# My Russian Adventures by chenleihor

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```									My Russian Adventures

Christopher A. Marks
22 February, 2006
Acknowledgements
Acknowledgements
Lars Petersen        Cyndi Schick
Kurt Varmuza         John Quagliano
Oxana Rodionova      Peter Quagliano
Katya Pomerantseva   Sergei Kucheryavski
Alex Pomerantsev     chernogolovka.net
Andrey & Marina      Laurel Marks
Bogomolov
The Marks Isotherm
n   (i n s  n a) K i P i
Assume that we have a small number of active sites, that do not interact, on an otherwise inert                                                                                                              *
(7)
surface. We are interested in the adsorption of gas molecules, L, at these active sites, S. At                                                                                              a
i 1
steady state for a given temperature and pressure, the family of reactions represented by

nL  S                 SLn                                         (1)
For measurements of      n   a
at j pressures (assume           n
s
fixed) we have

(ns  na (1))P1            (2ns  na (1))P12  (ins  na (1))P1i
will be at equilibrium. The following relation, where                                              n    i
is the number of sites with i molecules
(ns  na (2))P2            (2ns  na (2))P22   (ins  na (2))P2i
*
P                                                                                                 (8)
adsorbed and   K       is the appropriate equilibrium constant and                                                 P is the gas pressure, applies.

Why
i                                                                                                                                                                                                                 
(ns  na ( j ))Pj          (2ns  na ( j ))Pj2        (ins  na ( j ))Pji
*
    n         i
K       i
i
(2a)
nP   0                                                                                                                                                                           *
n (1)
a                                                            K        1
i                                                                                                                                                                                                *
n n K P
*
n
(2b)                                                         ( 2)                                                           K
K  
a
i            0        i
N         
(9)                                           2      (10)
*
na ( j )                                                            K

Chemometrics?
i

The total number of adsorbed molecules,                             na , is                                                                           and

na  n1  2n2  3n3    n0  i K i P
* i                                                                (3)
i 1                                                                   N = PK                         or      (PTP)-1PTN = K                            (11)

N and P are determined experimentally, so the only remaining difficulty is how to determine i
and the total number of sites,      n      s
is
and calculate K. This is done by leave-one-out cross-validation. For each of the j experiments,
determine K from the remaining experiments for all reasonable values of i. Use these K to
n n n n
s    0              1            2
   n0  K * P i
i                                                 (4)                    calculate a predicted na (from equation (3)) for each value of i. Plot
i 0

 n a obs(n)  n a calc(n)
j
2
This means                                                                                                                                                                                                                                      (12)
n 1

n   Ki P
i * i                                                                                                        as a function of i. The minimum in this curve is the maximum i that can be determined for the
 n                    a           i 1
(5)                          system under the given experimental conditions.
1 Ki P
P     * i         s
i 1                                                                     If K can be determined at several temperatures, the H and S for the stepwise adsorption can be
determined from plots of lnK versus 1/T.
Therefore

n  n Ki P                                ns  i K i P
*           i           * i                                               (6)
a    a
i 1                                           i 1

and
Why Russia?
WSC1 Kostroma             ACS Boston (2 days)
• Cost \$250, including:   • Cost \$850
–   Moscow  Kostroma   • Lodging > \$200
–   Lodging             • Meals > \$100
–   Meals
• Excursion?
–   Excursion
• Airfare > \$500
• Airfare \$700
• No Visa
• Visa \$150
• ?
• English!
Modern Methods of Data Analysis

Kostroma, February 11 - 15, 2002
WSC1 Participants
Country      Number
Russia          22
Armenia         3
Denmark         3
Sweden          1
USA             1

30 total attendees
WSC1 Schedule
Monday                      Tuesday               Wednesday                Thursday
Time          February 11, 2002           February 12, 2002       February 13, 2002       February 14, 2002
8:00 AM            Breakfast                   Breakfast               Breakfast                Breakfast

9:00 AM            Esbensen                    Rodionova                                        Esbensen

Free time:                  Free time:              Excursion               Free time:
11:00 AM
Skiing                      Skiing                 Around                   Skiing
Kostroma
1:00 PM              Lunch                       Lunch                                           Lunch
Lunch
Bus to University
Unscrambler        MatLab
Coffee                      Coffee                 Coffee
4:00 PM
Bus to University           Bus to University      Bus to University             Coffee
Unscrambler        MatLab     Excel          Excel                          Unscrambler        MatLab

