新型原子类型拓扑指数模拟含氧化合物气相色谱保留指数

Quantitative structure-retention relationship (QSRR) model for the estimation of retention indices (RIs)of 39 oxygen-containing compounds containing ketones and esters was established by our newly introduced distance-based atom-type indices DAI. The useful application of the novel DAI indices has been demonstrated by developing accurate predictive equations for gas chromatographic retention indices. The statistical results of the multiple linear regression for the final model are r=0.9973 and s=8.23. Furthermore, an external test set of 10 oxo-containing compounds can be accurately predicted with the final equation giving the following statistical results: r pred=0.9966 and s pred=8.56.     

新型原子类型拓扑指数模拟含氧化合物气相色谱保留指数

在分子拓扑图顶点原子距离矩阵的基础上构造了一种新的原子类型的拓扑指数DAI,并用于39个含氧化合物酮和酯气相色谱保留指数的QSRR研究．研究结果表明,新拓扑指数与研究化合物的保留指数产生了较好的相关性,模型的相关系数为0．9973,标准误差为8．23．此外,该模型还用于预测10个外部检验样本,并且得到了较好的结果,体现了良好的预测性．