摘要
按碳原子的键合特性对其进行分类 ,定义并计算了多环芳烃的分子距边矢量 (VMDE)。在此基础上对 94种多环芳烃的气相色谱保留指数 (RI)进行定量相关性研究 ,发现色谱保留指数与分子距边矢量之间存在良好的线性关系 ,RI=a +bVMDE ,n =94,相关系数r=0 .9946,均方根误差RMS =8.1 5。同时 ,还进行了留一法交互检验结果为r=0 .992 8,RMS=9.3 5。表明了新分子距边矢量的合理性和有效性 ,可成功地用于多环芳烃气相色谱保留指数的估计与预测 ,有望在定量构效关系研究中获得广泛的运用。
Based on bond conjugating relationship between two atoms, the carbon atoms are classified in four types in all polycyclic aromatic hydrocarbons (PAHs). Then a novel molecular distance-edge vector is defined and calculated for the polycyclic aromatic hydrocarbons based on the molecular interaction theory. It is found that there is a good linear relationship between the molecular distance-edge vector (VMDE) and the gas chromatography retention index for PAHs, and the molecular modeling equation for the quantitative structure-retention relationship can be expressed as RI=a+bVMDE, where the number of samples n is 94, regression coefficient (r) is 0.9946, root mean square (RMS) is 8.15. Then the leave-one-out cross validation is performed with good results being r=0.9928, RMS=9.35. All these regression results show that the new parameter VMDE has good rationality and efficiency, and the molecular distance-edge vector will be used widely in quantitative structure-activity relationship research.
出处
《分析化学》
SCIE
EI
CAS
CSCD
北大核心
2001年第8期885-889,共5页
Chinese Journal of Analytical Chemistry
基金
国家"春晖计划"项目教育部启动基金
重庆市教委科学基金资助课题
关键词
定量结构-色谱保留相关性
分子距边矢量
多环芳烃
气相色谱
保留指数
Quantitative structure-retention relationship, molecular distance-edge vector, polycyclic aromatic hydrocarbons, gas chromatographic retention index