7:00 PM              Dinner                      Dinner                                          Dinner

8:00 PM
Unscrambler        MatLab   Unscrambler        MatLab       Banquet           of Posters Contributions

9:00 PM
?:00 ??
Lectures
• Kim Esbensen
– Introduction to Chemometrics
– Multivariate Statistical Process Control
– Introduction to Multivariate Calibration
– Multivariate Image Analysis
• Oxana Rodionova
– Simple Interval Calculation (SIC)
• Alexey Pomerantsev
– Non-linear Regression Analysis
Lectures
Workshops
Meals
Fort James
Ipatiev Monastery
Leisure
On the plane going home,
a significant event occurred.
I was seated next to a man going home with
(and the rest of his family). I learned a lot
from him and met another family, also on
their way home with a new daughter.
This was my first personal experience with
Modern Methods of Data Analysis

Belokurikha, March 2 - 6, 2003
Getting to Belokurikha

Friday, 28 February
• 07:00 Leave home for bus station – Charlottesville, VA
• 08:30 Bus departs for Dulles International Airport
• 11:00 Arrival at IAD – Washington, DC
• 16:00 Begin Security Check in etc.
• 18:00 Flight to JFK – New York
• 19:30 Flight to Sheremetyevo – Moscow
Getting to Belokurikha
(Continued)
Saturday, 1 March
• 12:30 Arrive SVO – Moscow
• 14:00 Bus departs for Rechnoi Vokzal
• 15:00 Metro to Paveletskaya Vokzal
• 16:00 Check in for flight, purchase train ticket
• 17:00 Metro back to city center
• 18:00 Dinner and Museum with Nelly Shevlyakova
• 20:30 Metro back to Paveletskaya Vokzal
• 21:00 Train to Domodedovo
• 21:45 Arrive Domodedovo
• 23:50 Flight to Barnaul
Getting to Belokurikha
Sunday, 2 March             (Continued)
• 07:00 Arrive Barnaul
• 08:00 Breakfast
• 09:00 Bus Departs for Belokurikha
• 13:00 Arrive in Belokurikha!
(02:00 EST, ~42 hours after leaving home)
WSC2 Participants
City            Number
Moscow, Russia               5
Barnaul, Russia              6
Irkutsk, Russia              1
Yakutsk, Russia              1
Esbjerg, Denmark             1
Lappeenranta, Finland        1
Dusseldorf, Germany          1
Budapest, Hungary            1
Charlottesville, USA         1
18 total and 7 repeat attendees
WSC2 Schedule
Sunday              Monday              Tuesday           Wednesday        Thursday
Time       March 2, 2003       March 3, 2003       March 4, 2003      March 5, 2003    March 5, 2003

8:00 AM        Breakfast
Breakfast           Breakfast         Breakfast
9:00 AM                                                                                   Breakfast

Performances of
10:00 AM
Traveling to     Excursion Around                                          Participants
Skiing            Skiing
Belokurikha        Belokurikha
11:00 AM                                                                               WSC-2 Discussion

12:00 PM                                                                                    Lunch

Lunch               Lunch             Lunch
1:00 PM         Lunch

2:00 PM
Traveling to
Barnaul
3:00 PM          Rest               Coffee              Coffee            Coffee

Pomerantsev           Esbensen          Minkkinen
4:00 PM
Coffee              Coffee            Coffee
5:00 PM

