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 C 12H 10O 2, demonstrates the application as classifier and indicates limits of this prognosis.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
