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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (21): 2201-2204. 上一篇    下一篇

研究论文

拓扑指数与烷烃色谱保留指数的定量相关研究

谢善梅   

  1. (湖南人文科技学院化学系 娄底 417000)
  • 投稿日期:2006-03-07 修回日期:2006-06-20 发布日期:2006-11-14
  • 通讯作者: 谢善梅

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

XIE Shan-Mei   

  1. (Department of Chemistry, Hunan Institute of Humanities, Science and Technology, Loudi 417000)
  • Received:2006-03-07 Revised:2006-06-20 Published:2006-11-14
  • Contact: XIE Shan-Mei

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被引次数

31 | 6

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.

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)

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 prediction ability. Compared with the reported result, not only the number of descriptors employed in this paper is much fewer, but also the calculation is much easier.

Key words: connectivity index (1χ), odd-even index (OEI), alkane, chromatographic retention index, quantitative structure-property relationship (QSPR)