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PDF42003.ppt - ICDD

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					  Introduction to the
Powder Diffraction File:

 The PDF-4 Family of
 Relational Databases

        International Centre for Diffraction Data
                                           Notice
Note: The Powder Diffraction File is continuously being enlarged and
updated by new and edited data received from collaborating database
organizations, and continuously reviewed by an international body of
ICDD editors along with input from our members and users of the
database.

The ICDD continues to develop new software to enhance the users
functionality of the database, and work with software developers and
equipment manufacturers to interface the database to automated phase
identification and X-ray analysis programs.

Therefore, the material in this presentation is dated and represents the
status of the database in February 2003. It only demonstrates software
developed by the ICDD.

                         ICDD® , the ICDD logo         ®, and PDF® are registered in the U.S. Patent and Trademark Office.
    February 6th, 2003   Powder Diffraction File™ is a trademark of the JCPDS-International Centre for Diffraction Data.
What does the ICDD do ?

We help scientists from around the world
find out what materials are made of.

We teach them how to identify materials

We provide tools (database, instructions)
to help them identify materials
February 6th, 2003
              ICDD Products &
                 Services
Databases
Powder Diffraction
Denver X-Ray Conference and Proceedings
Web Services – ICDD, IXAS, DXCICDD

XRD, XRF, Specialized XRD Clinics
Global Technical Workshops
Educational Products
February 6th, 2003
  The Powder Diffraction File (PDF)
 The PDF is a collection of 272,971 data sets that
    have been characterized by X-ray analysis
     and edited to include physical properties,
 experimental preparation and literature citations.
   The collection is architecturally designed to
identify materials in the solid state and to interface
   with vendor software for materials analysis.

   For the next several years ~ 30,000 materials
         will be added to the PDF per year.
  February 6th, 2003
                Database Partners with the International
                 Centre for Diffraction Data (ICDD)
91,787 Entries – ICDD Sources




                                            54,378 Entries PDF-4/Full File
122,816 Entries PDF-4/Organics




                        3,990 Metals and Alloys in PDF-4/Full File
   February 6th, 2003
            The Powder Diffraction File




90,000 Experimental
    Entries



       272, 971 Entries – In 8 CD-ROM’s or 2 DVD’s
 February 6th, 2003
  Multiple sources, edited to improve quality
  and produce a common database format.
       ICDD          FIZ         CCDC          ICDD            NIST
       Grants        Data        Data          Lit. Search     Data



                     FIZ         CCDC
                     Editors     Editors



                                                        For editorial review
                        ICDD Four Step                   see ICDD Public
                        Editorial Review                     Report at
                                                          www.icdd.com



                       Data Published in PDF
February 6th, 2003
                                               Growth of PDF


                                                                                               600000



                                                                                               500000



                                                                                               400000



                                                                                               300000


                                                                                               200000


                                                                                               100000


                                                                                               0

                                                                                 2008   2009
                                                                  2006    2007
                                                  2004     2005
                                        2003                       Year
                                 2002
                          1992
         Entries




                   1941




February 6th, 2003
 The Powder Diffraction File (PDF)

In addition to 272,000 data sets, you will find:
    200,000 Densities
    100,000 Color classifications
    50,000 Melting points
    173,000 Distinct empirical formula
    Over 500,000 reference citations
    1,602 different searchable journal codens
    Over 34,000,000 Interatomic spacings

 February 6th, 2003
  ISO 9001 Certified Editorial Process

                     Multiple Sources of Data
            Data analyzed and edited by contributing
                   database organizations



ICDD Editorial Database – All data put in a common format,
  statistically analyzed, and classified in numerous ways



                        PDF Database Products

February 6th, 2003
     What will the PDF-4 format offer you ?
       The PDF-4 product line offers total pattern analysis
       with unprecedented power to do full data mining
       with Boolean searches of all data fields.
More Data ~ 272,000 searchable data sets with a reference database of
                digitized patterns using “on-the-fly” calculation technology
  More Savings ~ modest initial license buy-in and yearly renewal
                          fee (less than our prices offered in 1990!)
    More Software ~ integrated display, search and indexing software
      More Capability ~ awesome data mining coupled with
                                 powerful interactive graphics
                             “More With PDF-4”
     February 6th, 2003
    What is the PDF-4 Format?
The PDF-4 format is a new relational database
container for the Powder Diffraction File.
•The data is arranged in a series of database tables.
•The format allows searchable access to all physical property data
fields.
•The PDF-4 offers 30+ separate searchable diffraction and physical
property fields.
•Integrated display, search and indexing software is standard with
the PDF-4 format. (Contact your software distributor for automatic
search/match software.)

