STRING                 Y                       name of entry as found in library                 CORE
C1 M1
entry-id                                                                                                                       STRING                                         e.g. library code for entry                       CORE
C1
original-entry-number                                                                                                          INTEGER                                        as contined in the source library                 CORE
C1
source-data-file-reference                                                                                                     STRING                                         source data file used to create original       TECHNIQUE
C1                                                                                                                                                                            library entry
CAS-name                                                                                                                       STRING                                                                                          SAMPLE
C1
other-names                                                                                                                    STRING ARRAY                                   array of other names strings                     SAMPLE
C1
CAS-number                                                                                                                     INTEGER                                                                                         SAMPLE
C1                                                                                                                             (this should be
                                                                                                                               STRING)
chemical-formula                                                                                                               STRING                                                                                          SAMPLE
C1
Wiswesser-notation                                                                                                             STRING                                                                                          SAMPLE
C1
SMILES-notation                                                                                                                STRING                                                                                          SAMPLE                                Smiles                    Structure
C1
MOLfile-reference-name                                                                                                         STRING                                         molfile reference                                SAMPLE
C1
other-structure-notation                                                                                                       STRING                                                                                          SAMPLE
C1
retention-index                                                                                                                REAL                                           retention index for entry determined using     Technique     MS                        RetentionTime             Measurement
C1                                                                                                                                                                            RETENTION INDEX TYPE
retention-index-type                                                                                                           STRING                                         method for determining retention index e.g.    TECHNIQUE
C1                                                                                                                                                                            "KOVATS"
absolute-retention-time                                                                                                        REAL                                           in SECONDS                                        CORE
C1                                                                                                                                                                            from start of experiment
relative-retention                                                                                                             REAL                                           retention (unitless) relative to a reference   TECHNIQUE
C1                                                                                                                                                                            material spectrum
retention-reference-name                                                                                                       STRING                                                                                        TECHNIQUE
C1
retention-reference-CAS-number                                                                                                 INTEGER                                                                                       TECHNIQUE
C1
melting-point                                                                                                                  REAL                                           in degrees CENTIGRADE                            SAMPLE
C1
boiling-point                                                                                                                  REAL                                           in degrees CENTIGRADE                            SAMPLE
C1
chemical-mass                                                                                                                  REAL                                           chemical mass calculated using average           SAMPLE
C1                                                                                                                                                                            atomic masses for each element
nominal-mass                                                                                                                   INTEGER                                        integer nominal mass using integer mass of       SAMPLE
C1                                                                                                                                                                            the most abundant isotope of the elements
                                                                                                                                                                              in the formula
accurate-mass                                                                                                                  REAL                                           exact mass based on C=12 and most                SAMPLE
C1                                                                                                                                                                            abundant mass for each element
other-information                                                                                                              STRING                                                                                        TECHNIQUE
C1
Raw Data Per-Scan-Group Information Class
number-of-masses-in-group                                                                                                      INTEGER                Y                                                                         CORE
C1 M1
starting-scan-number                                                                                                           INTEGER                Y                       scan number in file at which scan group           CORE
C1 M1                                                                                                                                                                         starts
group-masses                                                                                                                   REAL ARRAY             Y                       array of m/z values                               CORE
C1 M1
sampling-times                                                                                                                 REAL ARRAY                                     in SECONDS                                     TECHNIQUE
C1                                                                                                                                                                            monitoring period for each of masses in
                                                                                                                                                                              group
delay-times                                                                                                                    REAL ARRAY                                     in SECONDS                                     TECHNIQUE
C1                                                                                                                                                                            between monitoring masses in group
                                            Peak-Processing-Results Information Class
                                            peak-number                                 ##.NPEAKS=                  5.20 beta INTEGER                 Y                                                                         CORE            ALL        ALL       I
                                                                                                                                                                Array Index
                                            C2 M2
                                            peak-processing-resultstable-name           ##DATA PROCESSING=            4.24     STRING                                                                                           CORE            ALL        ALL       TITLE
                                            C3 . . .
                                            peak-processing-resultscomments             ##DATA PROCESSING=            4.24     STRING                                                                                           CORE            ALL        ALL       COMMENTS
                                            C2 . . .
                                            peak-processing-methodname                  ##DATA PROCESSING=            4.24     STRING                                                                                        TECHNIQUE      CHROM        CHROM       PEAK PROCESSING
                                            C2 . . .                                                                                                                                                                                                                 METHOD NAME
                                            peak-processing-date-timestamp              ##DATA PROCESSING=            4.24     STRING                                                                                           CORE        CHROM        CHROM       PEAK PROCESSING
                                            C2 . . .                                                                                                                                                                                                                 DATE
ASTM E1947 (Chromatography) and E2077 (MS) netCDF Labels mapped to JCAMP-DX and AnIML


