This book presents an update on the basics, trends and achievements of chemometric methodology required to study the relation between the chemical structure of solutes and their retention in various chromatographic systems. The author critically analyzes hundreds of relevant papers published during the past two decades. In this period, chemometrics has evolved into an established research and practice area of interest to scientists ranging from chromatographers to environmental and medicinal chemists. Although emphasis is placed on the more recent findings, readers will also find the basic theories required to solve specific problems. It should prove advantageous for contemporary chemists and related scientists if they switch from thermodynamics - in practice often inappropriate - to a statistically based (and limited) chemometric approach.
Table of Contents
Advantages of the chemometric approach; the classical Giddings thermodynamic analysis of separation; characteristics of intermolecular interaction during chromatographic processes; quantitative descriptors of the structure of solutes; chromatographic retention parameters; applied chemometric methods for data analysis; regression equation; applications of the combined chromatographic-chemometric approach to modelling of pharmacological activity by xenobiotics.
Roman Kaliszan, Medical University of Gdandsk, Poland.