节点文献

基于分子结构预测气相色谱程序升温保留指数

Prediction of Temperature-Programmed Retention Indices from Molecule Structures

  • 推荐 CAJ下载
  • PDF下载
  • 不支持迅雷等下载工具,请取消加速工具后下载。

【作者】 张婷梁逸曾赵晨曦袁大林

【Author】 Zhang Ting,Liang Yizeng~(*),Zhao Chenxi,Yuan Dalin(Research Center of Modernization of Traditional Chinese Herb Medicine,College of Chemistry and Chemical Engineering,Central South University,Changsha 410083)

【机构】 中南大学中药现代化研究中心中南大学中药现代化研究中心 长沙410083长沙410083

【摘要】 从拓扑指数出发,研究了分子结构与气相色谱程序升温保留指数之间的关系。对所选择的部分分子结构,利用主成分回归(PCR)的相关系数R=0.9998,标准偏差S=9.987,交互检验(leave one out cross-valida-tion)所得标准偏差S=11.17。同时,对同一柱型不同升温速率条件下的保留指数之间的关系、同一升温速率不同柱型条件下保留指数之间的关系进行了初步探讨,建立的模型线性关系明显。

【Abstract】 The study of quantitative structure-retention relationships(QSRR) is very important in chromatographic field,since retention index,especially the programmed temperature retention indices,is a very useful tool of qualitative analysis for gas chromatography nowadays.The temperatureprogrammed retention indices of some molecules in fuel were collected.With the help of topological descriptors of molecular structures,QSRR model was built by principal component regression(PCR).A regression model with correlation coefficient of 0.9998 and standard deviation of 9.9865 was obtained.The standard deviation of prediction obtained by leave-one-out-cross-validation was 11.1737. The conversion relationship of the retention indices obtained at(different) chromatographic conditions,different columns or(different) ratios of temperature-programmed,was also discussed.

【基金】 国家自然科学基金资助项目(No.20235020,20475066)
  • 【文献出处】 分析化学 ,Chinese Journal of Analytical Chemistry , 编辑部邮箱 ,2006年11期
  • 【分类号】O657.71
  • 【被引频次】85
  • 【下载频次】366
节点文献中: 

本文链接的文献网络图示:

本文的引文网络