            Mass Spectrometry             Chromatography                JCAMP-DX Draft                                                                                                       v1           v2
                                                                                                                         Protocol   Type     Mandatory           Values   AnIML Shell                                       AnIML Elements   AnIML Parents     AnIML Children       AnIML Value
              netCDF Label                netCDF Label                  Chromatography Equivalent                                                                                        Techniques   Techniques
                                          peak-retention-time           ##.PEAK ASSIGNMENT=(retention time,              5.20 beta REAL          Y                        Technique     CHROM                      PreDefined                ColumnLabel                            peak assymetry
                                          C2 M2                                                                                                                                                                                                                                     peak efficiency
                                                                                                                                                                                                                                                                                    peak amount
                                                                                                                                                                                                                                                                                    peak amount units
                                                                                                                                                                                                                                                                                    peak height
                                                                                                                                                                                                                                                                                    migration time
                                                                                                                                                                                                                                                                                    retention index
                                                                                                                                                                                                                                                                                    peakstartdetectioncode
                                                                                                                                                                                                                                                                                    peakstopdetectioncode
                                          peak-name                     ##.PEAK ASSIGNMENT=(,name,                       5.20 beta STRING                                 Core          ALL                        VectorColHeader           TVector                                peakname
                                          C3 . . .
                                          peak-amount                   ##.PEAK ASSIGNMENT=(,,amount,                    5.20 beta REAL          Y                        Technique     CHROM                      PreDefined                ColumnLabel                            peak amount
                                          C2 M3
                                          peak-amount-unit              ##.PEAK ASSIGNMENT=(,,,amount units,             5.20 beta STRING        Y                        Technique     CHROM                      PreDefined                ColumnLabel                            peak amount units
                                          C2 M3
                                          peak-start-time               ##.PEAK ASSIGNMENT=(,,,,start time,              5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                xstart
                                          C2 . . .
                                          peak-end-time                 ##.PEAK ASSIGNMENT=(,,,,,end time,               5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                xend
                                          C2 . . .
                                          peak-width                    ##.PEAK ASSIGNMENT=(,,,,,,width,                 5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                width
                                          C2 . . .
                                          peak-area                     ##.PEAK ASSIGNMENT=(,,,,,,,area,                 5.20 beta REAL          Y                        Core          ALL                        VectorColHeader           TVector                                area
                                          C2 M2
                                          peak-area-percent             ##.PEAK ASSIGNMENT=(,,,,,,,,%area,               5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                parea
                                          C2 . . .




                                                                                                                                                         ARRAY
                                          peak-height                   ##.PEAK ASSIGNMENT=(,,,,,,,,,height,             5.20 beta REAL          Y                        Core          ALL                        VectorColHeader           TVector                                height
                                          C2 M2
                                          peak-height-percent           ##.PEAK ASSIGNMENT=(,,,,,,,,,,%height,           5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                pheight
                                          C2 . . .
                                          baseline-start-time           ##.PEAK BASELINE=(start time,                    5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                blxstart
                                          C2 . . .
                                          baseline-start-value          ##.PEAK BASELINE=(,start value,                  5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                blystart
                                          C2 . . .
                                          baseline-stop-time            ##.PEAK BASELINE=(,,stop time,                   5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                blxend
                                          C2 . . .
                                          baseline-stop-value           ##.PEAK BASELINE=(,,,stop value,                 5.20 beta REAL                                   Core          ALL                        VectorColHeader           TVector                                blyend
                                          C2 . . .
                                          peak-start-detection-code     ##.PEAK BASELINE=(,,,,peak start code,           5.20 beta STRING                                 Technique     CHROM                      PreDefined                ColumnLabel                            peakstartdetectioncode
                                          C2 . . .
                                          peak-stop-detection-code      ##.PEAK BASELINE=(,,,,,peak stop code,           5.20 beta STRING                                 Technique     CHROM                      PreDefined                ColumnLabel                            peakstopdetectioncode
                                          C2 . . .
                                          retention-index               ##.PEAK ASSIGNMENT=(,,,,,,,,,,,Kovats index,     5.20 beta REAL                                   Technique     CHROM                      PreDefined                ColumnLabel                            retention index
                                          C2 . . .
                                          migration-time                ##.MIGRATION TIMES=(retention time)              5.20 beta REAL                                   Technique     CHROM                      PreDefined                ColumnLabel                            migration time
                                          C2 . . .
                                          peak-asymmetry                ##.PEAK ASYMMETRY=                               5.20 beta REAL                                   Technique     CHROM                      PreDefined                ColumnLabel                            peak assymetry
                                          C2 . . .
                                          peak-efficiency               ##.PEAK EFFICIENCY=                              5.20 beta REAL                                   Technique     CHROM                      PreDefined                ColumnLabel                            peak efficiency
                                          C2 . . .
                                          mass-on-column                ##.MASS ON COLUMN=                               5.20 beta REAL                                   Technique     CHROM                      MassOnColumn              Measurement       Amount
                                          C2 . . .                                                                                                                                                                                                             Unit
                                          manually-reintegrated-peaks   ##.PEAK BASELINE=(,,,,,,manual re-integration)   5.20 beta INTEGER                                Core          ALL                        VectorColHeader           TVector                                YES or NO
                                          C2 . . .
                                                                                                                                                                          Technique     CHROM                      Measurement               CHROM             ChromatographyType
                                                                                                                                                                                                                                                               Additives
                                                                                                                                                                                                                                                               SampleID
                                                                                                                                                                                                                                                               SampleName
                                                                                                                                                                                                                                                               InjectionVolume
                                                                                                                                                                                                                                                               MassonColumn
                                                                                                                                                                                                                                                               DelayTime
                                                                                                                                                                                                                                                               DetectionMethod
                                                                                                                                                                          Technique     CHROM
                                                                                                                                                                          Technique     CHROM                      Amount                    InjectionVolume
                                                                                                                                                                                                                                             MassOnColumn
                                                                                                                                                                          Technique     MS                         Value                     ScanRate
                                                                                                                                                                          Technique     MS                         Unit                      ScanRate                               seconds/decade
                                                                                                                                                                                                                                                                                    masses/second
ANALYTICAL INFORMATION CATEGORIES
Category 1: Raw Data Only
Category 2: Final Results
Category 3: Full Data Processing Method
Category 4: Full Chemical Method
Category 5: GLP Information
M=Mandatory in the relevant Category
New Draft JCAMP-DX Labels mapped to AnIML


