Use of cluster and principal component analysis in quantitative structure-retention relationship study

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The retention time of 42 barbituric acid derivatives was determined on a porous graphitized carbon (PGC) column using water-acetonitrile mixtures as eluents. Linear correlations were calculated between the logarithm of the capacity factor and the acetonitrile concentration in the eluent. To find the relationship between the retention parameters and physicochemical parameters of barbiturates, principal component analysis followed by two-dimensional nonlinear mapping and cluster analysis was used. Calculations were carried out on both the correlation and the correlation matrices. The retention of barbituric acid derivatives on PGC column does not depend significantly on the hydrophobicity parameters of solutes suggesting that the selectivity of PGC column is different from that of traditional reversed-phase columns, although the eluents are typical reversed-phase eluents. The comparison of the various methods of calculation (using correlation or covariance matrix) indicated that they exert considerable effect on the results and therefore their simultaneous application is highly recommended.

Original languageEnglish
Pages (from-to)481-487
Number of pages7
JournalAnalytica Chimica Acta
Volume348
Issue number1-3
DOIs
Publication statusPublished - Aug 20 1997

Keywords

  • Cluster analysis
  • Correlation and covariance matrix
  • Principal component analysis

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Environmental Chemistry
  • Spectroscopy

Fingerprint Dive into the research topics of 'Use of cluster and principal component analysis in quantitative structure-retention relationship study'. Together they form a unique fingerprint.

  • Cite this