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基于密度泛函理论的三聚氰胺质谱裂解过程研究 被引量:4
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作者 任昀 张庆合 +1 位作者 黎晓玲 杨总 《质谱学报》 EI CAS CSCD 北大核心 2016年第1期37-42,共6页
本研究运用密度泛函理论的第一性原理计算方法,在考虑准分子离子自旋的情况下,采用B3LYP/6-311++G(2d,2p)高精度基组全自由度优化了各质谱碎片准分子离子的稳定几何构型,计算了质谱分析中三聚氰胺形成的各碎片离子的键断裂能,分析了3种... 本研究运用密度泛函理论的第一性原理计算方法,在考虑准分子离子自旋的情况下,采用B3LYP/6-311++G(2d,2p)高精度基组全自由度优化了各质谱碎片准分子离子的稳定几何构型,计算了质谱分析中三聚氰胺形成的各碎片离子的键断裂能,分析了3种中间离子碎片Mulliken原子电荷分布,进而推导出三聚氰胺的质谱裂解途径。计算结果表明,三聚氰胺准分子离子m/z127通过环断裂方式逐级裂解生成m/z85和m/z68碎片离子,其中部分m/z68碎片离子进一步裂解形成m/z 43碎片离子。采用三重四极杆质谱仪,在正离子多反应监测扫描模式(MRM)下,观测到三聚氰胺质谱裂解的主要碎片离子有C_2H_5N_4^+(m/z85)、C_2H_2N_3^+(m/z68)和CH_3N_2^+(m/z 43),且其质谱峰信号强度依次减小,该现象进一步验证了裂解能理论计算的可靠性。此外,实验还发现,准分子离子的质谱裂解途径主要受碎片离子Mulliken电荷分布及其化学键相互作用强弱的影响。该方法有助于三聚氰胺结构的准确鉴定,也可为三聚氰胺的检测、研究和应用提供理论依据。 展开更多
关键词 三聚氰胺 质谱裂解过程 密度泛函理论 第一性原理
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浅析过程质谱分析仪在过程气体监测中的应用 被引量:1
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作者 霍玉美 张文军 张进伟 《仪表技术》 2018年第11期9-11,共3页
过程质谱分析仪根据质谱定性、定量分析的原理对工业过程气体进行在线监测,依据其自动化程度高、测量范围广、分析速度快、仪器稳定性高、可靠性好等特点,在石化、煤化行业广泛应用,使企业节省原料及能源、提高了生产效率、增加了经济... 过程质谱分析仪根据质谱定性、定量分析的原理对工业过程气体进行在线监测,依据其自动化程度高、测量范围广、分析速度快、仪器稳定性高、可靠性好等特点,在石化、煤化行业广泛应用,使企业节省原料及能源、提高了生产效率、增加了经济效益。过程质谱分析仪在石化、煤化行业应用的领域包括:乙烯裂解炉、环氧乙烷/乙二醇、催化剂活性评价、烯烃生产以及合成氨、甲醇装置等一些反应剧烈,需要进行快速在线分析的场合。快速、准确、全面的气体分析数据确保控制系统实时更新,从而优化生产装置,并获得最大化收益。 展开更多
关键词 过程质谱分析仪 在线监测 定量分析
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手性化合物在质谱中光学稳定性的研究
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作者 吴忆南 潘远江 陈耀祖 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2000年第1期88-90,共3页
The optical stability of chiral 2-hydroxy-2-phenylacetic acid in electron ionization mass spectrometry(EIMS) process has been detected directly by deuterium labelling technique. From the EI mass spectrum of deuterated... The optical stability of chiral 2-hydroxy-2-phenylacetic acid in electron ionization mass spectrometry(EIMS) process has been detected directly by deuterium labelling technique. From the EI mass spectrum of deuterated 2-hydroxy-2-phenylacetic acid, the major characteristic fragment ion at m/z 108(the capture of the carbonyl group) and the corresponding isotopic ion(13C) at m/z 109 can be observed, and the ratio of m/z=109 to m/z=108 is about 8%(the calculated value is 7.8%). As enolization of deuterated 2-hydroxy-2-phenylacetic acid in mass spectrometry can yield the characteristic fragment ion at m/z 109 and results in much higher ratio of 109/108 than 8%; this study shows that no enolization takes place during the EI-MS process of 2-hydroxy-2-phenylacetic acid. This results can be concluded that these compounds are optically stable in the process of instantaneous vaporization at high temperature and electron impact ionization. 展开更多
关键词 手性化合物 光学稳定性分析 质谱过程
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Expression Profile Changes of Genes Involved in Lipid Metabolism Pathway During Liver Regeneration in Mice 被引量:1
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作者 袁运生 张夕原 +3 位作者 严德珺 杨婷旭 郜尽 俞雁 《Agricultural Science & Technology》 CAS 2009年第2期41-45,共5页
[ Objective ] The aim of the research was to study the expression profile changes of genes involved in lipid metabolism pathway during liver regeneration in mice. [ Method] The CCI4 induced mouse model of liver regene... [ Objective ] The aim of the research was to study the expression profile changes of genes involved in lipid metabolism pathway during liver regeneration in mice. [ Method] The CCI4 induced mouse model of liver regeneration was established and the total RNA was isolated from liver tissue of mouse. Then the changes of genes involved in lipid metabolism pathway during different stages of liver regeneration were detected through micro-array chip gene technique and their specific functions were also analyzed. [ Result] Dudng the process of liver regeneration, the expression level of 98 genes involved in lipid metabolism pathway changed, which were divided into eight groups according to change trend. In the mass, the expression of genes was inhibited in the early stage and up-regulated in the late phase. And the gene expression associated with fatty acid synthesis pathway was mainly up-regulated while the catabolic pathway did not change significantly. Most of genes involved in bile acid synthesis pathway were suppressed before 4.5 d and up-regulated after 4.5 d or 7 d. [ Conclusion] During the process of liver regeneration, the genes associated with lipid metabolism are expressed in different trends, and this data should provide a specific range of genes for further studying the regulation effect of lipid metabolism related pathway on liver regeneration. 展开更多
