应用分子电距矢量对地笋中挥发油化学成分色谱保留值分析  

EXPLORATION OF GAS CHROMATOGRAPHIC RETENTION INDICES OF RHEZOMA LYCOPI BY MOLECULAR ELECTRONEGATIVITY-DISTANCE VECTOR

作　　者：杨娟[1] 梅虎[1] 舒茂[1] 廖立敏[1] 朱万平[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：《化学分析计量》2007年第5期23-25,共3页Chemical Analysis And Meterage

基　　金：国家"春晖计划"教育部启动基金(批准号:99-4-4+37:99-4-4+99-3-7);霍英东基金(1998-7-6)

摘　　要：采用分子电性距离矢量(MEDV)表征地笋中挥发油化学成分的分子结构,并对其气相色谱保留时间进行了系统的定量结构-色谱保留关系(QSRR)研究。在变量筛选的基础上建立了多个挥发油化学成分QSRR模型,相关系数均在0.90以上。通过严格的统计检验表明所建模型具有良好的稳定性与预测能力。　The molecular electronegativity-distance vector （MEDV） was used to describe the chemical structure of components of volatile oil, and their gas chromatographic retention indices for the quantitative structure-retention relationship （QSRR） were studied. Chemical constituents of volatile oil QSRR model variated screening were established on the base of the variate variable.The correlation coefficients were move than 0.90. Through a rigorous statistical tests,the results show that the models can provide estimation stability and favorable predictive ability.

关 键 词：分子结构表征 分子电性距离矢量 定量结构-保留关系 

分 类 号：O561.1[理学—原子与分子物理]