Test analytes for studies of the molecular mechanism of chromatographic separations by quantitative structure-retention relationships

Citation
Ma. Al-haj et al., Test analytes for studies of the molecular mechanism of chromatographic separations by quantitative structure-retention relationships, ANALYT CHEM, 71(15), 1999, pp. 2976-2985
Citations number
35
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry & Analysis","Spectroscopy /Instrumentation/Analytical Sciences
Journal title
ANALYTICAL CHEMISTRY
ISSN journal
0003-2700 → ACNP
Volume
71
Issue
15
Year of publication
1999
Pages
2976 - 2985
Database
ISI
SICI code
0003-2700(19990801)71:15<2976:TAFSOT>2.0.ZU;2-8
Abstract
Three model series of nonionized in water analytes are proposed for objecti ve interlaboratory comparisons of effects on chromatographic separations of the stationary and the mobile phases by means of the analysis of quantitat ive structure-retention relationships (QSRR), Each series was designed spec ifically for a given general QSRR model by selecting the analytes whose pro perties were well reflected by the respective structural descriptors. Rules of a meaningful chemometric analysis were observed, and the structural inf ormation content was compromised with the length of analyte series. Three Q SRR models were verified and are recommended for studies of molecular mecha nism of chromatographic retention: the reduced linear solvation energy rela tionship-based model of Abraham, a model employing structural descriptors f rom molecular modeling, and a model correlating retention to the 1-octanol- water partition coefficient, log P. All the models were demonstrated to pro tide reliable QSRR equations for five sets of diverse retention data. These equations discriminate quantitatively individual chromatographic systems a nd are interpretable in straight forward chemical categories. In view of QS RR analysis, the retention processes clearly emerge as the net effects of f undamental intermolecular interactions involving the analyte and the compon ents of chromatographic systems.