Linear Solvation Energy Relationships as classifiers in non-target analysis—A capillary liquid chromatography approach

For the identification of unknowns in environmental samples, Linear Solvation Energy Relationships (LSERs) are applied as classifiers for exclusion of candidate compounds with equal exact mass. By prediction of the Chromatographic Hydrophobicity Index (CHI) from retention time of the unknown compound on a gradient system using a C18 column and the description of interactions by LSER descriptors, an exclusion of isomers, with different retention behaviour and interaction terms is possible. The example of several isomers, with the empirical formula C12H10O2, demonstrates the application as classifier and indicates limits of this prognosis.

► Non-target analysis of environmental samples in effect-directed analysis.
► LSER models as classifiers for exclusion of candidate compounds with same molecular mass.
► Prediction of Chromatographic Hydrophobicity Index (CHI).
► Exclusion by comparison of measured and predicted values.