Prediction of Linear Retention Index of Teucrium chamaedrys Volatiles in GC×GC-TOF/MS by Linear Model

Genetic algorithm and partial least square (GA-PLS) technique was used to investigate the correlation between linear retention index (LRI) for Teucrium chamaedrys volatiles which were obtained by direct thermal desorption (DTD) technique with comprehensive two-dimensional (2D) gas chromatography-time-of-flight mass spectrometry (GC×GC-TOF/MS). The applied internal (leave-group-out cross validation (LGO-CV)) and external (test set) validation methods were used for the predictive power of model. The results indicate that GA-PLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.