Esbensen          Chemometric
Applications

7:00 PM

Dinner              Dinner              Dinner
8:00 PM
Banquet
9:00 PM
?:00 ??
Invited Lectures                                  Contributed Talks
•   Kim Esbensen (Alborg University)              •   Emese Vago & Sindor Kemeny (Budapest
– Relationships between sampling,                University of Technology and Economics)
analysis and chemometrics                     – Pair-wise t-Test and analysis of
– Proper validation - the most important              variances
thing in calibration                     •   Denis Filistovich (Altai State University)
– Introduction to the AMT-technique               – Dynamical mechanical analysis of
•   Paul Geladi (Umea University)                          polymer composite materials
– NIR in industrial applications             •   Katya Pomerantseva (Institute of Gene
– Introduction to 3-way methods                  Biology)
•   Pentti Minkkinen (Lappeenranta University)         – The problem of genetic regulation and
the structure of experimental data
– Practical applications of sampling         •   Sergei Kucheryavski (Altai State University)
theory
– Environmental applications of                   – Fractal analysis of the deformation
chemometrics                                      structure of porous pseudoalloys
•   Vladimir Palyulin (Moscow State University)        – Electrical Impedance Tomography
– QSAR/QSPR methodology: past,               •   Natalia Petrova (Institute of Non-Metallic
present and future                           Materials)
•   Oxana Rodionova (Institute of Chemical             – Frost resistance materials for machines
Physics RCS)                                           and mechanisms used in the northern
region
– Simple Interval Calculation - Theory       •   Andrey Bogomolov (ACD)
and Applications
•   Alexei Pomerantsev (Institute of Chemical          – Mutual peak matching in a series of
– Successive Bayesian Estimation             •   Christopher Marks (University of Virginia)
•   Oleg Startsev (Altai State University)             – Chemometric investigation of
polarization curves
– Feasibility of chemometric methods         •   Elena Shabanova (Geochemical Institute)
application for composite material
science                                       – Using multivariate calibrations for direct
atomic emission analysis
Sampling Altai Honey
Accommodations
Lectures & Talks
Around Belokurikha
Tserkovka Rock
Snow Skiing
Banquet and Games
Back to Barnaul and on to…
…Moscow
Thank You
Спасибо
At home, Laurel and I decided to attempt to adopt a girl,
about five years old, from Russia and began looking for
an agency. We were very encouraged by the support
we received from everyone that I discussed our plans
with at WSC2. We also received several offers of help.

We found an agency in the summer of 2003 and had the
paperwork done by December. We waited anxiously to

We left for WSC3 without a referral, but with some hope
that we could learn about and meet a child during our
trip.
Modern Methods of Data Analysis

Pushkinsky Gory, February 16 - 20, 2004
St. Valentine’s
Day in Moscow
Getting to St. Petersburg…
…and on to Push Gory
WSC3 Participants
City           Number               City         Number
Moscow, Russia              11     Esbjerg, Denmark          3
St. Petersburg, Russia      4      Lappeenranta, Finland     1
Tomsk, Russia               2      Abo, Finland              1
Voronezh, Russia            1      Oslo, Norway              1
Barnaul, Russia             1      Porsgrunn, Norway         1
Irkutsk, Russia             1      Aas, Norway               1
Yakutsk, Russia             1      Umea, Sweden              1
Minsk, Belarus              1      Gembloux, Belgium         1
Vienna, Austria           1
London, UK                1
Isfahan, Iran             1
Charlottesville, USA      1

36 total and 14 repeat attendees
WSC3 Schedule
Monday              Tuesday           Wednesday             Thursday             Friday
Time      February 16, 2004   February 17, 2004   February 18, 2004   February 19, 2004   February 20, 2004
8:00 AM                            Breakfast           Breakfast           Breakfast           Breakfast

Ergon                                  Rusinov
10:00 AM
Bogolomov        Excursion Around        Sulima
11:00 AM
Coffee         Pushkin’s Places        Coffee
Svyatogorsky                             Reinikainen         Traveling to
12:00 PM                          Monastery                                                  St. Petersburg
Van der Weerd
1:00 PM                             Lunch               Lunch               Lunch
Kubicka
2:00 PM                              Naes              Varmuza
Traveling to                                                Khayamian
PushGory            Aristov           Kucheryavski
3:00 PM                                                                  Pomerantsev
Rudnitskaya         Bondarenko
Coffee               Coffee              Coffee
4:00 PM
Rodionova            Palyulin
Poster Session
5:00 PM
Fernandez            Sunyaev
Final
6:00 PM                           Free Time           Free Time
Discussion
7:00 PM         Dinner              Dinner              Dinner            Free Time

