Theoretical analysis of the retention behavior of alcohols in gas chromatography Original Research Article

Quantitative structure–retention relationship (QSRR) models for the chromatographic (GC) retention times of alcohols on Superox 20M-diglycerol polarity stationary phase have been developed. Semi-empirical quantum chemical method (AM1) in MOPAC and Hartree–Fock (HF) method in Gaussian 98 implemented were employed to calculate a set of molecular descriptors of alcohols and ethyl acetate. Using multiple linear regression (MLR), we obtained the empirical functions with high correlation coefficient between retention times and quantum-chemical descriptors. The retention mechanism of alcohols of separation operating in the gas chromatogram was discussed. The results indicated that the QSRR models proposed were satisfactory.