木香花挥发性组分的定量结构-色谱保留关系研究

Quantitative Structure-retention Relationship of Volatile Components from Rosa banksiae Ait.

采用分子电性距离矢量(MEDV)表征了木香花挥发性成分的分子结构,建立了色谱定量结构-保留关系(QSRR)模型,同时运用多元线性回归/逐步回归对模型进行变量筛选,建立了53种木香YANG Shan-bin花挥发性成分气相色谱保留时间(tR)与MEDV的定量相关10变量、6变量模型及线性保留指数(ILR)的10、7、6变量模型。QSRR模型的建模计算值复相关系数(R)分别为0.949、0.906、0.906、0.949和0.943。留一法交互校验复相关系数(RCV)分别为0.867、0.904、0.905、0.901和0.904。结果表明所建模型具有良好估计能力与稳定性。

Molecular electronegativity-distance vector （MEDV） was used to describe the chemical structure of 53 components of volatile components from Rosa banksiae Ait. Various multiple linear regression （MLR） models were created with variable screening by the stepwise multiple regression technique and statistics. The quantitative structure-retention relationship （QSRR） models of 10 variables, 6 variables and linear retention indices （It.R ） of 10, 7, 6 variables were built by MLR with the correlation coefficients （R） of molecular modeling being 0. 949, 0. 906, 0. 906, 0. 949 and 0. 943, respectively. Cross-validation of the models, which contained selected vectors, were performed by leave-one-out procedure （LOO） to obtain the satisfied results with correla- tion coefficients（Rcv ） of 0. 867, 0. 904, 0. 905, 0. 901 and 0. 904, respectively. The results show that the constructed models possess good estimation stability and favorable predictive ability.