Exploratory data analysis as a tool for similarity assessment and clustering of chiral polysaccharide-based systems used to separate pharmaceuticals in supercritical fluid chromatography☆

摘要: In the search for appropriate chromatographic conditions to separate enantiomers, screening strategies are often applied because achieving chiral separations is tedious. These screenings aim find relatively fast suitable separation conditions. However, definition of these mostly relies on years expertise or labour- and time-intensive investigation a broad range stationary- mobile phases. A large amount data generated using either approach. this study, obtained investigated in systematic manner (dis)similar systems searched for. For case 48 were characterized by enantioresolutions 29 racemates. Exploratory analysis was performed means projection pursuit, revealing different enantioselective patterns systems. To quantify (dis)similarity, correlation coefficients Euclidean distances calculated. results visualized colour maps allow investigating degree (dis)similarity between proved be helpful tool selection dissimilar/orthogonal Hierarchical-cluster-analysis dendrograms constructed next evaluate clustering similar systems, i.e. with an equivalent enantioselectivity. Screening sequences extracted compared initial, defined direct interpretation. final section, dissimilar done Kennard Stone algorithm. The selected techniques did not necessarily perform better than Nevertheless, high cumulative success rates achieved combinations, due enantioselectivity, individual complementarity selectors.