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

By Hadi Noorizadeh, Abbas Farmany and Mehrab Noorizadeh

Abstract

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

Topics: essential oils, gas chromatography-mass spectrometry, QSRR, Chemistry, QD1-999, Science, Q
Publisher: Sociedade Brasileira de Química
Year: 2011
DOI identifier: 10.1590/S0100-40422011000800019
OAI identifier: oai:doaj.org/article:33d7849698ac45d9ab468377350b63dd
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