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

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 ga...

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Bibliographic Details
Published in:Química Nova 2011, Vol.34 (8), p.1398-1404
Main Authors: Noorizadeh, Hadi, Farmany, Abbas, Noorizadeh, Mehrab
Format: Article
Language:English
Subjects:
CHEMISTRY, MULTIDISCIPLINARY
essential oils
gas chromatography-mass spectrometry
QSRR
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Summary: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.
ISSN:0100-4042
1678-7064
DOI:10.1590/S0100-40422011000800019