Computer-Based Tutorial on Chemometrics

Joseph Dubrovkin, Multidisciplinary, Western Galilee College, Acre, Israel

Significant progress achieved in computer-enhanced chemical analysis is due to the emergence of a new scientific discipline – chemometrics. This is “the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analyzing chemical data” [1].

Chemometrics uses cumbersome mathematical methods based on statistics and on the signal processing theory. Since the literature on the issue was collected from scattered sources (chapters of manuals and books, articles and tutorials) it is very hard to independently study all aspects of chemometrics. Also the sources usually do not contain numerical calculations which can be checked by an analyst - practitioner which has only a very basic knowledge in mathematics and statistics. All estimates are taken "on faith".

This tutorial intends to provide a reader with a comprehensive introduction to chemometrics. In-depth discussion of the issue is illustrated by various examples supplied by a simple program code on Matlab which can be easily modified by a non-professional programmer. The reader who may wish to study a problem further can validate numerical data given in the guide using computer calculations, understand the details of the algorithm and, if necessary, modify corresponding computer program.

Interaction is achieved using the Graphic User Interface which allowed us to display the plots and the numerical simulation data obtained in a wide range of variable model parameters. Manual mode allows the user to obtain detailed numerical data contained in figures and formatting of the presentations using Matlab wizard.

The tutorial is intended for a wide range of readers including practitioners and researchers of industrial and university analytical laboratories as well for students specializing in analytical spectroscopy and chemometrics.

References

1. Guide for Authors, Chemom. Intellig. Lab. Syst. (2009) (www.elsevier.com/locate/chemometrics)

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Short Biography of Presenting Author

Joseph Dubrovkin (1946).

Second degree in Automatics (Aviation Institute, Ufa, Russia, 1968).

Title of Master's Thesis: Differentiation of Slow Changed Signals.

Third Degree in Technical Sciences (Leningrad State University, Russia, 1979). 

Title of Doctoral Thesis: Derivative Spectrophotometry. 

Third Degree (Highest in Russia)  in Physics and Mathematics (Leningrad State University, Russia, 1989). 

Title of Doctoral Thesis: Linear Transform Methods in Computer-Enhanced Spectrometry.

Lecture in Physics , Aviation Institute, Ufa, Russia (1970-1973)

Engineer, Spectroscopic Laboratory, Computer Centre, Chemical Plant, Ufa, Russia (1973-1979)

Lecturer, Senior Lecturer and Associate Professor (physics and mathematics) Pharmaceutical Institute, Pyatigorsk, Russia (1979-1990).

Senior Lecturer (statistics, computer and information sciences). The chief of computer department, the multidisciplinary department of the Western Galilee College under sponsorship of Bar-Ilan University, Israel (2004-2017).

Retiree (from 10.2017).