Publication Details

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Title (Primary) Prediction of gas chromatographic retention indices as classifier in non-target analysis of environmental samples
Author Ulrich, N.; Schüürmann, G.; Brack, W.;
Journal Journal of Chromatography A
Year 2013
Department OEC; WANA;
Volume 1285
Language englisch;
POF III (all) T42;
Keywords Retention index (RI); Linear solvation energy relationship (LSER); Non-target analysis; Classifier; Gas chromatography (GC); Effect-directed analysis (EDA)
UFZ wide themes RU3;
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.


ID 13680
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=13680
Ulrich, N., Schüürmann, G., Brack, W. (2013):
Prediction of gas chromatographic retention indices as classifier in non-target analysis of environmental samples
J. Chromatogr. A 1285 , 139 - 147