title: Linear solvation energy relationships as classifier in non-target analysis--an approach for isocratic liquid chromatography.
abstract: Linear solvation energy relationship (LSER) models are developed to characterize various HPLC columns and to predict retention of candidate compounds in non-target analysis of environmental samples. The models can be applied as classifier to exclude potential candidate structures with the same empirical formula. The application of the classifier was tested for a set of 19 isomers with empirical formula C12H10O2. The performance of the classifier was also demonstrated for a validation set of seven structural diverse compounds, where all potential candidates for the corresponding empirical formulas were included in the studies. Herein, the standard deviation of all compound descriptors of the respective candidate compounds was used as indication for potential exclusions on a certain column.
authors.affiliation: UFZ Department of Effect-directed Analysis, Helmholtz Centre for Environmental Research, Permoserstr. 15, 04318 Leipzig, Germany; Institute for Prevention and Occupational Medicine (IPA) of the German Social Accident Insurance, Institute of the Ruhr-Universität Bochum, Bürkle-de-la-Camp Platz 1, 44789 Bochum, Germany. Electronic address: ulrich@ipa-dguv.de.
authors.forename: Nadin
authors.initials: N
authors.lastname: Ulrich
authors.affiliation: UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstr. 15, 04318 Leipzig, Germany.
authors.forename: Jana
authors.initials: J
authors.lastname: Mühlenberg
authors.affiliation: UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstr. 15, 04318 Leipzig, Germany; Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Str. 29, 09596 Freiberg, Germany.
authors.forename: Gerrit
authors.initials: G
authors.lastname: Schüürmann
authors.affiliation: UFZ Department of Effect-directed Analysis, Helmholtz Centre for Environmental Research, Permoserstr. 15, 04318 Leipzig, Germany.
authors.forename: Werner
authors.initials: W
authors.lastname: Brack
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D007536:Isomerism; D016014:Linear Models; D013058:Mass Spectrometry
keywords: Classifier; Effect-directed analysis (EDA); Linear solvation energy relationship (LSER); Non-target analysis; Unknown identification