计算了从野茉莉花中分离出的37种香气成分的两类分子拓扑指数(mX t v、E n),采用最佳子集回归方法建立这些拓扑指数与37种香气成分色谱保留时间(RT)的定量构效关系模型。该模型的相关系数(R2)为0.951,逐一剔除法交叉验证系数(R2cv)为0....计算了从野茉莉花中分离出的37种香气成分的两类分子拓扑指数(mX t v、E n),采用最佳子集回归方法建立这些拓扑指数与37种香气成分色谱保留时间(RT)的定量构效关系模型。该模型的相关系数(R2)为0.951,逐一剔除法交叉验证系数(R2cv)为0.920。通过R2、F、R2Adj、R2cv、VIF、FIT等检验,上述模型具有令人满意的稳健性和预测能力。展开更多
Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization（MSC） method called improved molecu...Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization（MSC） method called improved molecular electronegativity-distance vector（I-MEDV） was developed. It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers. Through multiple linear regression（MLR）,a QSRR model was built up. The correlation coefficient（R1） of the model was 0.980. Then,4 vectors were selected to build another model through the method of stepwise multiple regression（SMR） ,and the correlation coefficient（R2） of the model was 0.975. Moreover,all the two models were evaluated by performing the crossvalidation with the leave-one-out（LOO） procedure and the correlation coefficients（Rcv） were 0.948 and 0.968,respectively. The results show that the I-MEDV could successfully describe the structures of organic compounds. The stability and predictability of the models were good.展开更多
文摘计算了从野茉莉花中分离出的37种香气成分的两类分子拓扑指数(mX t v、E n),采用最佳子集回归方法建立这些拓扑指数与37种香气成分色谱保留时间(RT)的定量构效关系模型。该模型的相关系数(R2)为0.951,逐一剔除法交叉验证系数(R2cv)为0.920。通过R2、F、R2Adj、R2cv、VIF、FIT等检验,上述模型具有令人满意的稳健性和预测能力。
基金supported by the Youth Foundation of Education Bureau,Sichuan Province (09ZB036)Technology Bureau,Sichuan Province (2006j13-141)
文摘Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization（MSC） method called improved molecular electronegativity-distance vector（I-MEDV） was developed. It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers. Through multiple linear regression（MLR）,a QSRR model was built up. The correlation coefficient（R1） of the model was 0.980. Then,4 vectors were selected to build another model through the method of stepwise multiple regression（SMR） ,and the correlation coefficient（R2） of the model was 0.975. Moreover,all the two models were evaluated by performing the crossvalidation with the leave-one-out（LOO） procedure and the correlation coefficients（Rcv） were 0.948 and 0.968,respectively. The results show that the I-MEDV could successfully describe the structures of organic compounds. The stability and predictability of the models were good.
