Towards a chromatographic similarity index to establish localised quantitative structure-retention relationships for retention prediction. II Use of Tanimoto similarity index in ion chromatography

摘要

Highlights?Role of structural similarity in QSRR modeling in ion chromatography is investigated.?QSRR models are generated using similar neighbours to the target ion based on Tanimoto similarity threshold values.?Theaandbvalues in the linear solvent strength model in ion chromatography are predicted using QSRR models.?Retention time predictions of unknown small anions and larger cations are enabled, using predictedaandbvalues.AbstractQuantitative Structure-Retention Relationships (QSRR) are used to predict retention times of compounds based only on their chemical structures encoded by molecular descriptors. The main concern in QSRR modelling is to build models with high predictive power, allowing reliable retention prediction for the unknown compounds across the chromatographic space. With the aim of enhancing