[黄可龙; 戴益民] School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
[Zeng, Ju-Lan; 李浔; 曹忠; 戴益民] School of Chemistry and Biological Engineering, Changsha University of Science and Technology, Changsha 410004, China
[Zeng, Ju-Lan; 李浔; 曹忠; 戴益民] Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, Changsha University of Science and Technology, Changsha 410004, China
通讯机构：
School of Chemistry and Chemical Engineering, Central South University, China
Two novel molecular structure descriptors based on distance matrix and adjacency matrix, named C N and C T 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 0.99...