JCAMP-DX Label             IUPAC/JCAMP-DX Draft Protocols Type        Values                                                Mandatory in    AnIML Shell    v1 Techniques    v2 Techniques           AnIML Elements           AnIML Parents           AnIML Children               AnIML Value
                                                                                                                             JCAMP-DX
.ACCELERATINGVOLTAGE       6.00 (LC/MS)                  REAL         in V                                                      No          Technique     MS                                AcceleratingVoltage      Measurement
.ACQUISITIONRANGE          6.00 (LC/MS)                  REAL, REAL   first, last in AMU                                        No          Technique     MS                                AcquisitionRange         Measurement             First
                                                                                                                                                                                                                                             Last
.ADDITIVES                 6.00 (LC/MS)                  (N,C,U)      A list of additives used I the mobile phase to             Yes        Technique     CHROM                             Additives                Measurement             Name
                                                                      improve separation etc. N is for the name, C
                                                                                                                                                                                                                                             Concentration
                                                                      concentration and U units of concentration
                                                                                                                                                                                                                                             Unit
.CHROMATOGRAPHY SOLVENTS   6.00 (LC/MS)                  (N,C,U)      list of the solvents used and their concentrations         Yes        Technique     CHROM                             ChromatographySolvents   CHROM                   Name
                                                                      where N stands for the name of the solvent, C for
                                                                                                                                                                                                                                             Concentration
                                                                      concentration or concentration gradient and U for
                                                                      units                                                                                                                                                                  Unit
.CHROMATOGRAPHY TYPE       6.00 (LC/MS)                  STRING       AFFINITY, ANION EXCHANGE,                                  Yes        Technique     CHROM                             ChromatographyType       Measurement                                      AFFINITY
                                                                      CAPILLARY ELECTROPHORESIS,                                                                                                                                                                      ANION EXCHANGE
                                                                      CAPILLARY                                                                                                                                                                                       CAPILLARY ELECTROPHORESIS
                                                                      ELECTROCHROMATOGRAPHY,                                                                                                                                                                          CAPILLARY
                                                                      CAPILLARY ZONE,                                                                                                                                                                                 ELECTROCHROMATOGRAPHY
                                                                      ELECTROPHORESIS, CATION                                                                                                                                                                         CAPILLARY ZONE
                                                                      EXCHANGE, DISPLACEMENT,                                                                                                                                                                         ELECTROPHORESIS
                                                                      ENZYMOPHORESIS, ION EXCLUSION,                                                                                                                                                                  CATION EXCHANGE
                                                                      ISOTACHOPHORESIS, NORMAL                                                                                                                                                                        DISPLACEMENT
                                                                      PHASE, REVERSED PHASE, SIZE
                                                                                                                                                                                                                                                                      ENZYMOPHORESIS
                                                                      EXCLUSION, SUPERCRITICAL FLUID
                                                                                                                                                                                                                                                                      ION EXCLUSION
                                                                                                                                                                                                                                                                      ISOTACHOPHORESIS
                                                                                                                                                                                                                                                                      NORMAL PHASE
                                                                                                                                                                                                                                                                      REVERSED PHASE
                                                                                                                                                                                                                                                                      SIZE EXCLUSION
                                                                                                                                                                                                                                                                      SUPERCRITICAL FLUID
                                                                                                                                                                                                                                                                      THIN LAYER
                                                                                                                                                                                                                                                                      GAS-LIQUID
                                                                                                                                                                                                                                                                      GAS-SOLID
                                                                                                                                                                                                                                                                      ION PAIR
                                                                                                                                                                                                                                                                      FIELD FLOW FRACTIONATION
.INLETTEMPERATURE          6.00 (LC/MS)                  REAL         in degrees C                                               No         Technique     MS                                InletTemperature         Measurement                                      OTHER
.INTERFACE                 6.00 (LC/MS)                  STRING       DIRECT, MOVING BELT, MOVING                                Yes        Technique     MS                                Inlet                    Measurement                                      direct
                                                                      WIRE, THERMOSPRAY, PARTICLE                                                                                                                                                                     batch
                                                                      BEAM, ATMOSPHERIC PRESSURE                                                                                                                                                                      GC
                                                                      CHEMICAL IONIZATION,                                                                                                                                                                            LC
                                                                      ELECTROSPRAY, CONTINUOUS                                                                                                                                                                        CZE
                                                                      FLOW FAST ATOM BOMBARDMENT,                                                                                                                                                                     particle beam
                                                                      INDUCTIVELY COUPLED PLASMA                                                                                                                                                                      MOB
                                                                                                                                                                                                                                                                      membrane separator
                                                                                                                                                                                                                                                                      open split
                                                                                                                                                                                                                                                                      jet separator
                                                                                                                                                                                                                                                                      septum
                                                                                                                                                                                                                                                                      reservoir
                                                                                                                                                                                                                                                                      moving belt
                                                                                                                                                                                                                                                                      moving wire
                                                                                                                                                                                                                                                                      APCI
                                                                                                                                                                                                                                                                      flow injection analysis
                                                                                                                                                                                                                                                                      electrospray inlet
                                                                                                                                                                                                                                                                      thermospray inlet
                                                                                                                                                                                                                                                                      infusion
                                                                                                                                                                                                                                                                      CFFAB
                                                                                                                                                                                                                                                                      inductively coupled plasma
                                                                                                                                                                                                                                                                      other
.IONIZATIONENERGY          6.00 (LC/MS)                  REAL         in eV                                                      No         Technique     MS, IMS                           IonizationEnergy         Measurement
.MASS ANALYSER             6.00 (LC/MS)                  STRING       QUADRUPOLE, ION TRAP, TIME OF                              Yes        Technique     MS                                MassAnalyser             Measurement                                      quadrupole
                                                                      FLIGHT, SECTOR, FOURIER                                                                                                                                                                         ion trap
                                                                      TRANSFORM, TANDEM, TRIPLE                                                                                                                                                                       tof
                                                                      QUADRUPOLE, QUADRUPOLE-TIME                                                                                                                                                                     sector
                                                                      OF FLIGHT, ION STORAGE,                                                                                                                                                                         fourier transform
                                                                      MULTIPLE SECTOR                                                                                                                                                                                 tandem
                                                                                                                                                                                                                                                                      triple quadrupole
                                                                                                                                                                                                                                                                      quadrupole-tof
                                                                                                                                                                                                                                                                      ion storage
                                                                                                                                                                                                                                                                      multiple sector
                                                                                                                                                                                                                                                                      B
                                                                                                                                                                                                                                                                      EB
                                                                                                                                                                                                                                                                      BE
.SOURCETEMPERATURE         6.00 (LC/MS)                  REAL         in degrees C                                                No         Technique    MS                                SourceTemperature        Measurement
.TANDEM SCANNING METHOD    6.00 (LC/MS)                  STRING,      PRODUCT ION SCAN, PRECURSOR                          Yes (Tandem only) Technique    MS                                Value                    ScanTime                                         product ion scan
                                                         REAL         ION SCAN, CONSTANT NEUTRAL                                                                                                                                                                      precursor ion scan
                                                                      LOSS, SINGLE/MULTIPLE REACTION                                                                                                                                                                  constant neutral loss
                                                                      MONITORING                                                                                                                                                                                      single reaction monitoring
                                                                                                                                                                                                                                                                      multiple reaction monitoring
                                                                                                                                                                                                                                                                      single/multi rm
.TOTALIONCURRENT           6.00 (LC/MS)                  REAL,        value, (VOLTS or COUNTS)                                   No         Technique     MS                                TotalIonCurrent          Measurement             Value
                                                         STRING                                                                                                                                                                              Unit
BEILSTEINLAWSONNO          6.00 (GENERIC)                STRING                                                                   No         Sample                                         BeilsteinLawsonNo        Substance
BLOCKID                    6.00 (GENERIC)                INTEGER                                                           Yes (Blocks only)
BLOCKS                     6.00 (GENERIC)                INTEGER                                                           Yes (Blocks only)
BP                         6.00 (GENERIC)                REAL         boiling point                                               No         Sample                                         BP                       Substance
                                                                                                                                                                                                                     SampleProperties
CASNAME                    6.00 (LC/MS),                 TEXT                                                                    No         Sample                                          CASName                  Substance
                           6.00 (GENERIC)
CASREGISTRYNO              6.00 (GENERIC)                STRING                                                                  No         Sample                                          CASRegistryNo            Substance
CLASS                      6.00 (GENERIC)                STRING       (Coblentz or IUPAC class)                                  No         Technique                      IR, MS           SpectrumQuality          IR, MS                  Coblentz
                                                                                                                                                                                                                                             IUPAC
New Draft JCAMP-DX Labels mapped to AnIML


