Cluster analysis for chemists

Abstract

The simplest versions of cluster analysis currently in use are very easy to grasp. Such a straightfoward clustering technique is explained in detail and a sample analysis covering five isomers of an organic compound is presented. Cluster analysis is normally used in conjunction with other techniques of multivariate analysis. Some examples where multivariate analysis has been applied to problem solving in Chemistry are briefly described and for an in-depth discussion of some pitfalls encountered in practical applications the reader is referred to the literature.