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81.
Currently, feature annotation remains one of the main challenges in untargeted metabolomics. In this context, the information provided by high-resolution mass spectrometry (HRMS) in addition to accurate mass can improve the quality of metabolite annotation, and MS/MS fragmentation patterns are widely used. Accurate mass and a separation index, such as retention time or effective mobility (μeff), in chromatographic and electrophoretic approaches, respectively, must be used for unequivocal metabolite identification. The possibility of measuring collision cross-section (CCS) values by using ion mobility (IM) is becoming increasingly popular in metabolomic studies thanks to the new generation of IM mass spectrometers. Based on their similar separation mechanisms involving electric field and the size of the compounds, the complementarity of DTCCSN2 and μeff needs to be evaluated. In this study, a comparison of DTCCSN2 and μeff was achieved in the context of feature identification ability in untargeted metabolomics by capillary zone electrophoresis (CZE) coupled with HRMS. This study confirms the high correlation of DTCCSN2 with the mass of the studied metabolites as well as the orthogonality between accurate mass and μeff, making this combination particularly interesting for the identification of several endogenous metabolites. The use of IM-MS remains of great interest for facilitating the annotation of neutral metabolites present in the electroosmotic flow (EOF) that are poorly or not separated by CZE. 相似文献
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83.
Lü Renqing ZHANG Hongyu QIU Guangmin LIU Chenguang College of Chemistry Chemical Engineering China University of Petroleum 《Chinese Journal of Reactive Polymers》2005,(Z1)
1. INTRODUCTION Chitin, the most abundant natural amino polysaccharide and estimated to be produced annually almost as much as cellulose, is well known to consist of 2-acetamido-2-deoxy-β-D- glucose through α, β(1→4) linkage. Chitin is the major source of surface pollution in coastalareas. Chitosan is the N-deacetylated derivative of chitin and their structures are shown in Fig. 1. Fig. 1 Structures of Chitin and Chitosan Because of the excellent properties such as biocompatibility… 相似文献
84.
《Electroanalysis》2004,16(8):650-655
An analytical solution is developed for heterogeneous ECE processes occurring at channel electrode surface for both laminar and turbulent flow. The solution explicitly links the behavior of ECE processes and the parameters. A simple expression of the effective number of electrons transferred, covering all the reaction rate constants and different diffusion coefficients of the reactant A and the intermediate product B, is obtained. Excellent agreement with previous numerical and analytical results is shown . Parametric studies illustrate the effects of diffusion coefficients, hydrodynamic factors and reaction rate constants on the effective number of electrons transferred and the currents. 相似文献
85.
The glass-transition temperature and non-isothermal crystallization of poly(trimethylene terephthalate)/poly(ethylene 2,6-naphthalate) (PTT/PEN) blends were investigated by using differential scanning calorimeter (DSC). The results suggested that the binary blends showed different crystallization and melting behaviors due to their different component of PTT and PEN. All of the samples exhibited a single glass-transition temperature, indicating that the component PTT and PEN were miscible in amorphous phase. The value of Tg predicted well by Gordon-Taylor equation decreased gradually with increasing of PTT content. The commonly used Avrami equation modified by Jeziorny, Ozawa theory and the method developed by Mo were used, respectively, to fit the primary stage of non-isothermal crystallization. The kinetic parameters suggested that the PTT content improved the crystallization of PEN in the binary blend. The crystallization growth dimension, crystallization rate and the degree of crystallinity of the blends were increased with the increasing content of PTT. The effective activation energy calculated by the advanced iso-conversional method developed by Vyazovkin also concluded that the value of Ea depended not only on the system but also on temperature, that is, the binary blend with more PTT component had higher crystallization ability and the crystallization ability is increased with increasing temperature. The kinetic parameters U* and Kg were also determined, respectively, by the Hoffman-Lauritzen theory. 相似文献
86.
87.
Formulae for calculating the analytic gradients of the exchange-repulsion energy in the general effective fragment potential (EFP2) method are derived and implemented using a direct differentiation approach. The timings for the exchange repulsion gradient evaluations are approximately three times longer than the energy evaluations, orders of magnitude faster than a previous implementation. Since the direct differentiation approach is not approximate, the gradients can be used with confidence in molecular dynamics and Monte Carlo simulations with the EFP2 method. 相似文献
88.
低压离子色谱法测定土壤中速效钾 总被引:1,自引:0,他引:1
通常对土壤中速效钾的测定方法所用仪器昂贵。而低压离子色谱分析仪结构简单,操作简便,速度快,灵敏度高,价格低[1]。本文通过试验,确立了低压离子色谱法测定土壤速效钾的最佳条件,对实际样品的测定结果与推荐值呈显著相关性。1 实验部分土壤经风干、研磨,过100目土壤筛,测定其水份系数[2],贮存于密闭玻璃瓶内备用。准确称取2 0000g土样于50ml烧杯内,加20ml提取剂(0 05mol/LHCl+0 0125mol/LH2SO4),摇匀,25℃提取25分钟,离心分离。连接色谱仪、记录仪、蠕动泵(图1)。自制2J 3低压离子色谱仪,量程10×10μs,蠕动泵流速10刻度,记录仪量… 相似文献
89.
In recent years a two-scale expansion was established to study reactions of the type NN→NNπ within chiral perturbation theory. Then the diagrams of some subclasses that are invariant under the choice of the pion field no longer appear at the same chiral order. In this Letter we show that the proposed expansion still leads to well defined results. We also discuss the appropriate choice of the heavy baryon propagator. 相似文献
90.