WSC-3 Proceedings

**Progress in Chemometrics Research**

**PREFACE**

- Chemometrics is what chemometricians do.

- Chemometricians are people who drink beerand steal ideas from statisticians.These jocular definitions belong to Swedish scientist Swante Wold, who (together with Bruce Kowalski) introduced the term chemometrics in the early 1970s.

Chemometrics is a new science that has no strict definition. The more official definition (by Massart) says that - Chemometrics is the chemical discipline that uses mathematical, statistical and other methods employing formal logic -

to design or select optimal measurement procedures and experiments, and

to provide maximum relevant chemical information by analyzing chemical data.

However this definition is as ambiguous as the definition of geometry as the geodetic discipline that uses mathematical methods to measure distances and squares on earth. Being conceived as a branch of analytical chemistry, chemometrics now is a general approach. It extracts relevant information out of measured data, regardless of their origin: chemical, physical, biological, and etc. Chemometrics has been applied in different areas, and most successfully in multivariate calibration, pattern recognition, classification and discriminant analysis, multivariate modeling, and monitoring of processes. The main chemometric principle is a concept of hidden data structures that can be found using methods of multivariate data analysis. These are the well-known statistic tools such as partial least squares (PLS), soft independent modeling of class analogy (SIMCA), principal-component regression (PCR), wavelet analysis, and many others. Current activities of chemometricians fall into two main two categories: (1) development of new methods for manipulating multivariate data and (2) new applications of the known chemometric techniques in different areas such as environment control, food industry, agriculture, medicine, and engineering.

Participants of WSC-3

In this book we collected papers of scientists, who participated in the Third Winter School (now, Symposium) on Chemometrics (WSC-3) held in Russia, in Pushkinskie Gory village (near Pskov city), 2004. The conference is a regular event in the DRUSHBAMETRICS ("friendship-metrics") project, established in 1999 by the Danish scientist Kim H. Esbensen and his Russian colleagues Oxana Rodionova and Alexey Pomerantsev. The overall objective of DRUSHBAMETRICS is to provide young (and young-at-heart) scientists and specialists an opportunity to get acquainted with chemometric multivariate data analysis. An equally important goal is to facilitate international networking with colleagues from abroad. WSC has become a place mainly for presenting new ideas and fruitful discussions in a friendly informal atmosphere.

Scientists from Austria, Belarus, Canada, Denmark, Finland, Iran, Norway, Sweden, and Russia presented their work for this book. Among them there are the world famous specialists such as Rolf Ergon (Norway), Paul Geladi (Sweden), Kim Esbensen (Denmark), Kurt Varmuza (Austria), as well as the young researchers who make the first steps in chemometrics. We hope that this collection will open a series of the DRUSHBAMETRICS books dedicated to chemometrics and its applications.

Alexey L. Pomerantsev

Semenov Institute of Chemical Physics

Moscow, Russia

*Last modification: 06.01.13
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