Hu Rong-Jing, Liu Huan-Xiang, Zhang Rui-Sheng, Xue Chun-Xia, Yao Xiao-Jun, Liu Man-Cang, Hu Zhi-De, Fan Bo-Tao
Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
Talanta. 2005 Nov 15;68(1):31-9. doi: 10.1016/j.talanta.2005.04.034. Epub 2005 May 31.
Gas chromatographic retention indices of nitrogen-containing polycyclic aromatic compounds (N-PACs) have been predicted by quantitative structure-property relationship (QSPR) analysis based on heuristic method (HM) implemented in CODESSA. In order to indicate the influence of different molecular descriptors on retention indices and well understand the important structural factors affecting the experimental values, three multivariable linear models derived from three groups of different molecular descriptors were built. Moreover, each molecular descriptor in these models was discussed to well understand the relationship between molecular structures and their retention indices. The proposed models gave the following results: the square of correlation coefficient, R(2), for the models with one, two and three molecular descriptors was 0.9571, 0.9776 and 0.9846, respectively.
基于CODESSA中实现的启发式方法（HM），通过定量结构-性质关系（QSPR）分析预测了含氮多环芳烃（N-PACs）的气相色谱保留指数。为了表明不同分子描述符对保留指数的影响，并深入了解影响实验值的重要结构因素，构建了由三组不同分子描述符导出的三个多变量线性模型。此外，还对这些模型中的每个分子描述符进行了讨论，以深入了解分子结构与其保留指数之间的关系。所提出的模型给出了以下结果：具有一个、两个和三个分子描述符的模型的相关系数平方R²分别为0.9571、0.9776和0.9846。
