Retention prediction of analytes in reversed-phase high-performance liquid chromatography based on molecular structure : V. Cripes (chromatographic retention index prediction expert system)

An expert system for retention prediction in reversed-phase high-performance liquid chromatography has been developed using a commercial expert system shell VP-Expert. The program uses the molecular structure of an analyte to calculate retention indices based on the alkyl aryl ketone scale in differ...

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Bibliographic Details
Published in:Journal of Chromatography A 1989-12, Vol.485, p.325-340
Main Authors: Smith, Roger M., Burr, Christina M.
Format: Article
Language:English
Subjects:
Analytical chemistry
Chemistry
Chromatographic methods and physical methods associated with chromatography
Exact sciences and technology
Other chromatographic methods
Online Access:Get full text
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Summary:An expert system for retention prediction in reversed-phase high-performance liquid chromatography has been developed using a commercial expert system shell VP-Expert. The program uses the molecular structure of an analyte to calculate retention indices based on the alkyl aryl ketone scale in different eluent combinations from empirically derived quadractic expressions for the structure units. The predictions of test compounds usually show a close match with experimental values except for some analytes containing strong intermolecular interactions. The program can also calculate the resolution of paris of analytes.
ISSN:0021-9673
DOI:10.1016/S0021-9673(01)89147-0