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Title (Primary) Linear solvation energy relationships as classifiers in non-target analysis - a capillary liquid chromatography approach
Author Ulrich, N.; Schüürmann, G.; Brack, W.;
Journal Journal of Chromatography A
Year 2011
Department OEC; WANA;
Volume 1218
Issue 45
Language englisch;
Keywords Linear Solvation Energy Relationship (LSER); Chromatographic Hydrophobicity Index (CHI); Non-target analysis; Effect-directed analysis (EDA); Identification of unknowns
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.
ID 11619
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=11619
Ulrich, N., Schüürmann, G., Brack, W. (2011):
Linear solvation energy relationships as classifiers in non-target analysis - a capillary liquid chromatography approach
J. Chromatogr. A 1218 (45), 8192 - 8196