【摘 要】
：
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
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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.
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