关键词 Upid metabolism Gene expression profiles Liver regeneration Micro-array chip
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尾气分析在发酵食品行业中的应用 被引量:2
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作者 董克武 黎路 《食品与机械》 CSCD 北大核心 2015年第1期235-237,共3页
发酵尾气在线监测对于发酵食品的品质控制、产量提高具有重要意义。对发酵尾气数据进行分析,不仅可以了解发酵的状态和进程,判断底物消耗,还能帮助判断发酵终点。文章介绍了常用的尾气分析方法以及目前尾气分析在氨基酸、有机酸、酶制... 发酵尾气在线监测对于发酵食品的品质控制、产量提高具有重要意义。对发酵尾气数据进行分析,不仅可以了解发酵的状态和进程,判断底物消耗,还能帮助判断发酵终点。文章介绍了常用的尾气分析方法以及目前尾气分析在氨基酸、有机酸、酶制剂等发酵食品中的应用情况。过程气体质谱分析仪是一种高精度、实时的在线气体分析仪器,具有可监测通道数多、长期稳定性好等特点,对于食品发酵过程尾气监测具有极大的应用潜力。 展开更多
关键词 尾气分析 发酵食品 过程气体质谱分析仪 在线监测
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Properties of fluoride film and its effect on electroless nickel deposition on magnesium alloys 被引量:4
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作者 刘新宽 刘子利 +3 位作者 刘平 向阳辉 胡文斌 丁文江 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2010年第11期2185-2191,共7页
The physical characteristics and microstructure of the fluoride film formed during activation were investigated using SEM,XPS and SAM,and its stability in electroless nickel(EN) bath was analyzed.The effects of the fl... The physical characteristics and microstructure of the fluoride film formed during activation were investigated using SEM,XPS and SAM,and its stability in electroless nickel(EN) bath was analyzed.The effects of the fluoride film on EN deposition were studied additionally.The results show that the fluoride film on magnesium alloys is a kind of porous film composed of MgF2 with thickness of 1.6-3.2 μm.The composition of the activation bath and pretreatment of EN processing have influence on the composition of the fluoride film.The fluoride is stable and dissolves little in EN bath;as a result,the fluoride film can protect magnesium substrate from the corrosion of EN bath.The composition of fluoride determines the initial deposition of EN and part of the fluoride film finally exists as inclusion in EN coating. 展开更多
关键词 magnesium alloys electroless nickel plating fluoride film
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Characterization of Lignins Isolated from Alkali Treated Prehydrolysate of Corn Stover 被引量:7
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作者 雷鸣柳 张红漫 +3 位作者 郑洪波 李媛媛 黄和 徐蓉 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2013年第4期427-433,共7页
Lignins were isolated and purified from alkali treated prehydrolysate of corn stover. The paper presents the structural features of lignins in a series purification processes. Fourier transform infrared spectroscopy, ... Lignins were isolated and purified from alkali treated prehydrolysate of corn stover. The paper presents the structural features of lignins in a series purification processes. Fourier transform infrared spectroscopy, ultraviolet-vis spectroscopy and proton nuclear magnetic resonance spectroscopy were used to analyze the chemical structure. Thermogravimetric analysis was applied to follow the thermal degradation, and wet chemical method was used to determine the sugar content. The results showed that the crude lignin from the prehydrolysate of corn stover was a heterogeneous material of syringyl, guaiacyl and p-hydroxyphenyl units, containing associated polysaccharides, lipids, and melted salts. Some of the crude lignin was chemically linked to hemicelluloses (mainly xylan). The lipids in crude lignin were probably composed of saturated and/or unsaturated long carbon chains, fatty acids, tdterpenols, waxes, and derivatives of aromatic. The sugar content of purified lignin was less than 2.11%, mainly composed of guaiacyl units. DTGmax of purified lignin was 359 ℃. The majority of the hydroxyl groups were phenolic hydroxyl groups. The main type of linkages in purified lignin was β-O-4. Other types of linkages included β-5, β-β and α-O-4. 展开更多
关键词 lignin structure cellulose ethanol alkaline pretreatment corn stover PURIFICATION
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Pyrolysis of Agroindustrial Residues of Coffee, Sugarcane Straw and Coconut-Fibers in a Semi-pilot Plant for Production of Bio-oils: Gas Chromatographic Characterization
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作者 Mozart D. Bispo Jamilly Andressa Santos Barros +4 位作者 Debora Tomasini Carmem Primaz Elina B. Caramao Claudio Dariva Laiza C. Krause 《Journal of Earth Science and Engineering》 2016年第5期235-244,共10页
