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
A model for liquid-gas flow （MLGF）, considering the flee movement of liquid surface, was built to simulate the wastewater velocity field and gas distribution in a full-scale Caroussel oxidation ditch with surface ae...A model for liquid-gas flow （MLGF）, considering the flee movement of liquid surface, was built to simulate the wastewater velocity field and gas distribution in a full-scale Caroussel oxidation ditch with surface aeration. It was calibrated and validated by field measurement data, and the calibrated parameters and sections were selected based on both model analysis and numerical computation. The simulated velocities of MLGF were compared to that of a model for wastewater-sludge flow （MWSF）. The results show that the free liquid surface considered in MLGF improves the simulated velocity results of upper layer and surface. Moreover, distribution of gas volume fraction （GVF） simulated by MLGF was compared to dissolved oxygen （DO） measured in the oxidation ditch. It is shown that DO distribution is affected by many factors besides GVF distribution.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.
基金Project supported by Visiting Scholar Foundation of Key Laboratory of the Resources Exploitation and Environmental Disaster Control Engineering in Southwest China (Chongqing University),Ministry of Education,China
文摘A model for liquid-gas flow （MLGF）, considering the flee movement of liquid surface, was built to simulate the wastewater velocity field and gas distribution in a full-scale Caroussel oxidation ditch with surface aeration. It was calibrated and validated by field measurement data, and the calibrated parameters and sections were selected based on both model analysis and numerical computation. The simulated velocities of MLGF were compared to that of a model for wastewater-sludge flow （MWSF）. The results show that the free liquid surface considered in MLGF improves the simulated velocity results of upper layer and surface. Moreover, distribution of gas volume fraction （GVF） simulated by MLGF was compared to dissolved oxygen （DO） measured in the oxidation ditch. It is shown that DO distribution is affected by many factors besides GVF distribution.
