The evolution of chemometrics

Abstract

Chemometrics is the application of statistical and mathematical methods to chemical problems to permit maximal collection and extraction of useful information. The development of advanced chemical instruments and processes has led to a need for advanced methods to design experiments, calibrate instruments, and analyze the resulting data. For many years, there was the prevailing view that if one needed fancy data analyses, then the experiment was not planned correctly, but now it is recognized that most systems are multivariate in nature and univariate approaches are unlikely to result in optimum solutions. At the same time, instruments have evolved in complexity, computational capability has similarly advanced so that it has been possible to develop and employ increasing complex and computationally intensive methods. In this paper, the development of chemometrics as a subfield of chemistry and particularly analytical chemistry will be presented with a view of the current state-of-the-art and the prospects for the future will be presented. © 2003 Published by Elsevier B.V.