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41.
This study aimed to carry out complete 1H and 13C NMR assignment of 13 protobassic acid saponins, including arganins A–C ( 1 – 3 ) and F ( 4 ), butyrosides B–D ( 5 – 7 ), tieghemelin ( 8 ), 3′-O-glucosyl-arganin C ( 9 ), Mi-saponins A–C ( 10 – 12 ), and mimusopsin ( 13 ), recorded in methanol-d4. This was accomplished by the analysis of high-resolution one-dimensional (1D) NMR (1H and 13C), two-dimensional (2D) NMR (1H–1H COSY, HSQC, and HMBC), and selectively excited 1D TOCSY spectra. Before this study, 1H and 13C NMR data of arganins A–C ( 1 – 3 ) and F ( 4 ) were partially assigned. Our effort leads to their complete assignment, especially the glycon residue, and revises some reported data. Some revisions of the 1H and 13C NMR data in the glycon part of butyroside C ( 6 ), tieghemelin ( 8 ), Mi-saponin A ( 10 ), and mimusopsin ( 13 ) were made. Those data of butyrosides B and D ( 5 & 7 ) and Mi-saponin B ( 11 ), which had not been recorded in methanol-d4, are provided. In addition, the 1H and 13C NMR data of Mi-saponin C ( 12 ) are reported for the first time. These data, being recorded in methanol-d4, should be more friendly for use as a reference for identifying the related triterpenoid saponins. 相似文献
42.
Compound annotation using MS/MS data is the major bottleneck in interpretation of mass spectrometry data during non-targeted screening and suspect screening exposomics studies. Apart from compound identification using available databases or mass spectral libraries, the true challenge comes when completely new compounds have to be identified. Along with recent advances in MS instrumentation that set grounds to a new revolutionary age in environmental exposomics, a multitude of cheminformatics annotation approaches has been developed. Herein, we review the basic principles of the cutting-edge cheminformatics MS-based approaches employed in eco-exposome annotation.We give a solid background discussing the eco-exposome concept in relation to the advances in MS instrumentation, and define the three crucial cheminformatics tasks used in the eco-exposome annotation: molecular formula assignment, compound prioritization and compound annotation. The basic principles of compound annotation are discussed, which are based on three approaches of utilizing structural information inherent to MS data. These involve direct, indirect and joint annotation approaches. We assess their performance through the ability to annotate eco-exposome constituents. We discuss future perspectives and give directions to new annotation strategies and performance evaluation protocols aiming to solve current issues hampering the incorporation of cheminformatics annotation approaches in regular eco-exposome annotation workflows. 相似文献
43.
脯氨酸类衍生物结构独特,鲜有报道利用核磁共振(nuclear magnetic resonance,NMR)技术对氨基酸的手性进行鉴别.利用多种NMR技术:1H NMR、1H-1H同核位移相关谱(1H-1H COSY)、1H-1H质子全相关谱(1H-1H TOCSY)、1H-1H核Overhauser效应谱(1H-1H NOESY)、13C NMR、无畸变的极化转移增强法(DEPT135°)、1H-13C检出1H的异核单量子相干(1H-13C HSQC)和1H-13C检出1H的异核多键相关(1H-13C HMBC),对脯氨酸类N-酰胺衍生物两种构象异构体的1H和13C NMR进行了全归属,确定了室温下在二甲基亚砜(DMSO)中L型和D型的顺反异构体以相同的比例同时存在. 相似文献
44.
非平衡指派问题是最优平衡指派问题的推广与深化,在航空机务维修工作中,维修任务的合理配置对及时完成维修任务,保障训练作战计划非常重要.本文从装备完好率和人力资源的优化配置角度出发,按照不考虑维修任务等待时间和考虑维修任务等待时间两种情况分别建立了非平衡指派优化模型,并给出了这两种情况下效益矩阵的构造方法,进而将优化模型转化为最优平衡指派模型进行求解,从而为航空机务维修工作中维修人员的优化配置提供了一种科学、合理的决策方法. 相似文献
45.
The sequence structures of emulsion-processed SBR and solution-processed (by lithium catalyst) SBR were investigated by ~(13)C-NMR spectroscopy. Seventeen peaks within unsaturated carbon region were recorded under the adopted experimental conditions. Assignments for these peaks were made by empirical-parameter-evaluation method. 相似文献
46.
Short-wave near-infrared spectroscopy analysis of major compounds in milk powder and wavelength assignment 总被引:7,自引:0,他引:7
In this study, short-wave near-infrared (NIR) spectroscopy at 800–1050 nm region was investigated for the analysis of main compounds in milk powder. Through quantitative analysis, the feasibility is further demonstrated for the simultaneous measurement of fat, proteins and carbohydrate in milk powder. Two models, partial least-squares and least-squares support vector machine, were compared and utilized for regression coefficients and loading weights. The affect of standard normal variate spectral pretreatment to model performance was evaluated. Based on the resulted coefficients and loading weights, interesting wavelength regions of nutrition in milk powder are screened and the assignment of all specific wavelengths is firstly proposed in the details associated with chemical base. Instead of the whole short-wave NIR spectral data, these assigned wavelengths which can be reliably exploited were used for the content determination. Compared with other spectroscopy technique, assigned short-wave NIR spectral wavelengths did a good work. Determination coefficients for prediction are 0.981, 0.984, and 0.982, respectively for three components. The proposed wavelength assignment in the short-wave NIR region could be used for the component contents determination of milk powder, and could be as a guidance to interpret the spectra of milk powder. 相似文献
47.
随机交通均衡配流模型及其等价的变分不等式问题 总被引:7,自引:0,他引:7
本文讨论了交通网络系统的随机用户均衡原理的数学表述问题.在路段出行成本是流量的单调函数的较弱条件下,对具有固定需求和弹性需求的模式,首次证明了随机均衡配流模型可表示为一个变分不等式问题,同时也说明了该变分不等式问题与相应的互补问题以及一个凸规划问题之间的等价关系. 相似文献
48.
49.
《光谱学快报》2013,46(5):647-663
The normal coordinate analysis of the title complex, 1,2-bis(2-formylglycinebenzenesulfenyl) ethane Pd(II) dichloride has been carried out by using the Urey-Bradley force field. According to the molecular structure determined by x-ray crystallographic analysis, 182 internal coordinates were established and 112 theoretical vibration frequencies agree well with the observed values with the average difference of 2.53 cm?1 and the maximum deviation of 16.0 cm?1. 相似文献
50.
We study bicriteria problems of minimizing maximum tardiness and total due date assignment cost in various scheduling environments. We assume that each job can be assigned a different due date without any restriction, and that each due date assignment cost is a non-decreasing function of the quoted due date. We settle the complexity of most of the problems studied by either proving that they are NP-hard or finding a polynomial time solution for them. We also include approximation and non-approximability results for several parallel-machine problems. 相似文献