JCAMP-DX Label           IUPAC/JCAMP-DX Draft Protocols Type     Values                                      Mandatory in   AnIML Shell    v1 Techniques    v2 Techniques             AnIML Elements           AnIML Parents           AnIML Children             AnIML Value
                                                                                                              JCAMP-DX
CONCENTRATIONS           6.00 (LC/MS),                 STRING    (n,c,u)                                         No         Sample                                          Concentration              SubstanceRefs
                         6.00 (GENERIC)
CROSSREFERENCE           6.00 (LC/MS),                 TEXT      refer to additional data for same sample         No        Sample                                          CrossReferences            SampleProperties
                         6.00 (GENERIC)
DATACLASS                6.00 (LC/MS)                  STRING    XYDATA                                          Yes        Core          ALL                               SViewType                  CoreData                                         xydata
                                                                 XYPOINTS                                                                                                                                                                               profile
                                                                 PEAKTABLE                                                                                                                                                                              contour
                                                                 ASSIGNMENTS
                                                                 NTUPLES
DATACLASS                6.00 (GENERIC)                STRING    XYDATA                                          Yes        Core          ALL                               SViewType                  CoreData                                         xydata
                                                                 XYPOINTS                                                                                                                                                                               profile
                                                                 PEAKTABLE                                                                                                                                                                              contour
                                                                 ASSIGNMENTS
                                                                 NTUPLES
DATAPROCESSING           6.00 (LC/MS),                 TEXT                                                       No        VENDOR                         ALL              DataProcessing
                         6.00 (GENERIC)
DATATABLE                6.00 (GENERIC)                REAL                                                      Yes        Core          ALL                               CoreData                   CORE                    SViewType
                                                                                                                                                                                                                               SVector
                                                                                                                                                                                                                               TViewType
                                                                                                                                                                                                                               TVector
DATATYPE                 6.00 (LC/MS)                  STRING    LIQUID CHROMATOGRAPHY/MASS                      Yes        Technique     MS                                DataType                   MS                                               Mass Spectrum
                                                                 SPECTROMETRY
DATATYPE                 6.00 (GENERIC)                STRING    refers to measurement technique                 Yes        Technique     ALL                               DataType
DATE                     6.00 (GENERIC)                STRING    YY/MM/DD                                        No
DELTAX                   6.00 (GENERIC)                REAL                                                      No         Core                           ALL              SVector                    CoreData                RealIncrement
DENSITY                  6.00 (GENERIC)                REAL      in g/cm3                                        No         Sample                                          Density                    Substance
                                                                                                                                                                                                       SampleProperties
END                      6.00 (LC/MS),                                                                           Yes
                         6.00 (GENERIC)
ENDNTUPLES               6.00 (GENERIC)                STRING                                               Yes (NTUPLES                                                                                                                                DO NOT USE
                                                                                                                 only)
FACTOR                   6.00 (GENERIC)                REAL       Attributes assigned describing data in
                                                                                                                  No
                                                                                  CORE
FIRST                    6.00 (GENERIC)                REAL       Attributes assigned describing data in                    Core          ALL                               SVector                    CoreData                RealStart
                                                                                                                 Yes
                                                                                  CORE                                                                                                                                         ImagStart
FIRSTX                   6.00 (LC/MS),                 REAL                                                      Yes        Core                           ALL              SVector                    CoreData                RealStart
                         6.00 (GENERIC)                                                                                                                                                                                        ImagStart
FIRSTY                   6.00 (LC/MS),                 REAL                                                      Yes        Core                           ALL              SVector                    CoreData                RealStart
                         6.00 (GENERIC)                                                                                                                                                                                        ImagStart
INSTRUMENTALPARAMETERS   6.00 (GENERIC)                STRING                                                    No         VENDOR        ALL              ALL              InstrumentParameters
JCAMP-DX                 6.00 (LC/MS),                 STRING                       6.00                         Yes                                                                                                                                                    1.00
                         6.00 (GENERIC)
LAST                     6.00 (GENERIC)                REAL       Attributes assigned describing data in
                                                                                                                 Yes
                                                                                  CORE
LASTX                    6.00 (LC/MS),                 REAL                                                      Yes
                         6.00 (GENERIC)
LONGDATE                 6.00 (LC/MS),                 STRING    YYYY/MMM/DD HH:MM:SS.SSS +-                      No        ALL
                         6.00 (GENERIC)                          UUUU
MAX                      6.00 (GENERIC)                REAL       Attributes assigned describing data in                    CORE                ALL
                                                                                                                  No
                                                                                  CORE
MAXX                     6.00 (LC/MS),                 REAL                                                       No        CORE                ALL              GENERIC    MAXi
                         6.00 (GENERIC)
MAXY                     6.00 (LC/MS),                 REAL                                                       No        CORE                ALL              GENERIC    MAXi
                         6.00 (GENERIC)
MIN                      6.00 (GENERIC)                REAL       Attributes assigned describing data in                    CORE                ALL
                                                                                                                  No
                                                                                  CORE
MINX                     6.00 (LC/MS),                 REAL                                                       No        CORE                ALL              GENERIC    MINi
                         6.00 (GENERIC)
MINY                     6.00 (LC/MS),                 REAL                                                       No        CORE                ALL              GENERIC    MINi
                         6.00 (GENERIC)
MOLFORM                  6.00 (LC/MS),                 STRING    C2H4O2                                           No        CORE                ALL              GENERIC    MOLFORM
                         6.00 (GENERIC)
MW                       6.00 (GENERIC)                REAL      molecular weight                                 No        CORE                ALL              GENERIC    RMM
NAMES                    6.00 (LC/MS),                 TEXT      common trade or other names                      No        CORE                ALL              GENERIC    NAMES
                         6.00 (GENERIC)
NPOINTS                  6.00 (LC/MS),                 INTEGER                                                   Yes        CORE                ALL              GENERIC    I
                         6.00 (GENERIC)
NTUPLES                  6.00 (GENERIC)                STRING    Array definition label                     Y (for NTUPLES) CORE                ALL
NUMDIM                   6.00 (GENERIC)                STRING    no- of dimensions stored in CORE                  Yes
                                                                 DATA. No. of INDEPENDENT variables
                                                                 in NTUPLES
ORIGIN                   6.00 (LC/MS),                 TEXT      name of organisation, tel no etc.               Yes        CORE                ALL              GENERIC    ORIGIN
                         6.00 (GENERIC)
OWNER                    6.00 (LC/MS),                 TEXT      owner of propriatory data                       Yes        CORE                ALL              GENERIC    OWNER
                         6.00 (GENERIC)
PAGE                     6.00 (GENERIC)                STRING                                                    Yes        CORE                ALL                         id
PATHLENGTH               6.00 (GENERIC)                REAL      pathlength in cm                                No         TECHNIQUE            IR               UV/Vis    PATHLENGTH
New Draft JCAMP-DX Labels mapped to AnIML


