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 reg...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.展开更多
概述了核磁共振(nuclear magnetic resonance,NMR)技术的发展简史、基本原理及在植物研究中的应用。主要从核磁共振磷谱在植物磷分级、细胞p H值和木素结构研究中的应用,核磁共振氢谱在植物结构鉴定和代谢研究中的应用及碳谱在植物木素...概述了核磁共振(nuclear magnetic resonance,NMR)技术的发展简史、基本原理及在植物研究中的应用。主要从核磁共振磷谱在植物磷分级、细胞p H值和木素结构研究中的应用,核磁共振氢谱在植物结构鉴定和代谢研究中的应用及碳谱在植物木素结构、化学结构研究中的应用3个方面进行论述,探讨研究中存在的主要问题并提出研究展望,为今后的进一步研究提供参考。展开更多
基金Projects(20775010, 21075011) supported by the National Natural Science Foundation of ChinaProject(2008AA05Z405) supported by the National High-tech Research and Development Program of China+2 种基金Project(09JJ3016) supported by the Natural Science Foundation of Hunan Province, ChinaProject(09C066) supported by the Scientific Research Fund of Hunan Provincial Education Department, ChinaProject(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, China
文摘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.
文摘概述了核磁共振(nuclear magnetic resonance,NMR)技术的发展简史、基本原理及在植物研究中的应用。主要从核磁共振磷谱在植物磷分级、细胞p H值和木素结构研究中的应用,核磁共振氢谱在植物结构鉴定和代谢研究中的应用及碳谱在植物木素结构、化学结构研究中的应用3个方面进行论述,探讨研究中存在的主要问题并提出研究展望,为今后的进一步研究提供参考。
