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
The geological structure of coal seams in China is remarkably varied and complex,with coalbed methane reservoirs marked by significant heterogeneity and low permeability,creating substantial technical challenges for e...The geological structure of coal seams in China is remarkably varied and complex,with coalbed methane reservoirs marked by significant heterogeneity and low permeability,creating substantial technical challenges for efficient extraction.This study systematically investigates the impact of liquid nitrogen immersion(LNI)on the coal’s pore structure and its mechanism of enhancing permeability with a combination of quantitative nuclear magnetic resonance(NMR)analysis,nitrogen adsorption experiments,and fractal dimension calculations.The results demonstrate that LNI can damage the coal’s pore structure and promote fracture expansion through thermal stress induction and moisture phase transformation,thereby enhancing the permeability of coal seams.The T_(2)peak area in the NMR experiments on coal samples subjected to LNI treatment shows a significant increase,the Brunauer-Emmett-Teller(BET)specific surface area decreases to 6.02 m^(2)/g,and the Barrett-Joyner-Halenda(BJH)total pore volume increases to 14.99 mm^(3)/g.Furthermore,changes in fractal dimensions(D_(1)rising from 2.804 to 2.837,and D_(2)falling from 2.757 to 2.594)indicate a notable enhancement in the complexity of the pore structure.With increasing LNI cycles,the adsorption capacity of the coal samples diminishes,suggesting a significant optimization of the pore structure.This optimization is particularly evident in the reconstruction of the micropore structure,which in turn greatly enhances the complexity and connectivity of the sample’s pore network.In summary,the study concludes that LNI technology can effectively improve the permeability of coal seams and the extraction efficiency of coalbed methane by optimizing the micropore structure and enhancing pore connectivity,which offers a potential method for enhancing the permeability of gas-bearing coal seams and facilitating the development and utilization of coalbed methane.展开更多
为了探究高压脉冲电场(pulsed electric field,PEF)提高抗氧化肽活性的机制,以抗氧化肽KWFH为实验材料,以1,1-二苯基-2-三硝基苯肼为衡量指标,通过双因素试验方案,考察电场强度和电场频率对其活性的影响。经过频率2 400 Hz、电场强度10 ...为了探究高压脉冲电场(pulsed electric field,PEF)提高抗氧化肽活性的机制,以抗氧化肽KWFH为实验材料,以1,1-二苯基-2-三硝基苯肼为衡量指标,通过双因素试验方案,考察电场强度和电场频率对其活性的影响。经过频率2 400 Hz、电场强度10 k V/cm的PEF处理,抗氧化肽KWFH活性提高了13.92%(P<0.05)。借助傅里叶变换红外光谱(Fourier transform infrared spectroscopy,FTIR)、核磁共振氢谱(nuclear magnetic resonance,1H-NMR)、Zeta电位及圆二色谱技术,分析高压脉冲电场技术对其结构的影响。FTIR分析结果显示,经过PEF处理的样品羧酸羰基C=O和苯环吸收峰强度增强;经过1H-NMR分析,推测羧酸羰基C=O和苯环吸收强度变化引起官能团携带的氢质子变化。同时,经过PEF处理抗氧化肽KWFH的Zeta电位提高了8.70 m V(P<0.05),进一步推测经过PEF处理,抗氧化肽KWFH结构更加无序,致使官能团暴露,吸收峰强度发生变化,引起肽活性改变。研究发现PEF处理对二级结构之间转化没有影响。这些研究为进一步探究PEF技术提高抗氧化肽活性机理提供了理论依据。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Projects(52204226,52104204,52474276)supported by the National Natural Science Foundation of ChinaProject(tsqnz20221140)supported by the Taishan Scholars Project of China+1 种基金Projects(ZR2022QE243,ZR2024ME097)supported by the Natural Science Foundation of Shandong Province of ChinaProject(252300421010)supported by the Excellent Youth Foundation of Henan Scientific Committee,China。
