Use of Principal Component Analysis To Study the Importance of Solute “Polarizability Corrections” in Linear Solvation Energy Relationships

Gas chromatography retention data for 52 solutes on 7 stationary phases were examined by principal component analysis. Without relying on a priori knowledge of solvation parameters and regression analysis, we are able to study the applicability of Kamlet−Taft linear solvation energy relationships an...

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Bibliographic Details
Published in:Analytical chemistry (Washington) 1998-11, Vol.70 (22), p.4793-4799
Main Authors: Weckwerth, Jeff D, Carr, Peter W
Format: Article
Language:English
Subjects:
Analytical chemistry
Chemistry
Chromatographic methods and physical methods associated with chromatography
Exact sciences and technology
Gas chromatographic methods
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Summary:Gas chromatography retention data for 52 solutes on 7 stationary phases were examined by principal component analysis. Without relying on a priori knowledge of solvation parameters and regression analysis, we are able to study the applicability of Kamlet−Taft linear solvation energy relationships and provide independent insight into the most appropriate models. The abstract factors calculated by principal component analysis are correlated with known solute parameters. We compare regression equations, focusing particularly on the need for some type of “polarizability correction factor”, such as Abraham's R 2 or Kamlet's δ2. The results show that some type of “polarizability correction” is required and that the continuous R 2 parameter is more applicable than δ2.
ISSN:0003-2700
1520-6882
DOI:10.1021/ac971371+