, Volume 51, Issue 9–10, pp 595–600 | Cite as

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

  • K. Héberger
  • M. Görgényi
  • M. Sjöström


Partial least squares modeling of latent structures were carried out on a data matrix consisting of Kováts 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-Innovax} 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 aldyhydes 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).

Key Words

Gas chromatography Kováts retention indices Multivariate techniques Quantitative structure retention relationships Ketones 


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Copyright information

© Friedr. Vieweg & Sohn Verlagsgesellschaft mbH 2000

Authors and Affiliations

  • K. Héberger
    • 1
  • M. Görgényi
    • 2
  • M. Sjöström
    • 3
  1. 1.Institute of Chemistry, Chemical Research CenterHungarian Academy of SciencesBudapestHungary
  2. 2.Institute of Physical ChemistryUniversity of SzegedSzegedHungary
  3. 3.Research Group for Chemometrics, Department of Organic ChemistryUmeå UniversityUmeaSweden

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