JCAMP-DX Label           IUPAC/JCAMP-DX Draft Protocols Type    Values                                      Mandatory in   AnIML Shell    v1 Techniques    v2 Techniques            AnIML Elements             AnIML Parents          AnIML Children              AnIML Value
                                                                                                             JCAMP-DX
.PEAKASSIGNMENTS         6.00 (CHROMATOGRAPHY)         ARRAY    (retention time,name,amount,amount              No         Core          ALL                               VectorColHeader           TVector                                           xstart
                                                                units,start time,end                                                                                                                                                                   xend
                                                                time,width,area,%area,height,%height,Ko                                                                                                                                                ystart
                                                                vats index,structure)                                                                                                                                                                  yend
                                                                                                                                                                                                                                                       blxstart
                                                                                                                                                                                                                                                       blystart
                                                                                                                                                                                                                                                       blxend
                                                                                                                                                                                                                                                       blyend
                                                                                                                                                                                                                                                       area
                                                                                                                                                                                                                                                       parea
                                                                                                                                                                                                                                                       metadata
                                                                                                                                                                                                                                                       peakno
                                                                                                                                                                                                                                                       peakmaxx
                                                                                                                                                                                                                                                       height
                                                                                                                                                                                                                                                       pheight
                                                                                                                                                                                                                                                       width
                                                                                                                                                                                                                                                       x
                                                                                                                                                                                                                                                       y
                                                                                                                                                                                                                                                       z
                                                                                                                                                                                                                                                       valleyminx
                                                                                                                                                                                                                                                       peakname
PEAKASSIGNMENTS          6.00 (LC/MS)                  ARRAY    XYWA or XYA or XA                                No        Technique                      IR, IMS, UVVIS, PeakTableRef               IR, IMS, UVVIS, CHROM,    CoreRef                 manReIntFlag
                                                                                                                                                          CHROM, MS, NMR                             GENERIC, MS, NMR          MetaMapping