  February 6th, 2003
                                                         New PDF-4
                                                         Card offering
                                                         tabular
                                                         visualization
                                                         and on-the-fly
                                                         calculations



                                                  PDF Card




  Historical
   “Card”
   Format

February 6th, 2003   22nd Int’l. Conf. On X-ray      4
                     Analysis – Durham, 2001
                                                              Still have
                                                              “card” option




                                                       PDF Card


New format – data
rearranged in tabular
sections with point and
click interfaces

    February 6th, 2003    22nd Int’l. Conf. On X-ray
                          Analysis – Durham, 2001
                                                          4
                        More Capability
 •Generate both “stick patterns” and digital patterns
  •Digital patterns can be user modified to simulate
           the users instrumental conditions
•Sophisticated data mining ability (upcoming slides)
   •Visualization software included and integrated




                         On-the-fly digital pattern calculation enhances
                         speed and versatility of the database
   February 6th, 2003
      How is the PDF-4 licensed?
•The PDF-4 products are time-locked with a yearly
license renewal.
•Your initial install has a 30 day temporary license.
•The time remaining on the license is displayed during
start-up.
•Your license key is issued with your registration.
•Your license will be serviced on a subscription basis
with automatic renewals.

February 6th, 2003
          PDF-4 Master Database
 272,000 Entries released in four PDF-4 Products

                             PDF-4/Organics
     PDF-4/Full File         147,201 Entries
     136,895 Entries




PDF-4/Metals & Alloys               PDF-4/Minerals
36,109 Entries                      17,022 Entries
   February 6th, 2003
                     “The PDF Tree”
                        Trunk = PDF Entry Number

                        Branches = 30+ Searchable Property Fields

                        Twigs = Classification Systems of the
                                Property Fields

                        Leaves = Individual Material Property
                                Values




February 6th, 2003
                        The Trunk


                     The Trunk symbolizes the
                     272,971 material entries found in
                     the Powder Diffraction File.


February 6th, 2003
       Branches & Twigs
                                Searchable Fields
                                       14 Colors
                                       26 Subfiles
                                       458 Mineral Classifications
                                       30 Space Groups
                                       206 Organic Functional Groups
                                       1620 Journals Codes
                                       > 500,000 Reference Citations

                     Continuous ranges of melting points,
                     densities, I/Ic, unit cell parameters, temperature
                     and pressure

February 6th, 2003                   Leaves
              More Branches (Number of Twigs)
                 Types of Searches
  Melting Point                    PDF Card
  Density
                                   PDF Number
  Color (14)
  Author Name
                                   Pearson Symbol Code (2)
  Journal (1620)                   Prototype Structure
  Year (since 1915, W.L. Bragg)    Reduced Cell (2)
  Type of Element (103)            Space Groups (2 classes, 230)
  Number of Elements (10)
                                   D-Spacing (2)
  Empirical Formula
  Common Name                      Quality Mark (6)
  Compound Name                    Temperature and Pressure (4)
  Mineral Name                     I/Ic
  Mineral Classification (458)
  Organic Functional Group (206)
  Subfiles (26)


February 6th, 2003
                     Trunk = 272,000 Material Entries
Leaves                              ~growing~
                     Branches = 30+ Searchable Property Fields
                                    ~growing~
                     Twigs = 103 Elements
                              458 Mineral Classifications
                              230 Space Groups
                               etc., etc., etc.
                                     ~blooms~

                     Leaves = 8,432,000
                             Permutations
                     (>100 million filled data entry fields)
February 6th, 2003
Extensive Help System Embedded in the Product

 General Menu
                            Additional Topics

                                 Data Quality
                          •Editorial Evaluation of Data
                             •Quality Mark Criteria

                             Data Classification
                                 •Space Groups
                               •Pearson Symbols
                                •Mineral Classes


 February 6th, 2003
                    Data Mining Support



Help Files on
the Mineral
Classification
System




   February 6th, 2003
                    Data Mining Support


Help Files on
Pearson
Symbol Codes




   February 6th, 2003
                    Data Mining Support


Help Files on
Quality Marks –
Criteria for Star
Quality




    February 6th, 2003
            The Main Branches




February 6th, 2003
                     More Branches




                                     Twigs
February 6th, 2003
            And Even More Branches




February 6th, 2003
                 Example: Mining the Database
                  Start with an Element Search



