APPLICATION OF GA-PLS AND GA-KPLS CALCULATIONS FOR THE PREDICTION OF THE RETENTION INDICES OF ESSENTIAL OILS

作者：Noorizadeh Hadi^*; Farmany Abbas; Noorizadeh Mehrab

来源：Quimica Nova, 2011, 34(8): 1398-1404.

• essential oils
• gas chromatography-mass spectrometry
• QSRR

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) (Q(2)) 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.

• 出版日期2011