Towards a chromatographic similarity index to establish localised Quantitative Structure-Retention Relationships for retention prediction. III Combination of Tanimoto similarity index, log P , and retention factor ratio to identify optimal analyte training sets for ion chromatography

Retention prediction for unknown compounds based on Quantitative Structure-Retention Relationships (QSRR) can lead to rapid “scoping” method development in chromatography by simplifying the selection of chromatographic parameters. The use of retention factor ratio (or k-ratio) as a chromatographic similarity index can be a potent method to cluster similar compounds into a training set to generate an accurate predictive QSRR model provided that...