Microbial, vegetal or animal organic matter, which has potential to be transformed into energy, is considered biomass. Among the various alternative energy sources, biomass is the only one with the possibility of gene... Microbial, vegetal or animal organic matter, which has potential to be transformed into energy, is considered biomass. Among the various alternative energy sources, biomass is the only one with the possibility of generating a class of substances of interest for fine chemistry (ketones, aldehydes, alcohols, phenols, etc.). From biomass, it is possible to produce bio-oil using pyrolysis, a thermodegradation process. The quality of the bio-oil depends on the process conditions (pyrolysis temperature, heating temperature, etc.) and biomass used. In this paper, the pyrolysis (using a fixed bed reactor) of three biomasses (coconut fiber, coffee grounds and sugar cane straw) is studied. The results indicated that the bio-oil yields for all biomass were similar, approximately 37%. The chemical profile obtained by gas chromatography coupled with mass spectrometry (GC/qMS) showed high amounts of fatty acids in the coffee grounds bio-oil and aliphatic and aromatic hydrocarbons in coconut fiber bio-oil, whereas guaiacols were the predominant components of the sugar cane straw bio-oil. 展开更多
关键词 PYROLYSIS GC/qMS Biomass coconut fiber coffee grounds sugarcane straw.
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Multiple sulfur and oxygen isotope compositions in Beijing aerosol 被引量:5
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作者 GUO ZhaoBing WU MengLong +2 位作者 LIU FengLing WEI Ying LI DongFang 《Science China Earth Sciences》 SCIE EI CAS 2014年第11期2671-2675,共5页
Multiple sulfur isotopes (32S, 335, 345, 365) and oxygen isotopes (160, 180) in Beijing aerosols were measured with MAT-253 isotope mass spectrometer. The δ345 values of Beijing aerosol samples range from 1.68%o ... Multiple sulfur isotopes (32S, 335, 345, 365) and oxygen isotopes (160, 180) in Beijing aerosols were measured with MAT-253 isotope mass spectrometer. The δ345 values of Beijing aerosol samples range from 1.68%o to 12.57%o with an average value of 5.86%0, indicating that the major sulfur source is from direct emission during coal combustion. The c5180 values vary from -5.29%0 to 9.02%0 with an average value of 5.17%o, revealing that the sulfate in Beijing aerosols is mainly composed of the secondary sulfate. The main heterogeneous oxidation of SO2 in atmosphere is related to H202 in July and August, whereas H202 oxidation and Fe3+ catalytic oxidation with SO2 exist simultaneously in September and October. Remarkable sulfur iso- tope mass-independent fractionation effect is found in Beijing aerosols, which is commonly attributed to the photochemical oxidation of SO2 in the stratosphere. In addition, thermochemical reactions of sulfur-bearing compounds might be also a source of sulfur isotope anomalies based on the correlation between A335 and CAPE. 展开更多
关键词 Beijing aerosol multiple sulfur isotope oxygen isotope mass-independent fractionation
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Inactivating SARS-CoV-2 by electrochemical oxidation
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作者 Yunchuan Tu Wei Tang +11 位作者 Liang Yu Zheyi Liu Yanting Liu Huicong Xia Haiwei Zhang Shiyun Chen Jia Wu Xiaoju Cui Jianan Zhang Fangjun Wang Yangbo Hu Dehui Deng 《Science Bulletin》 SCIE EI CSCD 2021年第7期720-726,M0004,共8页
Fully inactivating SARS-Co V-2, the virus causing coronavirus disease 2019, is of key importance for interrupting virus transmission but is currently performed by using biologically or environmentally hazardous disinf... Fully inactivating SARS-Co V-2, the virus causing coronavirus disease 2019, is of key importance for interrupting virus transmission but is currently performed by using biologically or environmentally hazardous disinfectants. Herein, we report an eco-friendly and efficient electrochemical strategy for inactivating the SARS-Co V-2 using in-situ formed nickel oxide hydroxide as anode catalyst and sodium carbonate as electrolyte. At a voltage of 5 V, the SARS-Co V-2 viruses can be rapidly inactivated with disinfection efficiency reaching 95% in only 30 s and 99.99% in 5 min. Mass spectrometry analysis and theoretical calculations indicate that the reactive oxygen species generated on the anode can oxidize the peptide chains and induce cleavage of the peptide backbone of the receptor binding domain of the SARS-Co V-2 spike glycoprotein, and thereby disables the virus. This strategy provides a sustainable and highly efficient approach for the disinfection of the SARS-CoV-2 viruliferous aerosols and wastewater. 展开更多
关键词 Electrochemical oxidation Reactive oxygen specie Receptor binding domain SARS-Co V-2
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