Using compounds modified by the isotopes carbon-13 and nitrogen-15 helps conduct research in various fields of science, such as medicine, pharmacology, pharmacokinetics, metabolism, agriculture, and others. In the cas...Using compounds modified by the isotopes carbon-13 and nitrogen-15 helps conduct research in various fields of science, such as medicine, pharmacology, pharmacokinetics, metabolism, agriculture, and others. In the case of the availability of reliable, express, and cheap methods, the area of their use will gradually expand. A determination of the atomic fraction of the isotopes carbon-13 and nitrogen-15 directly in glycine, leucine, isoleucine, and alanine is proposed;the modification concerns all centers or one or more identical carbon and nitrogen centers separately, as well as both isotopes at the same time. There are defined mass lines of the mass spectrum of each amino acid, through which the isotopic content of carbon and nitrogen is calculated. The processes that must be taken into account for the determination of the isotopic content are also established. Isotopic analysis of these compounds until now was carried out by transforming them into carbon oxide, dioxide, and molecular nitrogen, and determination of their content in individual centers was impossible.展开更多
Carbon-13 NMR has become a powerful technique in studying polymer structures. A lot of parameters which are important in elucidating polymer structure can be obtained through 13C NMR analysis. Moreover, statistical be...Carbon-13 NMR has become a powerful technique in studying polymer structures. A lot of parameters which are important in elucidating polymer structure can be obtained through 13C NMR analysis. Moreover, statistical behavior of monomer addition process can be inspected.展开更多
A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four...A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five-parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross-validation.展开更多
A set of novel graph-theoretical parameters, called the atomic distance-edge (ADE) vector, was developed. Baaed on the connecting C-C bond number between central carbon atom and the other ones, various carbon atoms of...A set of novel graph-theoretical parameters, called the atomic distance-edge (ADE) vector, was developed. Baaed on the connecting C-C bond number between central carbon atom and the other ones, various carbon atoms of alkanes were classified as four types, i.e., type 1, 2, 3 and 4 for primary, secondary, ternary and quaternary carbon, respectively; and then four regression equations were obtained to link carbon-13 chemical shift (CS) of each type of atoms. Furthermore, these regression models were used to predict the carbon-13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results.展开更多
为明确颗粒有机碳在土壤固碳中的作用机制,对比研究了不同有机培肥土壤颗粒有机碳的结构差异。以单施化肥处理为对照,选择了四种有机物料进行定位培肥试验,利用^(13) C NMR和红外光谱技术对比分析不同有机培肥对土壤颗粒有机碳结构的影...为明确颗粒有机碳在土壤固碳中的作用机制,对比研究了不同有机培肥土壤颗粒有机碳的结构差异。以单施化肥处理为对照,选择了四种有机物料进行定位培肥试验,利用^(13) C NMR和红外光谱技术对比分析不同有机培肥对土壤颗粒有机碳结构的影响。结果表明:颗粒有机碳以脂肪碳和含氧基团为主,脂化度高于75%,含氧官能团含量高于50%;不同有机培肥对土壤颗粒有机碳结构的影响差异性显著,树叶培肥在提高颗粒有机碳芳香度的同时,亲水性也大幅度提高,比单施化肥处理(对照)提高了0.78%;短期内,牛粪、秸秆和树叶培肥均可提高土壤颗粒有机碳的芳香度,但从长远角度分析,牛粪和秸秆培肥更利于土壤颗粒有机碳的稳定,尤其是秸秆培肥,其颗粒有机碳的芳香度分别比对照和牛粪培肥高0.35%和0.11%,而亲水性远低于二者;红外光谱与核磁分析的结果基本一致,红外光谱可用于大量样品的颗粒有机碳结构初步筛选。展开更多
文摘Using compounds modified by the isotopes carbon-13 and nitrogen-15 helps conduct research in various fields of science, such as medicine, pharmacology, pharmacokinetics, metabolism, agriculture, and others. In the case of the availability of reliable, express, and cheap methods, the area of their use will gradually expand. A determination of the atomic fraction of the isotopes carbon-13 and nitrogen-15 directly in glycine, leucine, isoleucine, and alanine is proposed;the modification concerns all centers or one or more identical carbon and nitrogen centers separately, as well as both isotopes at the same time. There are defined mass lines of the mass spectrum of each amino acid, through which the isotopic content of carbon and nitrogen is calculated. The processes that must be taken into account for the determination of the isotopic content are also established. Isotopic analysis of these compounds until now was carried out by transforming them into carbon oxide, dioxide, and molecular nitrogen, and determination of their content in individual centers was impossible.
文摘Carbon-13 NMR has become a powerful technique in studying polymer structures. A lot of parameters which are important in elucidating polymer structure can be obtained through 13C NMR analysis. Moreover, statistical behavior of monomer addition process can be inspected.
基金Project supported by Ministry of Education "Chunhui Program" and Fok Ying Tung Education Foundation.
文摘A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five-parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross-validation.
文摘A set of novel graph-theoretical parameters, called the atomic distance-edge (ADE) vector, was developed. Baaed on the connecting C-C bond number between central carbon atom and the other ones, various carbon atoms of alkanes were classified as four types, i.e., type 1, 2, 3 and 4 for primary, secondary, ternary and quaternary carbon, respectively; and then four regression equations were obtained to link carbon-13 chemical shift (CS) of each type of atoms. Furthermore, these regression models were used to predict the carbon-13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results.
基金Jilin Province Science and Technology Department Major Technical Special Bidding Projects(20150203004NY)National Key R&D Projects(2017YFD0201801)
文摘为明确颗粒有机碳在土壤固碳中的作用机制,对比研究了不同有机培肥土壤颗粒有机碳的结构差异。以单施化肥处理为对照,选择了四种有机物料进行定位培肥试验,利用^(13) C NMR和红外光谱技术对比分析不同有机培肥对土壤颗粒有机碳结构的影响。结果表明:颗粒有机碳以脂肪碳和含氧基团为主,脂化度高于75%,含氧官能团含量高于50%;不同有机培肥对土壤颗粒有机碳结构的影响差异性显著,树叶培肥在提高颗粒有机碳芳香度的同时,亲水性也大幅度提高,比单施化肥处理(对照)提高了0.78%;短期内,牛粪、秸秆和树叶培肥均可提高土壤颗粒有机碳的芳香度,但从长远角度分析,牛粪和秸秆培肥更利于土壤颗粒有机碳的稳定,尤其是秸秆培肥,其颗粒有机碳的芳香度分别比对照和牛粪培肥高0.35%和0.11%,而亲水性远低于二者;红外光谱与核磁分析的结果基本一致,红外光谱可用于大量样品的颗粒有机碳结构初步筛选。
