酸橘果皮油挥发性成分色谱保留指数的构效关系-食品科学.PDF

312 2010, Vol. 31, No. 18 食品科学 ※分析检测 陈 艳，堵锡华 (徐州工程学院化学化工学院，江苏 徐州 221008) 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(X i) 、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Jack- knife 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。 酸橘；挥发性成分；色谱保留指数；构效关系 Quantitative Structure-Chromatographic Retention Time Relationship Analysis of Volatile Compounds in Sudachi Peel Oil CHEN Yan ，DU Xi-hua (School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, China) Abstract ：Based on the chemical topological theory, Kier ,s molecular connectivity indexes (X i ), 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) 中图分类号：S666 文献标识码：A 文章编号：1002-6630(