8:00 PM
9:00 PM
?:00 ??
Invited Lectures
•   Kim Esbensen
– Reliable sampling, - chemical analysis and - chemometric data analysis
•   Tormod Naes
– Measuring, monitoring and optimising food processes
•   Oxana Rodionova
– Introduction to Simple Interval Calculation (SIC) method and its application for
representative subset selection
•   Kurt Varmuza
– Global and local chemometric models of spectra-structure relationships
– Near infrared spectroscopy and calibration in industrial applications
– The joint application of 3D-QSAR and molecular modelling in the design of new
ligands of AMPA and NMDA receptors
•   Satu-Pia Reinikainen
– Wavelets: useful tool for compressing spectral data
•   Alexey Pomerantsev
– Multivariate Statistical Process Optimization
Talks                                                                          Posters
•   Rolf Ergon                                                                 •   Lars Petersen
–   Informative score-loading biplot for monitoring of process with          –    Critical survey of mass reduction devices in practical
two response variables                                                        sampling (industry and laboratory)
•   Andrey Bogomolov                                                           •   Casper K. Dahl
–   Software for interactive curve resolution using SIMPLISMA                –    Image analytical sampling - prospects and limitations
•   Igor Aristov                                                               •   Natalya Petrova
–   The "Electronic nose": a multivariate approach                           –    Peculiarities of rubber-oil interaction under the conditions of
•   Alisa Rudnitskaya                                                                     cold climate
–   Application of chemometrics for data processing of the             •   Andriy Kupyna
electronic tongue                                                        –    Acoustic Chemometrics for determination of skim milk in
•   Juan A. Fernandez Pierna                                                              water - preliminary results
–   Hyperspectral infrared technique: the use of Support Vector        •   Christopher A. Marks
Machines (SVM) in large data sets                                        –    Chemometric investigation of polarization curves: further
–   The analysis of fracture surfaces of porous metal materials        •   Rimma Safieva
using AMT and fractal geometry methods                                   –    Chemometric analysis of oils
•   Alexander Bondarenko                                                       •   Yevgeny Slyusarenko
–   Inverse problem in potentiodynamic electrochemical                       –    System analysis and chemometrics of modern problems in
impedance spectroscopy                                                        common chemistry
•   Rustem Sunyaev                                                             •   Vladimir Zernov
–   Chemometric analysis of benzine                                          –    A data-driven classification of solvents used in extraction of
•   Leon Rusinov                                                                          organic compounds
–   Adaptation of calibration models while transferring within               –    Application of multivariate statistical methods to classification
series of IR-spectrometers                                                    of metal ions according to their complexing properties
•   Elena Sulima                                                               •   Elena Belitskaja
–   Features of practical realization of transferring of calibration         –    Multivariate methods for data processing in organic
models from a master - device on working NIR - analyzers,                     geochemistry
for the base wheat indexes analysis                                •   Elena Shabanova
•   Jaap van der Weerd                                                               –    Range of relative bias as a criterion of calibration quality
–   FTIR imaging and multivariate analysis of drug release from              –    Modeling of data structure for multivariate calibration in
controlled release pharmaceutical formulations                                atomic emission spectrometry
•   David Kubicka                                                              •   Yury P. Turov
–   Application of pattern recognition methods in analysis of                –    Adaptive mathematical models of composition in analytical
complex hydrocarbon mixtures to improve the quality of                        chemistry and earth sciences
kinetic data                                                       •   Alexey Semenchenko
•   Taghi Khayamian                                                                  –    Explanatory data analyses of fish-breeding in Siberian lakes.
–   Application of wavelet neural networks in multivariate data                   First forays
analysis
Scientific Program
Accompanying Persons Program
Pushkin’s   Places
Pushkin and Poe
Alexandr Sergeyevich          Edgar Allan Poe
Pushkin
• 1799 – 1837                 • 1809 – 1849
– Tsarskoye Selo               – Richmond, Virginia
(Pushkinsky Gory)            – University of Virginia
– St. Petersburg               – Baltimore
– Moscow                   • First Truly American
• First Modern Russian          Writer
Writer

Both: •Influenced by Lord Byron
•Problems with Authority
•Died Tragically Young
H
o
t
e
l

D
r
u
s
h
b
a
This is a Test – Are you a Chemometrician?
St. Petersburg
Дом
Ученых
St. Petersburg Apartment

We took full advantage of the
internet access in our apartment
to check for messages and

We saw many reminders of our
hopes to meet a child on this trip,
but were unable to accomplish
this goal.
Two days(!) after we got home from WSC3, we
were told about a 4 year old girl in Apatity
(Murmansk Oblast) who was available for
to specialists for evaluation and anxiously
awaited the results. After a tough couple of
days, we learned enough to know we had found
our daughter.

