An approach to discriminating 25 commercial chiral stationary phases from structural data sets extracted from a molecular database

Abstract

We have developed a comprehensive molecular database (CHIRBASE) which contains today the results of 35,000 chiral separations by liquid chromatography, 2-D Structural searches have been used to determine at which frequency a molecular characteristic is present in a population of compounds separated on a given chiral stationary phase. To simplify the screening, we have searched 15 empirical molecular descriptors in a selection of 5000 solutes separated on 25 stationary phases. A correspondence analysis was then performed on this set of data (graphical representation of CSPs and descriptors). We then attempt to classify the behaviour of chromatographic systems with the help of hierarchical ascending classification.