Partial least squares modeling of retention data of oxo compounds in gas chromatography

K. Heberger, M. Görgényi, M. Sjöström

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Partial least squares modeling of latent structures were carried out on a data matrix consisting of Kovats retention indices of 35 aliphatic ketones and aldehydes and their physical characteristics. The retention indices were determined on capillary columns with 4 different stationary phases, namely bonded methyl- {HP-1}, methyl-phenyl- {HP-50}, and trifluoropropyl-methyl siloxane {DB-210}, as well as polyethylene glycol {HP-Innowax} at four different temperatures. It was found that ketones and aldehydes cannot be classified on the basis of retention data solely, whereas the physical characteristics (boiling point, molar volume, molecular mass, molar refraction, octanol-water partition coefficient) contain the necessary information for differentiation of the two classes of compounds. The retention index of but-2-enal does not fit into the general trend of aliphatic aldehydes and ketones. A predictive PLS model was built to estimate retention data of oxo compounds at different temperatures and various stationary phases of different polarity. Cross-validation suggests a good reliability of the results. Characteristic plots (PLS weights, scores) show the similar retention behavior of oxo compounds (Figures 3 and 4).

Original languageEnglish
Pages (from-to)595-600
Number of pages6
JournalChromatographia
Volume51
Issue number9-10
Publication statusPublished - 2000

Fingerprint

Ketones
Least-Squares Analysis
Aldehydes
Gas chromatography
Gas Chromatography
Siloxanes
Octanols
Temperature
Boiling point
Molecular mass
Refraction
Reproducibility of Results
Density (specific gravity)
Weights and Measures
Water

Keywords

  • Gas chromatography
  • Ketones
  • Kovats retention indices
  • Multivariate techniques
  • Quantitative structure retention relationships

ASJC Scopus subject areas

  • Clinical Biochemistry
  • Analytical Chemistry

Cite this

Partial least squares modeling of retention data of oxo compounds in gas chromatography. / Heberger, K.; Görgényi, M.; Sjöström, M.

In: Chromatographia, Vol. 51, No. 9-10, 2000, p. 595-600.

Research output: Contribution to journalArticle

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