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  • Title: Theoretical analysis of the retention behavior of alcohols in gas chromatography.
    Author: Song Y, Zhou J, Zi S, Xie J, Ye Y.
    Journal: Bioorg Med Chem; 2005 May 02; 13(9):3169-73. PubMed ID: 15809152.
    Abstract:
    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.
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