Third Winter School on Chemometrics

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WSC-4
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As a part of the continuing international Drushbametrics (friendship-metrics) program, the Third Winter School on Chemometrics took place in Pushkinskie Gory (Pushkin's Hills), Russia, February 16-20, 2004. The aim of these get-togethers is to provide an opportunity for young scientists to make their first steps in chemometrics, as well as to meet leading scientist in this field.

Pushkinskie Gory (PushGory for short), which is approximately 400 km south of St. Petersburg near the Estonian and Latvian borders, is named for the great Russian poet, Alexander Pushkin. The beautiful landscape and historical places inspired all of the participants. Meals and lodging for the participants were provided at the appropriately named Hotel Drushba, while the conference itself took place at the Pushkin Center. Both facilities were excellent.

The intensive scientific program of WSC-3 included eight invited lectures, thirteen oral presentations and eighteen poster contributions. Over forty scientists from Russia, Denmark, Sweden, Finland, Austria, USA, UK, Iran, Norway, Belorussia, and Belgium attended the school this year.

The opening lecture and the closing remarks were given by professor Kim H. Esbensen of Aalborg University Esbjerg, Denmark, who along with Drs. Oxana Rodionova and Alexey Pomerantsev of the Russian Academy of Sciences, founded the Drushbametrics program. The invited lectures demonstrated the broad applications of multivariate methods.

Invited lectures included

Kim Esbensen
Reliable sampling, - chemical analysis and - chemometric data analysis
Tormod Naes
Measuring, monitoring and optimising food processes ( presentation)
Oxana Rodionova
Introduction to Simple Interval calculation (SIC) method and its application for representative subset selection ( presentation)
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( presentation)

Each session included one invited lecture and one or two contributed talks. All presentations were followed by spirited discussions. Posters were discussed during coffee breaks, as well as during the formal poster session on Thursday.

Oral contributions included

Rolf Ergon
Informative score-loading biplot for monitoring of process with two response variables
Andrey Bogomolov
Software for interactive curve resolution using SIMPLISMA ( presentation)
Igor Aristov
The "Electronic nose": a multivariate approach ( presentation)
Alisa Rudnitskaya
Application of chemometrics for data processing of the electronic tongue ( presentation)
Juan A. Fernandez Pierna
Hyperspectral infrared technique: the use of Support Vector Machines (SVM) in large data sets
Sergei Kucheryavski
The analysis of fracture surfaces of porous metal materials using AMT and fractal geometry methods ( presentation)
Alexander Bondarenko
Inverse problem in potentiodynamic electrochemical impedance spectroscopy ( presentation)
Rustem Sunyaev
Chemometric analysis of benzine
Leon Rusinov
Adaptation of calibration models while transferring within series of IR-spectrometers
Elena Sulima
Features of practical realization of transferring of calibration models from a master - device on working NIR - analyzers, for the base wheat indexes analysis
Jaap van der Weerd
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

Poster contributions included

Lars Petersen
Critical survey of mass reduction devices in practical sampling (industry and laboratory) ( poster)
Casper K. Dahl
Image analytical sampling - prospects and limitations ( poster)
Natalya Petrova
Peculiarities of rubber-oil interaction under the conditions of cold climate( poster)
Andriy Kupyna
Acoustic Chemometrics for determination of skim milk in water - preliminary results ( poster)
Christopher A. Marks
Chemometric investigation of polarization curves: further adventures ( poster)
Rimma Safieva
Chemometric analysis of oils
Yevgeny Slyusarenko
System analysis and chemometrics of modern problems in common chemistry
Vladimir Zernov
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 Belitskaja
Multivariate methods for data processing in organic geochemistry
Elena Shabanova
Range of relative bias as a criterion of calibration quality
Modeling of data structure for multivariate calibration in atomic emission spectrometry
Yury P. Turov
Adaptive mathematical models of composition in analytical chemistry and earth sciences
Alexey Semenchenko
Explanatory data analyses of fish-breeding in Siberian lakes. First forays

Of great importance to the success of the Drushbametrics program is the time scheduled for informal discussions between leaders in chemometrics and their young colleagues. Most participants reached PushGory courtesy of a special bus arranged by the organizers. In addition to providing an excellent opportunity for visitors to see more of Russia, these six-hour trips to and from St. Petersburg allowed for many such interactions. Also part of the program is the now famous bar, "Scores & Loadings" that operates each night during the conference. Discussions of chemometrics, Pushkin, Russian food, politics, music, and general scientific networking continued late into the evenings.

Chemometrics was not the only subject covered during the week. About half a day was devoted to people and historical places connected to Alexander Pushkin. The participants visited the estate of Pushkin's African great grandfather, who served Tsar Peter the Great, and other Pushkin family places, as well as a monastery where the poet spent time in exile and is now buried. New to this year's winter school was an accompanying person's program. A separate trip to the historical cities of Pskov and Isborsk was available to them, in addition to the excursions enjoyed by all.

Many of the attendees spent the weekend following the conference in St Petersburg, the cultural capital of Russia. Events included a tour and dinner at the Dom Uchenyh (House of Scientists), visits to the Heremitage and Winter Palace, to the Mariinsky Ballet, and to the Mendeleyev Museum at the University of St. Petersburg.

The organizing committee is grateful for sponsoring for sponsoring and financial support, which included the following:

WSC-4
The next Drushbametrics event, to be named the 4th Winter Symposium on Chemometrics, will take place in or very near Moscow during February 2004. As usual, the organizers plan a balanced formal and informal scientific program in addition to cultural and social activities. All young and young-at-heart chemometricians are invited to a truly unusual and very fruitful experience.
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Last update 10.03.04