title: Linear Solvation Energy Relationships as classifiers in non-target analysis--a capillary liquid chromatography approach.
abstract: 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.
authors.affiliation: UFZ Department of Effect-directed Analysis, Helmholtz Centre for Environmental Research, Permoserstr. 15, 04318 Leipzig, Germany. Nadin.Ulrich@ufz.de
authors.forename: Nadin
authors.initials: N
authors.lastname: Ulrich
authors.forename: Gerrit
authors.initials: G
authors.lastname: Schüürmann
authors.forename: Werner
authors.initials: W
authors.lastname: Brack
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods*; D057927:Hydrophobic and Hydrophilic Interactions; D007536:Isomerism; D013058:Mass Spectrometry; D008956:Models, Chemical; D009281:Naphthalenes; D010636:Phenols; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D009281:Naphthalenes; D010636:Phenols