PEAKTABLE                6.00 (LC/MS)                  ARRAY    XY..XY or XYW..XYW                               No        CORE                 ALL          GENERIC
PRESSURE                 6.00 (GENERIC)                STRING   sample pressure in appropriate units             No        CORE                 ALL          GENERIC       PRESSURE
REFRACTIVEINDEX          6.00 (GENERIC)                STRING   1.542^20                                         No        CORE                 ALL          GENERIC       REFRACTIVEINDEX
RESOLUTION               6.00 (GENERIC)                REAL                                                      No        CORE            IR, NMR, MS       GENERIC       RESOLUTION
SAMPLEDESCRIPTION        6.00 (LC/MS),                 TEXT     sample description                               No        CORE                 ALL          GENERIC       SAMPLE DESCRIPTION
                         6.00 (GENERIC)
SAMPLINGPROCEDURE        6.00 (GENERIC)                TEXT                                                      No        CORE                  ALL         GENERIC       SAMPLING PROCEDURE
SMILES                   6.00 (GENERIC)                STRING   SMILES string                                    No        CORE                  ALL                       SMILES
SOURCEREFERENCE          6.00 (CHROMATOGRAPHY)         TEXT     ASTM E1947 98:dataset-                           No        CORE                  ALL         GENERIC       ORIGINAL DATAFILE
                                                                completeness="C1+C2"
                                                                ASTM E1947 98:operator-name=Joe
                                                                Bloggs
SOURCEREFERENCE          6.00 (LC/MS),                 TEXT     information to locate original spectrum          No        CORE                  ALL         GENERIC       ORIGINAL DATAFILE
                         6.00 (GENERIC)
SPECTROMETERDATASYSTEM   6.00 (LC/MS),                 TEXT                                                      No        VENDOR        ALL                               Instrument
                         6.00 (GENERIC)
STATE                    6.00 (GENERIC)                STRING   SOLID, LIQUID, GAS, SOLUTION, KBR                No        CORE                  ALL         GENERIC       SAMPLE STATE
                                                                PELLET, POWDER, NUJOL MULL, etc.

