全缘叶绿绒蒿挥发性组分定量结构-色谱保留关系研究  

Quantitative Structure-Retention Relationship(QSRR) of Volatile Constituents of Meconopsis integrifolia Franch

作　　者：兰作平[1,2] 廖立敏[3] 刘宇[1] 余瑜[1] 

机构地区：[1]重庆医科大学药学院,重庆400016 [2]重庆医药高等专科学校,重庆400030 [3]内江师范学院资源与环境科学学院,内江641112

出　　处：《天然产物研究与开发》2011年第6期1091-1094,1106,共5页Natural Product Research and Development

基　　金：重庆市卫生局医学科研资助项目(2009-2-134);四川省教育厅青年基金项目(09ZB036)

摘　　要：提出顶点及顶点相互作用矢量的概念,并将该矢量用于复杂样本的分子结构表征。采用逐步回归结合统计检测对变量进行筛选后,再用多元线性回归建立了定量结构-色谱保留(QSRR)关系的7变量模型,模型的建模计算值复相关系数(R)为0.990,标准偏差(SD)为1.325;留一法(LOO)交互检验复相关系数(RCV)为0.983,标准偏差(SDCV)为1.696。结果表明该矢量具有较强的分子结构表达能力,模型具有良好的估计能力与稳定性。The concept of vectors of vertexes and their interaction were proposed to characterize the molecular structure of complicated samples. Through stepwise multiple regression （SMR）, a model with 7 variables could be obtained by multipie linear regression （MLR）. The correlation coefficient （R） of the model was 0.990 and the standard deviation （SD） was 1. 325. Then the model was evaluated by the cross validation with the leave-one-out （LOO） procedure and the correlation eoefficient （Rcv） of 0.983 and standard deviations （SDcv） of 1. 696 were obtained. The results showed that the vectors were superior in molecular structural characterization. The stability and predictability of the model was satisfactory.

关 键 词：全缘叶绿绒蒿 挥发性有机物 结构描述子 定量结构色谱保留相关 

分 类 号：O657.7[理学—分析化学]