title: Prediction of gas chromatographic retention indices as classifier in non-target analysis of environmental samples.
abstract: Kováts and Lee retention indices were predicted by the help of experimental and calculated boiling points and also by linear solvation energy relationship (LSER) models. The developed approaches should be applied as classifiers in non-target analysis of environmental samples to identify contaminants. To demonstrate the application as a classifier, an example of 14 isomers with empirical formula C12H10O2 was selected. Furthermore, seven compounds with different molecular composition were used to illustrate the application in non-target analysis, where progressive candidate exclusion is performed. The models help to reduce the number of potential candidates, and seem to be a useful addition to already existing classifiers.
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: D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D006358:Hot Temperature; D007536:Isomerism; D016014:Linear Models; D008956:Models, Chemical; D009930:Organic Chemicals / Q000032:analysis*; D012997:Solvents; D044366:Transition Temperature
chemical_list: D009930:Organic Chemicals; D012997:Solvents