木香花挥发性组分的化学结构表征及其保留时间的估计和预测  

Chemical structural characterization of some components from essential oil of Rosa banksiae for estimation and prediction of their retention time

作　　者：朱万平[1] 梅虎[1] 舒茂[1] 廖立敏[1] 杨娟[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院,重庆400044

出　　处：《中国中药杂志》2008年第5期609-611,共3页China Journal of Chinese Materia Medica

基　　金：国家“春晖计划”教育部启动基金(99-4-4+37:99-4-4+99-3-7);重庆直辖市应用基础-研究基金(01-3-6);霍英东基金(1998-7-6);重大自主创新基金科技项目(030506+040909)

摘　　要：采用分子电性距离矢量(MEDV)表征木香花挥发性成分的分子结构,运用多元线性回归建立定量结构-色谱保留关系(QSRR)模型,同时采用逐步回归对模型进行变量筛选,建立了46个木香花挥发性成分在Ultra2柱上气相色谱保留时间(tR)与MEDV的定量相关10变量6变量模型。两QSRR模型的建模计算值复相关系数(R)分别为0.906和0.903,留一法(leave-one-out)交互校验复相关系数(rCV)分别为0.904和0.903;表明模型具有良好估计能力与稳定性。The molecular electronegativity-distance vector （MEDV） was used to describe the chemical structural characterization of 46 components of essential oils in the flower of Rosa banksiae. Various multiple linear regression （MLR） models were created with variable screening by the stepwise multiple regression technique and statistics. The QSRR models of 10 and 6 variables were built by MLR with the correlation coefficients （R） of molecular modeling being 0. 906 and 0. 903. Cross-validation of the models,which contain selected vectors were performed by leave-one -out procedure （LOO） and the satisfied results with correlation coefficients （Rcv） of 0. 904 and 0. 903, respectively. The results showed that the models constructed can provide estimation stability and favorable predictive ability.

关 键 词：分子电性距离矢量 描述子 定量结构-保留相关 木香花 

分 类 号：R284.1[医药卫生—中药学]