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色谱  2011 

Quantitative structure-gas chromatographic retention relationship of polycyclic aromatic sulfur heterocycles using molecular electronegativity-distance vector
多环芳香硫化合物的定量结构-气相色谱保留指数关系

Keywords: gas chromatographic retention index,quantitative structure-retention relationship (QSRR),molecular electronegativity-distance vector,polycyclic aromatic sulfur heterocycles
气相色谱保留指数
,定量结构-保留指数关系,分子电性距离矢量,多环芳香硫化合物

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Abstract:

The chemical structures of 114 polycyclic aromatic sulfur heterocycles (PASHs) have been studied by molecular electronegativity-distance vector (MEDV). The linear relationships between gas chromatographic retention index and the MEDV have been established by a multiple linear regression (MLR) model. The results of variable selection by stepwise multiple regression (SMR) and the powerful predictive abilities of the optimization model appraised by leave-one-out cross-validation showed that the optimization model with the correlation coefficient (R) of 0.9947 and the cross-validated correlation coefficient (RCV) of 0.9940 possessed the best statistical quality. Furthermore, when the 114 PASHs compounds were divided into calibration and test sets in the ratio of 2:1, the statistical analysis showed our models possesses almost equal statistical quality, the very similar regression coefficients and the good robustness. The quantitative structure-retention relationship (QSRR) model established may provide a convenient and powerful method for predicting the gas chromatographic retention of PASHs.

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