My Russian Adventures Christopher A. Marks 22 February, 2006 Acknowledgements Acknowledgements Casper Dahl Vladimir Palyulin 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 Google Earth 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 2:00 PM Geladi Pomerantsev Esbensen Geladi Unscrambler MatLab Coffee Coffee Coffee 4:00 PM Bus to University Bus to University Bus to University Coffee Esbensen Geladi Rodionova Pomerantsev Esbensen Geladi 5:00 PM Geladi Unscrambler MatLab Excel Excel Unscrambler MatLab 7:00 PM Dinner Dinner Dinner Esbensen Geladi Esbensen Geladi Conference Discussion 8:00 PM Unscrambler MatLab Unscrambler MatLab Banquet of Posters Contributions 9:00 PM Scores & Loadings Scores & Loadings Scores & Loadings ?:00 ?? Lectures • Kim Esbensen – Introduction to Chemometrics – Multivariate Statistical Process Control • Paul Geladi – 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 his newly adopted five-year-old daughter (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 international adoptions from Russia. 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 Minkkinen Geladi Palyulin Traveling to Barnaul 3:00 PM Rest Coffee Coffee Coffee Pomerantsev Esbensen Minkkinen 4:00 PM Coffee Coffee Coffee 5:00 PM Esbensen Chemometric 6:00 PM Rodionova Geladi Applications 7:00 PM Dinner Dinner Dinner 8:00 PM Banquet 9:00 PM Scores & Loadings Scores & Loadings Scores & Loadings ?: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 Physics RCS) HPLC/DAD data analysis – 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 Adoption News 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 hear about a child. 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 9:00 AM Esbensen Geladi 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 Scores & Loadings Scores & Loadings Scores & Loadings Banquet 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 • Paul Geladi – Near infrared spectroscopy and calibration in industrial applications • Vladimir Palyulin – 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 • Sergei Kucheryavski adventures – 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 contact our adoption agency. We saw many reminders of our hopes to meet a child on this trip, but were unable to accomplish this goal. Adoption News 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 adoption. We sent the information we received 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 Scores & Loadings Scores & Loadings Scores & Loadings Banquet 9:00 PM ?:00 ?? Invited Lectures • Vladimir Razumov – 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 • Vladimir Razumov – Simple Method for Outlier Detection In Fitting Experimental Data Under Interval Error – Program complex for simulation of chemical reactions in micellar systems • Elena Sulima • Sadovsky S.V. – 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 • Vladimir A. Palyulin – 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 – meals, travel, coffee breaks, “scores & loadings” • 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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