Point and Click for Elements




  Operators – And/Or/Not/Only/Just

     February 6th, 2003
  1 (Trunk)
                          Mining the Database
                            for Aluminum                  2 (Branch)

                                               Search Just Aluminum




2 (Branch)
  7 Aluminum Entries
                                                             3 (Twig)
                                    Sort and Identify by Properties



     February 6th, 2003
  1 (Trunk)               Mining the Database
                            for Aluminum
                                                       4 (Leaf)
                                          Select Best Phase –
                                          Based on Quality Mark




 5 (Leaf)

Generated digital XRD Pattern

     February 6th, 2003
1 (Trunk)               Mining the Database

                                           6 (Leaf)

                                       Change the XRD Pattern
                                                Range
                                              Wavelength
                                              Peak Profile




   February 6th, 2003
                                 1 ~ Trunk
                                 2 ~ 30+ Branches
                                 3 ~ Many Twigs
                                 4+ ~ 8.3 Million Leaves

                         2   3



                     1
                                      5
                                          4

                                                3
February 6th, 2003
 PDF-4 Organic Functional Group Search

206 Functional Group Classifications




       Fused Rings




                                       1055 Entries for fused
                                       rings

   February 6th, 2003
         Space Group Search – P212121 (19)




    PDF-4/Full File             PDF-4/Organics
    841 Inorganics       1      13,271 Organics




February 6th, 2003
                  PDF-4 Organics – File Search

                                                               2
                                                 “Card” File




                                            Small Crystallite
                                            XRD Simulation

                                                               4

3
    Molecular Drawing

     February 6th, 2003
                     PDF-4 Organics
                     Subfile Searches



                                        Drug Activity
                                        Excipients
                                        Pharmaceuticals
                                        Polymers

                                        26 Total Subfiles




February 6th, 2003
                     Author Search




                       1,078 Entries by Don Hanawalt

February 6th, 2003
Data Mining – Global Searches


1        PDF-4 Organics – 147,201 Entries



February 6th, 2003
   2        Materials with a density between 1.25 and 1.30




                      13,269 Candidate Materials

February 6th, 2003
3        Melting Point between 75 and 80 C




                                             Search 1&2&3




                        142 Candidate Materials
February 6th, 2003           8 have required density
 4           The color pink




  625 Candidate Pink Materials
        1 has the required density and melting point
February 6th, 2003
              Winner is Dibenzoxylmethane
  5
              C15 H12 O2




February 6th, 2003
                            Global Searches
147,201 Choices                        Entries   Combined
Density               1.25-1.30 g/cc   13,269
MP                    75-80 C             142      8
Color                 Pink                625      1




        Materials Identification – Search/Match

           without elemental composition data
           without crystallographic data
 February 6th, 2003
                      Global Searches
147,201 Choices                     Entries       Combined
Density        1.25-1.30 g/cc       13,269
MP             75-80 C              142           8
Color          Pink                 625           1

   With composition data
 If last choice was
           Contained S          2   With X-ray data
           Contained P          1   Unique answers
           Contained C&H        8   with any cell parameter
           Contained N          3   any max Intensity d-spacing
           Colorless            4
           White                1
           Brown
          th
  February 6 , 2003             1
      Search for Passive Solar Home Heating
                     Materials

        Step 1 – Search on melting point (Home comfort)

        Step 2 – Eliminate Photodegradable hydrocarbons
                 (Extended Application Life)

        Step 3 – Review Search and Eliminate Potentially
                 Harmful Materials




February 6th, 2003
       Combine Searches – via Global
      Operators for Endless Possibilities


                                                   1. Element Search




2. Melting Point Search

                          3. Produces a list of 17 candidates,
                          8 contain heavy metals, 1 is an explosive

   February 6th, 2003
       Search for Passive Solar Home Heating
                      Materials


Combined searches reduced 272,000 candidate materials
down to a list of 8 candidate materials.

     All 8 candidate materials are referenced in the
     patent literature for passive solar heating
     applications.



 February 6th, 2003
       Materials ID with PDF-4
   272,000 Entries and growing rapidly
   Large selection of search variables
   Searches can be combined leading to an
   enormous data mining capability
    (> 100 million filled data fields, nearly endless
   permutations)
   Integrated with commercial x-ray equipment
   OEM’s and software vendors for rapid search
   /match identification and immediate global
   distribution
February 6th, 2003

				
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