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
河流及水库等水生态系统中的溶解性无机碳(DIC)是全球碳循环与大气、陆地和海洋之间碳相互作用的重要组成部分.以澜沧江云南段上游天然河段及下游梯级水库群形成的连续体为研究对象,分析了河库连续体表层水体中水化学特征、溶解性无机...河流及水库等水生态系统中的溶解性无机碳(DIC)是全球碳循环与大气、陆地和海洋之间碳相互作用的重要组成部分.以澜沧江云南段上游天然河段及下游梯级水库群形成的连续体为研究对象,分析了河库连续体表层水体中水化学特征、溶解性无机碳浓度及其碳同位素时空分布特征.研究结果表明:河库连续体水体中溶解无机碳(DIC)及其同位素(δ13 C DIC)组成特征总体表现为:DIC浓度丰水期较低,枯水期较高,平均值分别为2.59±0.44和3.30±0.37 mmol/L;δ13 C DIC值丰水期偏负、枯水期偏正,平均值分别为-8.52‰±0.38‰和-6.95‰±0.53‰,与自然河流的季节变化特征相似.水体DIC来源主要包括土壤及水体有机质分解生成的CO 2、碳酸盐风化和水气界面CO 2的交换过程.澜沧江河库连续体中DIC浓度及δ13 C DIC组成的时空异质性特征与流域岩性、土壤生物地球化学过程以及微生物活动强度等均有较大关系.当前,澜沧江梯级水库群建库时间短,梯级联合运行下调度复杂,水文条件多变,梯级水库对河流重要生源要素——碳累积影响方面的“水库效应”还不明显.展开更多
河流拦截筑坝形成蓄水河流,逐渐向“湖泊型”生态系统演化,加强了生物地球化学循环并进一步影响水体碳循环.为了更准确地进行全球碳循环的预算并预测碳循环变化,必须确定对河流系统产生影响的碳来源.因此,通过测定库区水体c(DIC)(DIC为...河流拦截筑坝形成蓄水河流,逐渐向“湖泊型”生态系统演化,加强了生物地球化学循环并进一步影响水体碳循环.为了更准确地进行全球碳循环的预算并预测碳循环变化,必须确定对河流系统产生影响的碳来源.因此,通过测定库区水体c(DIC)(DIC为溶解性无机碳)及其δ13 C(稳定碳同位素),分析了DIC的主要来源及其影响因素.结果表明:①水体c(DIC)为1.80~5.02 mmol/L,而δ13 C DIC(溶解性无机碳的稳定碳同位素)为-7.45‰^-1.26‰.c(DIC)与EC(电导率)、TA(总碱度)均呈正相关,与水温呈负相关.表水层δ13 C DIC与c(DIC)、TA均呈正相关,与EC在入库河流处呈负相关;而滞水层δ13 C DIC与EC、p CO 2(二氧化碳分压)、TA、c(DIC)均呈正相关.②水平方向上,表水层各指标变化明显,TA、EC、SIc(方解石饱和指数)和c(DIC)整体上呈降低趋势,δ13 C DIC从上游至下游逐渐偏正,受碳酸盐矿物溶解影响显著;垂直方向上,热分层和化学分层现象对水的碳循环产生了显著影响.有机质分解在深水层释放大量CO 2致使c(DIC)、p CO 2逐渐升高及δ13 C DIC逐渐降低,c(DIC)及其δ13 C在整个水柱上存在显著的空间异质性.研究显示,光照水库DIC的来源主要有两种,即生物源的土壤CO 2和有机物呼吸产生的溶解CO 2形式的DIC源、碳酸盐矿物风化所产生的碳酸氢盐形式的DIC源.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.
文摘河流及水库等水生态系统中的溶解性无机碳(DIC)是全球碳循环与大气、陆地和海洋之间碳相互作用的重要组成部分.以澜沧江云南段上游天然河段及下游梯级水库群形成的连续体为研究对象,分析了河库连续体表层水体中水化学特征、溶解性无机碳浓度及其碳同位素时空分布特征.研究结果表明:河库连续体水体中溶解无机碳(DIC)及其同位素(δ13 C DIC)组成特征总体表现为:DIC浓度丰水期较低,枯水期较高,平均值分别为2.59±0.44和3.30±0.37 mmol/L;δ13 C DIC值丰水期偏负、枯水期偏正,平均值分别为-8.52‰±0.38‰和-6.95‰±0.53‰,与自然河流的季节变化特征相似.水体DIC来源主要包括土壤及水体有机质分解生成的CO 2、碳酸盐风化和水气界面CO 2的交换过程.澜沧江河库连续体中DIC浓度及δ13 C DIC组成的时空异质性特征与流域岩性、土壤生物地球化学过程以及微生物活动强度等均有较大关系.当前,澜沧江梯级水库群建库时间短,梯级联合运行下调度复杂,水文条件多变,梯级水库对河流重要生源要素——碳累积影响方面的“水库效应”还不明显.
文摘河流拦截筑坝形成蓄水河流,逐渐向“湖泊型”生态系统演化,加强了生物地球化学循环并进一步影响水体碳循环.为了更准确地进行全球碳循环的预算并预测碳循环变化,必须确定对河流系统产生影响的碳来源.因此,通过测定库区水体c(DIC)(DIC为溶解性无机碳)及其δ13 C(稳定碳同位素),分析了DIC的主要来源及其影响因素.结果表明:①水体c(DIC)为1.80~5.02 mmol/L,而δ13 C DIC(溶解性无机碳的稳定碳同位素)为-7.45‰^-1.26‰.c(DIC)与EC(电导率)、TA(总碱度)均呈正相关,与水温呈负相关.表水层δ13 C DIC与c(DIC)、TA均呈正相关,与EC在入库河流处呈负相关;而滞水层δ13 C DIC与EC、p CO 2(二氧化碳分压)、TA、c(DIC)均呈正相关.②水平方向上,表水层各指标变化明显,TA、EC、SIc(方解石饱和指数)和c(DIC)整体上呈降低趋势,δ13 C DIC从上游至下游逐渐偏正,受碳酸盐矿物溶解影响显著;垂直方向上,热分层和化学分层现象对水的碳循环产生了显著影响.有机质分解在深水层释放大量CO 2致使c(DIC)、p CO 2逐渐升高及δ13 C DIC逐渐降低,c(DIC)及其δ13 C在整个水柱上存在显著的空间异质性.研究显示,光照水库DIC的来源主要有两种,即生物源的土壤CO 2和有机物呼吸产生的溶解CO 2形式的DIC源、碳酸盐矿物风化所产生的碳酸氢盐形式的DIC源.
