拓扑指数与烷烃色谱保留指数的定量相关研究  

Study on the Quantitative Relationship between Topological Index and Chromatographic Retention Index of Alkanes

作　　者：谢善梅[1] 

机构地区：[1]湖南人文科技学院化学系,娄底417000

出　　处：《化学学报》2006年第21期2201-2204,共4页Acta Chimica Sinica

摘　　要：基于分子图论,计算了64个链烷烃的一阶连接性指数(1χ)和奇偶指数(OEI),并对气相色谱保留指数进行定量结构-性质相关(QSPR)研究,得到多元线性回归模型RI=55.7631+25.7317OEI+111.45081χ(R2=0.9960,RMS=9.36,ARD=1.02%).交叉验证和预测结果表明,所建立的QSPR模型具有良好的稳定性和预测能力.与文献结果比较,本文所用的参数少,且计算简便.Based on the molecular graphic theory, the first order of connectivity index (1χ) and odd-even index (OEI) of 64 alkanes were calculated. Quantitative structure-property relationship (QSPR) study was carried out between these two topological indices and the chromatographic retention index, and the obtained multiple linear regression model was: RI=55.7631+25.7317OEI+111.45081χ (R2=0.9960, RMS=9.36, ARD=1.02%). Cross validation and prediction results show that this QSPR model is of good stability and powerful...

关 键 词：连接性指数(1χ) 奇偶指数(OEI) 烷烃 色谱保留指数 定量结构-性质相关(QSPR) 

分 类 号：O657.7[理学—分析化学]