Chemometrics: An overview

Abstract

Chemometrics is broadly defined as the application of mathematical and statistical methods to chemistry. Because the mathematical and statistical aspects of chemistry require measured values, analytical chemists have been at the forefront of the 'chemometric revolution'. Using the analysis of variance as a paradigm, I present an overview of chemometrics as it is practiced today. Receiving special emphasis are: the design of experiments to acquire information from the relevant universe of possible measurements; the establishment of relationships among independent and dependent variables; the importance of minimizing purely experimental uncertainty; sequential simplex optimization; analysis of principal components; and cluster analysis.