从分子图论拓扑学角度出发，提出用六元素组成的分子距边矢量VMDE表达上百个多环芳烃化学结构，对100种多环芳烃的毛细管气相色谱保留值进行定量相关性研究，发现存在良好的线性相关关系:IR=a+bVMDE，n=100,r=0.988,其中a,b为回归系数，可用于多环芳烃的色谱保留指数的分子建模与定量预测。
A novel molecular distance-edge vector with 6 parameters wascalculated for 100 polycyclic aromatic hydrocarbons (PAHs) based on the mol ecular interaction theory. It was found that there was a good linear relationsh ip between the molecular distance-edge vector (VMDE) and the gas chromatographic retention index for the 100 PAHs, and the molecular modellin g equation for the quantitative structure-retention relationship(QSRR) can be e xpressed as follows:IR=a+b VMDE, n=100, r=0.988 , where a and b represent regression coefficients. The regressi on results showed that the molecular distance-edge vector is in good agreement with the results of molecular polarizability index to the gas chromatographic re tention index for the polycyclic aromatic hydrocarbons.
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