食品科学 ›› 2010, Vol. 31 ›› Issue (18): 312-316.doi: 10.7506/spkx1002-6630-201018074

• 分析检测 • 上一篇    下一篇

酸桔果皮油挥发性成分色谱保留指数的构效关系

陈 艳,堵锡华   

  1. 徐州工程学院化学化工学院
  • 收稿日期:2010-06-29 修回日期:2010-07-29 出版日期:2010-09-25 发布日期:2010-12-29
  • 通讯作者: 陈艳 E-mail:chenyan681110@126.com
  • 基金资助:

    江苏省自然科学基金项目(09KJD150012);徐州市科技计划研究项目(XM08C015)

Quantitative Structure-Chromatographic Retention Time Relationship Analysis of Volatile Compounds in Sudachi Peel Oil

CHEN Yan,DU Xi-hua   

  1. School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, China
  • Received:2010-06-29 Revised:2010-07-29 Online:2010-09-25 Published:2010-12-29
  • Contact: CHEN Yan E-mail:chenyan681110@126.com

摘要:

在分子拓扑理论的基础上,计算68 种酸橘果皮油挥发性成分化合物的3 类拓扑指数值:价分子连接性指数(Xi)、分子形状指数(Km)和电性拓扑状态指数(En)。通过最佳子集回归,建立酸橘果皮油挥发性成分定量结构- 色谱保留指数相关(QSRR)模型,所建模型的相关系数达到0.977,用该模型估算的平均相对误差为3.13%。通过Jackknife法、交互检验和外部检验证明该模型具有总体稳健性和良好的预测能力。结果表明:多种指数联合能够较全面地表征分子结构特征,有效揭示影响化合物色谱保留时间的本质因素。

关键词: 酸橘, 挥发性成分, 色谱保留指数, 构效关系

Abstract:

Based on the chemical topological theory, Kier s molecular connectivity indexes (Xi ), molecular shape indexes (Km) and Hall’s electrotopological state indexes (En) of 68 volatile compounds found in sudachi peel oil were calculated. A model corresponding to the quantitative structure-retention index (RI) relationship (QSRR) of these volatile compounds was deduced by leaps-and-bounds regression, with a correlation coefficient (R) of 0.977. An average relative error of 3.13% for estimation with the model was observed. This model exhibited excellent stability and predictability evaluated by Jackknife method, leave-one-out (LOO) cross-validation and external validation procedure. The regression results indicate that the multi-kinds of topolagical index can characterize molecular structure and demonstrate the essential affecting factors of compound retention index.

Key words: sudachi, volatile components, retention index, quantitative structure-retention relationship (QSRR)

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