Química Nova (Jan 2011)

Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils

  • Hadi Noorizadeh,
  • Abbas Farmany,
  • Mehrab Noorizadeh

DOI
https://doi.org/10.1590/S0100-40422011000800019
Journal volume & issue
Vol. 34, no. 8
pp. 1398 – 1404

Abstract

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Genetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient leave-group-out cross validation (LGO-CV) (Q²) between experimental and predicted RI for training set by GA-PLS and GA-KPLS was 0.940 and 0.963, respectively. This indicates that GA-KPLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.

Keywords