Retention prediction of analytes in reversed-phase high-performance liquid chromatography based on molecular structure : I. Monosubstituted aromatic compounds

A system has been developed to predict retentions in reversed-phase high-performance liquid chromatography based on the molecular structure of the analyte. The retentions are calculated as retention indices, on the alkyl aryl ketone scale, by the summation of a value for a parent compound, increment...

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Bibliographic Details
Published in:Journal of Chromatography A 1989, Vol.475 (2), p.57-74
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:A system has been developed to predict retentions in reversed-phase high-performance liquid chromatography based on the molecular structure of the analyte. The retentions are calculated as retention indices, on the alkyl aryl ketone scale, by the summation of a value for a parent compound, increments for the individual substituents and contributions for interactions between the substituents. In this paper the coefficients of the quadratic equations are reported, which define the increments for a range of 17 substituents on an aromatic ring over the cluent ranges 40–80% methanol in buffer and 30–80% acetonitrile in buffer.
ISSN:0021-9673
DOI:10.1016/S0021-9673(01)89663-1