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林产化学与工业

林产化学与工业 ›› 2009, Vol. 29 ›› Issue (4): 67-72.

• 研究报告 • 上一篇    下一篇

木香花挥发性组分的定量结构-色谱保留关系研究

杨善彬1,2, 朱万平1,2, 廖立敏3, 杨娟2, 舒茂2, 夏之宁2   

  1. 1. 宜宾学院 化学与化工系, 四川 宜宾 644000;2. 重庆大学 生物医学工程教育部与重庆市重点实验室, 重庆 400030;3. 内江师范学院 化学与生命科学系, 四川 内江 641112
  • 收稿日期:2008-07-17 修回日期:1900-01-01 出版日期:2009-08-30 发布日期:2009-08-30
  • 通讯作者: 夏之宁,教授,博士生导师,主要从事天然药物分析与开发;E-mail:szhi_cqu@126.com。

Quantitative Structure-retention Relationship of Volatile Components from Rosa banksiae Ait.

YANG Shan-bin1,2, ZHU Wan-ping1,2, LIAO Li-min3, YANG Juan2, SHU Mao2, XIA Zhi-ning2   

  1. 1. Department of Chemistry and Chemical Engineering, Yibin University, Yibin 644000, China;2 .Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City, Chongqing University, Chongqing 400030, China;3. Department of Chemistry and Life Science, Neijiang Teachers College, Neijiang 641112, China
  • Received:2008-07-17 Revised:1900-01-01 Online:2009-08-30 Published:2009-08-30

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摘要： 采用分子电性距离矢量(MEDV)表征了木香花挥发性成分的分子结构,建立了色谱定量结构-保留关系(QSRR)模型, 同时运用多元线性回归/逐步回归对模型进行变量筛选,建立了53种木香花挥发性成分气相色谱保留时间(tR)与MEDV的定量相关10 变量、6变量模型及线性保留指数(ILR)的10、7、6变量模型。QSRR模型的建模计算值复相关系数(R)分别为0.949、0.906、0.906、0.949和0.943。留一法交互校验复相关系数(RCV)分别为0.867、0.904、0.905、0.901和0.904。结果表明所建模型具有良好估计能力与稳定性。

关键词: 分子电性距离矢量, 描述子, 定量结构-保留关系, 线性保留指数

Abstract: Molecular electronegativity-distance vector (MEDV) was used to describe the chemical structure of 53 components of volatile components from Rosa banksiae Ait. Various multiple linear regression (MLR) models were created with variable screening by the stepwise multiple regression technique and statistics. The quantitative structure-retention relationship (QSRR) models of 10 variables, 6 variables and linear retention indices (ILR) of 10, 7, 6 variables were built by MLR with the correlation coefficients (R) of molecular modeling being 0.949, 0.906, 0.906, 0.949 and 0.943, respectively. Cross-validation of the models, which contained selected vectors, were performed by leave-one-out procedure (LOO) to obtain the satisfied results with correlation coefficients(RCV) of 0.867, 0.904, 0.905, 0.901 and 0.904, respectively. The results show that the constructed models possess good estimation stability and favorable predictive ability.

Key words: molecular electronegativity-distance vector, descriptor, quantitative structure-retention relationship, linear retention index

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