多环芳烃气相色谱保留指数与结构参数的定量关系

摘要

将距离矩阵与邻接矩阵相结合,提出新颖的表征多环芳烃分子支化度的描述子CN和表征多环芳烃分子结构的描述子CT；采用线性回归方法构建100种多环芳烃气相色谱保留指数的定量相关模型.所得模型的非交叉验证系数R=0.997 0,交叉验证相关系数RCV=0.996 7.随机选出70种多环芳烃化合物作为训练集,其余30种作为测试集来验证模型的预测能力和稳健性.研究结果表明:训练集和测试集的复相关系数分别为0.997 2和0.996 8,定量计算结果与实验结果较吻合.%Two novel molecular structure descriptors based on distance matrix and adjacency matrix, named CN and CT were proposed which characterized branch vertex and molecular structural size of polycyclic aromatic hydrocarbons (PAHs), respectively. A quantitative structure-retention relationship (QSRR) model for estimating gas chromatography retention indexes of 100 polycyclic aromatic hydrocarbons was constructed by multiple linear regression (MLR). A satisfactory results were obtained that the correlation coefficients in partial least square and cross validation using leave-one-out (LOO) were 0.997 0 and 0.996 7, respectively. In order to verify the predictability and stability of the model, the samples were divided into 70 training sets and 30 test sets randomly. The results indicate that the correlation coefficients of training set and test set are 0.997 2 and 0.996 8, respectively. The quantitatively calculated results are in agreement with experimental ones basically.