Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1202058 | Journal of Chromatography A | 2012 | 9 Pages |
Abstract
⺠Retention prediction by LSER models on 10 GC columns and 4 temperatures. ⺠Comparison of prediction performance with calculated and experimental descriptors. ⺠Demonstration of application as classifier in non-target analysis with set of isomers. ⺠Validation for candidate compounds with different molecular composition. ⺠Column selection for compound classes to optimize candidate exclusions.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Nadin Ulrich, Jana Mühlenberg, Heiko Retzbach, Gerrit Schüürmann, Werner Brack,