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

Ann Detroyer, Vera Schoonjans, Frederik Questier, Yvan Vander Heyden, Andras Borosy, Qian Guo, Desire Massart

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

A chemometric study has been conducted on a published data set consisting of the retention times of 83 substances, from five pharmacological families, on eight HPLC systems. Principal component analysis, clustering and sequential projection pursuit were applied. In this way it was investigated to what 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.
Original languageEnglish
Pages (from-to)23-36
JournalJournal of Chromatography A
Volume897
Publication statusPublished - 2000

Bibliographical note

J. Chromatography A, 897, 23-36

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