Linear solvation energy relationships as classifiers in non-target analysis - A gas chromatographic approach

► Retention prediction by LSER models on 10 GC columns and 4 temperatures. ► Comparison of prediction performance with calculated and experimental descriptors. ► Demonstration of application as classifier in non-target analysis with set of isomers. ► Validation for candidate compounds with different molecular composition. ► Column selection for compound classes to optimize candidate exclusions.