SYMBOL                   6.00 (GENERIC)                STRING     Attributes assigned describing data in                   CORE                  ALL
                                                                                                                Yes
                                                                                  CORE
TEMPERATURE              6.00 (GENERIC)                REAL     in degrees C                                    No         CORE                ALL           GENERIC       TEMPERATURE
TIME                     6.00 (GENERIC)                STRING   HH:MM:SS                                        No         DO NOT USE      DO NOT USE       DO NOT USE     DO NOT USE
TITLE                    6.00 (LC/MS),                 TEXT         something to put at the top of a plot       Yes        CORE                ALL           GENERIC       TITLE
                         6.00 (GENERIC)
UNITS                    6.00 (GENERIC)                STRING    Attributes assigned describing data in                    CORE                  ALL
                                                                                                                Yes
                                                                                 CORE
VAR_DIM                  6.00 (GENERIC)                REAL      Attributes assigned describing data in                    CORE                  ALL
                                                                                                                Yes
                                                                                 CORE
VAR_FORM                 6.00 (GENERIC)                STRING    Attributes assigned describing data in                    CORE                  ALL
                                                                                                                Yes
                                                                                 CORE
VAR_NAME                 6.00 (GENERIC)                STRING    Attributes assigned describing data in                    CORE                  ALL
                                                                                                                Yes
                                                                                 CORE
VAR_TYPE                 6.00 (GENERIC)                STRING    Attributes assigned describing data in                    CORE                  ALL
                                                                                                                 No
                                                                                 CORE
WISWESSER                6.00 (GENERIC)                STRING                                                    No        CORE                ALL           GENERIC       WISWESSER
XFACTOR                  6.00 (LC/MS),                 REAL                                                      No        DO NOT USE      DO NOT USE       DO NOT USE     DO NOT USE
                         6.00 (GENERIC)
XUNITS                   6.00 (LC/MS)                  STRING   SECONDS                                         Yes        TECHNIQUE            LC/MS        GENERIC       UNITSi
                                                                MILLISECONDS
                                                                MICROSECONDS
                                                                NANOSECONDS
XUNITS                   6.00 (GENERIC)                STRING   units for x-axis                                Yes        TECHNIQUE           GENERIC       GENERIC       UNITSi
XYDATA                   6.00 (LC/MS),                 ARRAY    X++(Y..Y)                                       No         Core          ALL                               CoreData                  CORE                      SViewType
                         6.00 (GENERIC)                                                                                                                                                                                        SVector
                                                                                                                                                                                                                               TViewType
                                                                                                                                                                                                                               TVector
XYPOINTS                 6.00 (LC/MS)                  ARRAY    XY..XY                                           No        Core          ALL                               CoreData                  CORE                      SViewType
                                                                                                                                                                                                                               SVector
                                                                                                                                                                                                                               TViewType
                                                                                                                                                                                                                               TVector
YFACTOR                  6.00 (LC/MS),                 REAL                                                      No        DO NOT USE      DO NOT USE       DO NOT USE     DO NOT USE
                         6.00 (GENERIC)
YLABEL                   6.00 (LC/MS)                  TEXT                                                     No         CORE                  ALL                       LABELi
YUNITS                   6.00 (LC/MS)                  STRING   COUNTS                                          Yes        TECHNIQUE            LC/MS        GENERIC       UNITSi
                                                                MICROAMPERES
                                                                NANOAMPERES
                                                                PICOAMPERES
YUNITS                   6.00 (GENERIC)                STRING   units for y axis                                Yes        TECHNIQUE          ALL            GENERIC       UNITSi
                                                                                                                           Technique     CHROM                             Name                      ChromatographySolvents
                                                                                                                                                                                                     Additives
                                                                                                                           Technique     CHROM                             Concentration             ChromatographySolvents
                                                                                                                                                                                                     Additives
New Draft JCAMP-DX Labels mapped to AnIML


