My Russian Adventures Christopher A Marks 22 February

My Russian Adventures Christopher A. Marks 22 February, 2006

Acknowledgements

Acknowledgements Casper Dahl Lars Petersen Kurt Varmuza Oxana Rodionova Katya Pomerantseva Alex Pomerantsev Andrey & Marina Bogomolov Google Earth Vladimir Palyulin Cyndi Schick John Quagliano Peter Quagliano Sergei Kucheryavski chernogolovka. net Laurel Marks

The Marks Isotherm Why Chemometrics?

Why Russia? WSC 1 Kostroma • Cost $250, including: – – Moscow Kostroma Lodging Meals Excursion • Airfare $700 • Visa $150 • English! ACS Boston (2 days) • Cost $850 • Lodging > $200 • Meals > $100 • Excursion? • Airfare > $500 • No Visa • ?

Modern Methods of Data Analysis Kostroma, February 11 - 15, 2002

WSC 1 Participants Country Number Russia 22 Armenia 3 Denmark 3 Sweden 1 USA 1 30 total attendees

WSC 1 Schedule

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

Ipatiev Monastery Fort James

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 (Continued) Sunday, 2 March • 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)

WSC 2 Participants City Moscow, Russia Barnaul, Russia Irkutsk, Russia Yakutsk, Russia Esbjerg, Denmark Lappeenranta, Finland Dusseldorf, Germany Budapest, Hungary Charlottesville, USA Number 5 6 1 1 1 18 total and 7 repeat attendees

WSC 2 Schedule

Invited Lectures Contributed Talks • • Kim Esbensen (Alborg University) – Relationships between sampling, analysis and chemometrics – Proper validation - the most important thing in calibration – Introduction to the AMT-technique Paul Geladi (Umea University) – NIR in industrial applications – Introduction to 3 -way methods Pentti Minkkinen (Lappeenranta University) – Practical applications of sampling theory – Environmental applications of chemometrics Vladimir Palyulin (Moscow State University) – QSAR/QSPR methodology: past, present and future Oxana Rodionova (Institute of Chemical Physics RCS) – Simple Interval Calculation - Theory and Applications Alexei Pomerantsev (Institute of Chemical Physics RCS) – Successive Bayesian Estimation Oleg Startsev (Altai State University) – Feasibility of chemometric methods application for composite material science • • Emese Vago & Sindor Kemeny (Budapest University of Technology and Economics) – Pair-wise t-Test and analysis of variances Denis Filistovich (Altai State University) – Dynamical mechanical analysis of polymer composite materials Katya Pomerantseva (Institute of Gene Biology) – The problem of genetic regulation and the structure of experimental data Sergei Kucheryavski (Altai State University) – Fractal analysis of the deformation structure of porous pseudoalloys – Electrical Impedance Tomography Natalia Petrova (Institute of Non-Metallic Materials) – Frost resistance materials for machines and mechanisms used in the northern region Andrey Bogomolov (ACD) – Mutual peak matching in a series of HPLC/DAD data analysis Christopher Marks (University of Virginia) – Chemometric investigation of polarization curves Elena Shabanova (Geochemical Institute) – 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 WSC 2. 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 WSC 3 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

WSC 3 Participants 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

WSC 3 Schedule

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 3 D-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 – • Andrey Bogomolov – Igor Aristov • Alisa Rudnitskaya – • Juan A. Fernandez Pierna – • Sergei Kucheryavski – • Adaptation of calibration models while transferring within series of IR-spectrometers Features of practical realization of transferring of calibration models from a master - device on working NIR - analyzers, for the base wheat indexes analysis FTIR imaging and multivariate analysis of drug release from controlled release pharmaceutical formulations David Kubicka – • – – • • Application of pattern recognition methods in analysis of complex hydrocarbon mixtures to improve the quality of kinetic data Taghi Khayamian – Application of wavelet neural networks in multivariate data analysis Image analytical sampling - prospects and limitations Peculiarities of rubber-oil interaction under the conditions of cold climate Andriy Kupyna – Acoustic Chemometrics for determination of skim milk in water - preliminary results Christopher A. Marks – Chemometric investigation of polarization curves: further adventures • Rimma Safieva • Yevgeny Slyusarenko – – • Multivariate methods for data processing in organic geochemistry Range of relative bias as a criterion of calibration quality Modeling of data structure for multivariate calibration in atomic emission spectrometry Yury P. Turov – • A data-driven classification of solvents used in extraction of organic compounds Application of multivariate statistical methods to classification of metal ions according to their complexing properties Elena Shabanova – – • System analysis and chemometrics of modern problems in common chemistry Elena Belitskaja – • Chemometric analysis of oils Vladimir Zernov – Jaap van der Weerd – • Natalya Petrova Chemometric analysis of benzine Elena Sulima – • • Leon Rusinov – • Casper K. Dahl Inverse problem in potentiodynamic electrochemical impedance spectroscopy Rustem Sunyaev – • The analysis of fracture surfaces of porous metal materials using AMT and fractal geometry methods Alexander Bondarenko – • Hyperspectral infrared technique: the use of Support Vector Machines (SVM) in large data sets Critical survey of mass reduction devices in practical sampling (industry and laboratory) • The "Electronic nose": a multivariate approach Application of chemometrics for data processing of the electronic tongue Lars Petersen – Software for interactive curve resolution using SIMPLISMA • – • Informative score-loading biplot for monitoring of process with two response variables Adaptive mathematical models of composition in analytical chemistry and earth sciences Alexey Semenchenko – Explanatory data analyses of fish-breeding in Siberian lakes. First forays

