Study on chromatographic separation and quantitative structure-retention relationship of 37 fatty acid methyl esters

Separation condition of the common 37 fatty acid methyl esters was researched in Rtx-wax quartz capillary chromatographic column by using gas chromatography-hydrogen flame ionization detector (GC-FID) .Meanwhile, the Steric and Electronic Descriptors (SEDs) were used to characterize molecular structures of fatty acid methyl esters, and then the model of quantitative structure retention relationship (QSRR) for above-mentioned 37 compounds was established through multiple linear regression (MLR) .And the estimated stability and generalized ability of the model were strictly analyzed by both internal and external validation.The correlation coefficient (R) , leave-one-out (LOO) cross validation (CV) and Q2 ext for the established model were 0.9990, 0.9951 and 0.9995, respectively.Results indicated that this model was good for stability and predictability.The proposed model could provide a new approach to separation, detection and structure characterization of fatty acids.