JCAMP-DX Label          IUPAC/JCAMP-DX Draft Protocols Type     Values                                        Mandatory in   AnIML Shell    v1 Techniques   v2 Techniques          AnIML Elements             AnIML Parents            AnIML Children               AnIML Value
                                                                                                               JCAMP-DX
                                                                                                                             Technique     CHROM                            Unit                    ChromatographySolvents
                                                                                                                                                                                                    Additives
                                                                                                                                                                                                    InjectionVolume
                                                                                                                                                                                                    MassOnColumn
.NPEAKS                 6.00 (CHROMATOGRAPHY)         INTEGER   number of peaks identified                        YES
.PEAK BASELINE          6.00 (CHROMATOGRAPHY)         ARRAY     (start time,start value,stop time,stop                       Core          ALL                              VectorColHeader         TVector                                             see VectorColumnHeader for values
                                                                value,peak start code,peak stop
                                                                code,manual re-integration)
.MIGRATION TIMES        6.00 (CHROMATOGRAPHY)         ARRAY     (retention time)                                             Technique     CHROM                            PreDefined              ColumnLabel                                         migration time
.PEAK ASYMMETRY         6.00 (CHROMATOGRAPHY)         ARRAY     peak-asymmetry—The peak asymmetry                            Technique     CHROM                            PreDefined              ColumnLabel                                         peak assymetry
                                                                measured as As= B/A, where A and B
                                                                are the widths for the front and back
                                                                parts of a peak, commonly measured at
                                                                10 % peak height for USP at 5 %.

.PEAK EFFICIENCY        6.00 (CHROMATOGRAPHY)         ARRAY     Also known as the column theoretical                         Technique     CHROM                            PreDefined              ColumnLabel                                         peak efficiency
                                                                plate number for an individual peak. The
                                                                peak-efficiency can be expressed as:
                                                                [(retention-time / width-at-half-height)^2]
                                                                x 5.54 or as
                                                                [(retention-time / baseline - bandwidth
                                                                ^2) x 16
                                                                where baseline-bandwidth is the peak
                                                                width along the baseline as determined
                                                                by the intersection points of the tangents
                                                                drawn to the peak above its points of
                                                                inflexion.

.MASS ON COLUMN         6.00 (CHROMATOGRAPHY)         ARRAY     A measure of column loading. It is                           Technique     CHROM                            MassOnColumn            Measurement               Amount
                                                                usually reported as the sum of the peak-                                                                                                                      Unit
                                                                amount(s). It needs to be determined
                                                                against known peaks.
                                        AnIML TECHNIQUE LIST - Proposal

            Title           Abbreviation                       Responsible Standards Organisation
                                                     VERSION 1.0
                                            International Union of Pure and Applied Chemistry (IUPAC), Committee on Printed and Electronic
INFRARED SPECTROSCOPY            IR
                                            Publications (CPEP), Subcommittee on Electronic Data Standards

NUCLEAR MAGNETIC                            International Union of Pure and Applied Chemistry (IUPAC), Committee on Printed and Electronic
                                NMR
RESONANCE SPECTROMETRY                      Publications (CPEP), Subcommittee on Electronic Data Standards

                                            International Union of Pure and Applied Chemistry (IUPAC), Committee on Printed and Electronic
MASS SPECTROMETRY               MS          Publications (CPEP), Subcommittee on Electronic Data Standards (including labels from ASTM
                                            Standard E2077)
                                            ASTM E13.15 with International Union of Pure and Applied Chemistry (IUPAC), Committee on
CHROMATOGRAPHY                 CHROM        Printed and Electronic Publications (CPEP), Subcommittee on Electronic Data Standards (taken
                                            from ASTM Standard E1947)

ULTRA VIOLET & VISIBLE                      National Institute of Standards and Technology (NIST), Gaithersburg, USA
                               UV/VIS
SPECTROSCOPY                                (taken from SpectroML)

                                            International Union of Pure and Applied Chemistry (IUPAC), Committee on Printed and Electronic
ION MOBILITY SPECTROMETRY       IMS         Publications, Subcommittee on Electronic Data Standards, with the International Society for Ion
                                            Mobility Spectrometry (ISIMS)
                                                     VERSION 2.0
ELECTRON PARAMAGNETIC                       International Union of Pure and Applied Chemistry (IUPAC), Committee on Printed and Electronic
RESONANCE/ELECTRON SPIN       EPR/ESR       Publications (CPEP), Subcommittee on Electronic Data Standards, EPR/ESR Task Group (Prof.
RESONANCE SPECTROMETRY                      Robert Lancashire)
                                            International Union of Pure and Applied Chemistry (IUPAC), Committee on Printed and Electronic
NEAR INFRARED
                                NIR         Publications (CPEP), Subcommittee on Electronic Data Standards, NIR & Chemometrics Task
SPECTROMETRY
                                            Group (Dr. Gerrard Downey, President International NIR Committee)

CRYSTALISATION                 CRYST        International Union of Crystallography

                                                     VERSION 3.0
                                            International Union of Pure and Applied Chemistry (IUPAC), Committee on Printed and Electronic
CHEMOMETRICS DATA           CHEMOMETRICS    Publications (CPEP), Subcommittee on Electronic Data Standards, NIR & Chemometrics Task
                                            Group (Dr. Gerrard Downey, President International NIR Committee)

								
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