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根据分子中基团的特性和连接性,提出了一种新的基团染色指数mG及其倒指数.研究了多环芳烃气相色谱保留指数RI 与基团染色指数之间的定量关系,通过逐步回归分析,以94种多环芳烃化合物的RI实验值为基础,建立了根据基团染色指数估算RI的定量模型,属于优级模型。该方法既考虑了分子中基团的特性,又考虑了其连接性。对94种多环芳烃气相色谱保留指数的计算结果表明,估算值与实验值的一致性令人满意,平均相对误差为1.81%。与其它拓扑指数相比,该指数结构选择性和相关性好。
According to the characteristics and connectivity of the groups in the molecule, a new group dyeing index (mG) and its inverse index were proposed.The quantitative relationship between the retention index (RI) and the group dyeing index of polycyclic aromatic hydrocarbons (PAHs) Regression analysis, based on the RI values of 94 PAHs, established a quantitative model to estimate RI based on the group dyeing index, which belongs to the superior model. The method not only considers the characteristics of the groups in the molecule, but also considers its connectivity. The calculation of GC retention indices of 94 PAHs showed that the agreement between the estimated and experimental values was satisfactory with an average relative error of 1.81%. Compared with other topological indices, the index has good structure selectivity and correlation.