Fortunately for our tired bodies, it took almost a
month to arrange the trip to go see her.
A
M
l
e
y
e
o
t
n
a
Alyona News
Back in Moscow, Oxana hosted a dinner for Laurel
and me at her home. Unfortunately, all we had
to share were pictures and video of Alyona, but
we enjoyed our first opportunity to show off our
daughter.

We returned home with our court date set for just
four weeks later. This was, of course, too short
to comfortably get everything prepared, but also
far too long to have to wait.
Apatity

Murmansk

Moscow

Flying

HOME!
Modern Methods of Data Analysis

Chernogolovka, February 15 - 18, 2005
Back in Russia!
WSC4 Participants
City             Number             City         Number
Moscow, Russia               11     Lyngby, Denmark          1
Chernogolavka, Russia        14     Gembloux, Belgium        1
St. Petersburg, Russia       3      Barcelona, Spain         1
Barnaul, Russia              2      Vienna, Austria          1
Nizhniy Novgorod, Russia     2      London, UK               1
Voronezh, Russia             2      Pocatello, USA           1
Irkutsk, Russia              2      Charlottesville, USA     1
Kazan, Russia                2
Yakutsk, Russia              1
Samara, Russia               1
Troitsk, Russia              1
Ufa, Russia                  1
Kiev, Ukraine                4
Donetsk, Ukraine             1
54 total and 17 repeat attendees
WSC4 Participants
City             Number             City         Number
Moscow, Russia               11     Lyngby, Denmark          1
Chernogolavka, Russia        14     Gembloux, Belgium        1
St. Petersburg, Russia       3      Barcelona, Spain         1
Barnaul, Russia              2      Vienna, Austria          1
Nizhniy Novgorod, Russia     2      London, UK               1
Voronezh, Russia             2      Pocatello, USA           1
Irkutsk, Russia              2      Charlottesville, USA     1
Kazan, Russia                2
Yakutsk, Russia              1
Samara, Russia               1
Troitsk, Russia              1
Ufa, Russia                  1
Kiev, Ukraine                4
Donetsk, Ukraine             1
WSC4 Schedule
Monday              Tuesday           Wednesday            Thursday              Friday
Time      February 14, 2005   February 15, 2005   February 16, 2005   February 17, 2005   February 18, 2005
8:00 AM                                                                    Breakfast
Breakfast           Breakfast                               Breakfast
9:00 AM
Opening
Höskuldsson
Fernandez Pierna
10:00 AM                           Razumov                               Excursion to
Zvezdny Gorodok
Kucheryavski                              Palyulin
Bogolomov             Coffee            Cosmonaut            Coffee
11:00 AM
Coffee                              Training Center         Gribov
Free Time
12:00 PM                          Free Time                                                Closing & WSC5
Presentation
1:00 PM                             Lunch               Lunch               Lunch               Lunch

2:00 PM                             Tauler           Pomerantsev            Kalivas
Traveling to
Vasiliev           Rodionova            Rusinov              Moscow
3:00 PM
Shabanova              Zhilin              Bravy
Registration          Coffee             Coffee              Coffee
4:00 PM
Kalach
Varmuza
Rudnitskaya
5:00 PM                                                                 Poster Session
Van der Weerd           Bykov
Ryabenko         AnalytExpo-2005
6:00 PM
Free Time           Free Time
Free Time
7:00 PM         Dinner              Dinner              Dinner

