Exploratory chemometric analysis of the classification of pharmaceutical substances based on chromatographic data

A chemometric study has been conducted on a published data set consisting o f the retention times of 83 substances, from five pharmacological families, on eight HPLC systems. Principal component analysis, clustering and sequen tial projection pursuit were applied. In this way it was investigated to wh at extent the combination of chromatography and chemometrics allows one to make conclusions about pharmacological activities of (candidate) drugs and what the contribution is of the different HPLC systems considered. (C) 2000 Elsevier Science BN. All rights reserved.