摘要
A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear regression,contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability,the model was further used to predict the 13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%,respectively,for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.
A quantitative structure-spectrum relationship (QSSR) model was developed to simulate ^13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model, using multiple linear regression, contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability, the model was further used to predict the ^13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%, respectively, for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.
基金
Projects(20775010, 21075011) supported by the National Natural Science Foundation of China
Project(2008AA05Z405) supported by the National High-tech Research and Development Program of China
Project(09JJ3016) supported by the Natural Science Foundation of Hunan Province, China
Project(09C066) supported by the Scientific Research Fund of Hunan Provincial Education Department, China
Project(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, China
关键词
核磁共振光谱
原子光谱
碳原子
甲醇
模拟
模型预测
化学
定量构谱关系
carbinol carbon atom
^13C nuclear magnetic resonance
chemical shift
topological indices
quantitative structure-spectroscopy relationship