Scientific Program

Accompanying Persons Program

Pushkin’s Places

Pushkin and Poe Alexandr Sergeyevich Pushkin Edgar Allan Poe • 1799 – 1837 • 1809 – 1849 – Tsarskoye Selo (Pushkinsky Gory) – St. Petersburg – Moscow • First Modern Russian Writer – Richmond, Virginia – University of Virginia – Baltimore • First Truly American 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 WSC 3, 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!

WSC 4 Participants 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

WSC 4 Participants 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

WSC 4 Schedule

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 – • Andrey Bogomolov – • Multivariate Image Classification: Comparison of AMT and Transform Based Methods Application of Principal Component Analysis and Parameterized Matrix Self-Modelling to the UV-Vis Absorption Spectra of the Zirconocene/Polymethylalumoxane Catalytic Systems Igor Aristov • Natalya Petrova – – – • • Simple Method for Outlier Detection In Fitting Experimental Data Under Interval Error Elena Sulima – The extended algorithm of adaptation of calibration models while transferring within series of IR-spectrometers • Jaap van der Weerd • D. E. Bykov – – Controlled drug release from pharmaceutical tablets Multilevel Approach to Analysis and Processing of Industrial Wastes • B. Bravy • Vladimir A. Palyulin – – Remote recognition of aerosol chemicals QSAR/QSPR: the universal approach to the prediction of properties of chemical compounds and materials The multisensor system for voltammetric analysis of multicomponent mixtures of aromatic nitrocompounds Prediction of the heating value of plant biomass from the elemental composition What is a right approach to the educational process in area of chemometrics in universities? Vladimir Razumov – • Optimization of a Structure of a Composite Material by a Method of Data Analysis Yu. Adler – • Data Warehousing and Data Mining in Termochemistry of Free Radical Reactions K. Varmuza – • Analysis of apples varieties - comparison of Electronic Tongue with different analytical techniques Sidelnikov A. V. – • Mathematic modeling of swelling degree for plastified rubbers in oil A. Suleimanov – • Multisensor analysis of amino acids V. E. Tumanov – • How long ago chemometrics was appearent in Russia? D. Kirsanov – Subset Selection Problem Sergei Zhilin – • Determination of Nitromethane in the Air with Piezosensors Array Application Oxana Rodionova – • • Alexander Ryabenko – • Granovsky Y. V. Sergei Kucheryavski – • Comparison of PLS regression and Artificial Neural Network for the processing of the Electronic Tongue data from fermentation growth media monitoring • Andrew Kalach – • Application of OES-AD Software Package for Developing Automated Techniques Alisa Rudnitskaya – • Interactive Series Baseline Correction Algorithm E. V. Shabanova – • Software package for optical emission spectrometry with arc discharge Program complex for simulation of chemical reactions in micellar systems Sadovsky S. V. – Application of two-channel FTIR spectrometer ISD-206 to dairy produce quality control.

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 WSC 1 22 3 4 1 30 WSC 2 13 0 2 3 18 7 WSC 3 21 1 9 5 36 14 WSC 4 42 5 1 6 54 17 WSC 5 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 notso-well known • Exotic Locations – travel • Дружба – All WSC Organizers and Participants and Finally…

Alyona Clara Marks

Спасибо! Thank You!