包装与食品机械Issue(6)：11-14,32,5.DOI:10.3969/j.issn.1005-1295.2013.06.003
野茉莉花香气成分的定量构效关系研究
Relationship Between Quantitative Structure and Chromatographic Retention Time of Volatile Component from Styrax japonicus Sieb
摘要
Abstract
Based on the molecular topological theory,the electrotopological state index (En )and Kiers molecular valence connectivity index (m Xt V )of 37 volatile components from Styrax japonicus Sieb were calcu-lated.A six-variable model of the quantitative structure-retention relationship between En ,m Xt V and gas chrom-atographic retention time (RT)of volatile components from Styrax japonicus Sieb was established by Leaps-and-Bounds regression (LBR).Multiple correlation coefficient (R2 )and cross-validation correlation coeffi-cient (R2cv )of leave-one-out(LOO)were 0.951 and 0.920 respectively.The QSRR models have both favora-ble estimation stability and good prediction capability by R2 ,F,R2Adj ,R2cv ,VIF,FIT tests.关键词
野茉莉花/挥发性成分/分子拓扑指数/定量结构-保留关系Key words
Styrax japonicus Sieb/volatile component/molecular topological index/QSRR分类
轻工纺织引用本文复制引用
秦正龙,陈茂繁..野茉莉花香气成分的定量构效关系研究[J].包装与食品机械,2013,(6):11-14,32,5.基金项目
江苏省高校自然科学基金项目 （）