文摘The geological structure of coal seams in China is remarkably varied and complex,with coalbed methane reservoirs marked by significant heterogeneity and low permeability,creating substantial technical challenges for efficient extraction.This study systematically investigates the impact of liquid nitrogen immersion(LNI)on the coal’s pore structure and its mechanism of enhancing permeability with a combination of quantitative nuclear magnetic resonance(NMR)analysis,nitrogen adsorption experiments,and fractal dimension calculations.The results demonstrate that LNI can damage the coal’s pore structure and promote fracture expansion through thermal stress induction and moisture phase transformation,thereby enhancing the permeability of coal seams.The T_(2)peak area in the NMR experiments on coal samples subjected to LNI treatment shows a significant increase,the Brunauer-Emmett-Teller(BET)specific surface area decreases to 6.02 m^(2)/g,and the Barrett-Joyner-Halenda(BJH)total pore volume increases to 14.99 mm^(3)/g.Furthermore,changes in fractal dimensions(D_(1)rising from 2.804 to 2.837,and D_(2)falling from 2.757 to 2.594)indicate a notable enhancement in the complexity of the pore structure.With increasing LNI cycles,the adsorption capacity of the coal samples diminishes,suggesting a significant optimization of the pore structure.This optimization is particularly evident in the reconstruction of the micropore structure,which in turn greatly enhances the complexity and connectivity of the sample’s pore network.In summary,the study concludes that LNI technology can effectively improve the permeability of coal seams and the extraction efficiency of coalbed methane by optimizing the micropore structure and enhancing pore connectivity,which offers a potential method for enhancing the permeability of gas-bearing coal seams and facilitating the development and utilization of coalbed methane.
文摘农田生态系统中土壤磷形态转化,影响土壤磷对作物的有效供应。土壤磷分为无机磷和有机磷两大部分。化学连续提取法(chemical sequential fractionation,CSF)研究土壤磷形态分级,采用不同的化学提取剂,分级提取土壤中组成或分解能力接近的有机无机含磷化合物,是目前表征土壤磷素形态的重要方法。但该方法虽历经改进,仍难以确切反映土壤磷的实际组成,提取的不同磷形态间存在重叠,有机磷和无机磷组分分级存在一定的误差;不同分级磷组分对作物的有效性,需谨慎评估。核磁共振波谱技术(nuclear magnetic resonance,NMR)根据核磁共振波谱图上共振峰的位置、强度和精细结构来研究土壤中含磷化合物的分子结构。液相31PNMR可以同吋检测出土壤中多种磷组分,如正磷酸盐、磷酸单酯、磷酸二酯、膦酸脂、焦磷酸盐和多聚磷酸盐,识别土壤提取物磷形态,可将有机磷与无机磷分开。本文综述了应用31P-NMR技术研究土壤磷形态组分的一些进展,总结了样品制备过程、NMR测试参数及在土壤磷形态转化研究中的应用。二维31P-NMR技术发展为鉴定分析土壤中更多种类的含磷化合物提供了契机。
文摘为了探究高压脉冲电场(pulsed electric field,PEF)提高抗氧化肽活性的机制,以抗氧化肽KWFH为实验材料,以1,1-二苯基-2-三硝基苯肼为衡量指标,通过双因素试验方案,考察电场强度和电场频率对其活性的影响。经过频率2 400 Hz、电场强度10 k V/cm的PEF处理,抗氧化肽KWFH活性提高了13.92%(P<0.05)。借助傅里叶变换红外光谱(Fourier transform infrared spectroscopy,FTIR)、核磁共振氢谱(nuclear magnetic resonance,1H-NMR)、Zeta电位及圆二色谱技术,分析高压脉冲电场技术对其结构的影响。FTIR分析结果显示,经过PEF处理的样品羧酸羰基C=O和苯环吸收峰强度增强;经过1H-NMR分析,推测羧酸羰基C=O和苯环吸收强度变化引起官能团携带的氢质子变化。同时,经过PEF处理抗氧化肽KWFH的Zeta电位提高了8.70 m V(P<0.05),进一步推测经过PEF处理,抗氧化肽KWFH结构更加无序,致使官能团暴露,吸收峰强度发生变化,引起肽活性改变。研究发现PEF处理对二级结构之间转化没有影响。这些研究为进一步探究PEF技术提高抗氧化肽活性机理提供了理论依据。