8:00 PM
9:00 PM
?:00 ??
Invited Lectures
– Principal component analysis in photochemistry
•   Roma Tauler
– Gray modelling approaches to investigate chemical processes
•   Juan A. Fernandez Pierna
– Uncertainty in multivariate calibration: application to embedded NIR data
•   Kurt Varmuza
– Exploration and classification: Applications from archaeometry to spectroscopy
•   Agnar Höskuldsson
– The H-principle of mathematical modeling
•   Kim H. Esbensen
– Fundamental interrelationships between sampling—analysis—chemometrics
•   John Kalivas
– Defining Multivariate Calibration Model Complexity for Model Selection and
Comparison
•   Alexey Pomerantsev
– Simple View on Simple Interval Calculation (SIC)
Talks                                                                      Posters
•   I.L. Vasiliev                                                          •   Granovsky Y.V.
–   Software package for optical emission spectrometry with arc          –    How long ago chemometrics was appearent in Russia?
discharge                                                      •   Igor Aristov
•   Andrey Bogomolov                                                             –    Multisensor analysis of amino acids
–   Interactive Series Baseline Correction Algorithm               •   Natalya Petrova
•   E.V. Shabanova                                                               –    Mathematic modeling of swelling degree for plastified rubbers
–   Application of OES-AD Software Package for Developing                     in oil
Automated Techniques                                           •   D. Kirsanov
•   Alisa Rudnitskaya                                                            –    Analysis of apples varieties - comparison of Electronic
–   Comparison of PLS regression and Artificial Neural Network                Tongue with different analytical techniques
for the processing of the Electronic Tongue data from          •   V. E. Tumanov
fermentation growth media monitoring
–    Data Warehousing and Data Mining in Termochemistry of
•   Andrew Kalach                                                                     Free Radical Reactions
–   Determination of Nitromethane in the Air with Piezosensors     •   A. Suleimanov
Array Application
–    Optimization of a Structure of a Composite Material by a
•   Sergei Kucheryavski                                                               Method of Data Analysis
–   Multivariate Image Classification: Comparison of AMT and       •   Sidelnikov A.V.
Transform Based Methods
–    The multisensor system for voltammetric analysis of multi-
•   Alexander Ryabenko                                                                component mixtures of aromatic nitrocompounds
–   Application of Principal Component Analysis and                •   K. Varmuza
Parameterized Matrix Self-Modelling to the UV-Vis
Absorption Spectra of the Zirconocene/Polymethylalumoxane            –    Prediction of the heating value of plant biomass from the
Catalytic Systems                                                         elemental composition
•   Oxana Rodionova                                                        •   Yu. Adler
–   Subset Selection Problem                                             –    What is a right approach to the educational process in area of
chemometrics in universities?
•   Sergei Zhilin
–   Simple Method for Outlier Detection In Fitting Experimental
Data Under Interval Error                                            –    Program complex for simulation of chemical reactions in
micellar systems
•   Elena Sulima
–   The extended algorithm of adaptation of calibration models
while transferring within series of IR-spectrometers                 –    Application of two-channel FTIR spectrometer ISD-206 to
dairy produce quality control.
•   Jaap van der Weerd
–   Controlled drug release from pharmaceutical tablets
•   D.E. Bykov
–   Multilevel Approach to Analysis and Processing of Industrial
Wastes
•   B. Bravy
–   Remote recognition of aerosol chemicals
–   QSAR/QSPR: the universal approach to the prediction of
properties of chemical compounds and materials
Lectures and Talks
Kindergarten in
Chernogolavka
Star City
Cosmonaut Training Center
Banquet
Best Presentation by a Young Russian Scientist

The award was enthusiastically
presented by Agnar Höskuldsson
to Sergei Zhilin from Altai State
University. Elsevier provided this
special prize, the Handbook of
Chemometrics and Qualimetrics,
Part A.
T
v
e
r
s
k
a
y
a

U
l
i
t
s
a
Modern Methods of Data Analysis

Samara, February 18 - 23, 2006
WSC Participants
Other
Scandi
Russia Former        Other Total Repeat
-navia
Soviet
WSC1  22       3     4      1    30
WSC2    13      0              2           3   18   7
WSC3    21      1              9           5   36   14
WSC4    42      5              1           6   54   17
WSC5    34      1              8           6   49   22

127 Unique Attendees!
(actually many more)
WSC Things I am Thankful for:
• World Class Learning
– lectures, talks, workshops, schools
• World Class Science
– not only from the well known, but also from the
not-so-well known
• Exotic Locations
– travel
• Дружба
– All WSC Organizers and Participants

and Finally…
Alyona Clara Marks
Спасибо!
Thank You!

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