天然山楂香料挥发性组分的结构表征及其保留时间的估计和预测 structural characterization of some components from essential oil of natural hawthorn perfume and estimation and prediction of their retention times.pdfVIP

74 2008,VoL29,No．03 食品科学 ※基础l研究 天然山楂香料挥发性组分的结构表征及其 保留时间的估计和预测 廖立敏1,2，梅虎1，李建凤1，舒茂1，朱万平1，杨娟1，李志良t，宰 (1．重庆大学化学化工学院，生物工程学院，重庆400044； 2．内江师范学院化学与生命科学系，四川内江 641112) 2柱上气相色谱保留时问(tR)进行了定 摘要：用分子电距欠量(MEDV)对天然山楂香料挥发油的51种组分在Ultra 量构效关系的研究。通过多元线性回归，得到的模型相关系数R=0．977。用逐步回归的方法筛选5个变量进行建 所以此模型具有较好的稳定性和预测能力。 关键词：天然山楂；分子电性距离矢量；描述子；定量结构一保留相关 StructuralCharacterizationofSome fromEssentialOilofNaturalHawthornPerfumeand Components EstimationandPredictionofThejrRetentionTimes LIAOLi—minl一，MEIHul，LI Ma01，ZHU Juanl，LI Jian—fen91，SHU Wan—pin91，YANGZhi-lian91律 andChemical ofLifeScienceand ofChemistry BiologicalEngineering， (1．College Engineering／College of andLife ChongqingUniversity，Chongqing400044，China：2．DepartmentChemistryScience， Teachers 6411 Neijiang College，Neijiang12，China) structure—retention oftheretentiontimeof ofnatural Abstract：Quantitativerelationship(QSRR)studies51components hawthornwere molecular linear perfutneperformedby electronegativity·distancevector(MEDV)．Throughmultipleregression (MLR)．thecorrelationcoefficient0．977wasobtained．5vadalbleswcre correlationcoefficientofwhich0．950．ThenthemodelWasevaluated thecross multipleregression(SMR)，the byperforming Roy WaS itCanbeconcludedthe and validationwiththe obtained0．924．So that leave-one-out(LOO)procedure，and