Molecular modeling and prediction accuracy in Quantitative Structure-Retention Relationship calculations for chromatography

Quantitative Structure-Retention Relationship (QSRR) methodology is a useful tool in chromatography of all kinds, allowing the prediction of analyte retention time and providing insight into the mechanisms of separation. The prediction of retention is useful in reducing method development time and identifying analytes in Non-Targeted Analysis. The varying methods used for geometry optimization, descriptor calculation, feature selection, and...