Weighted two-band target entropy minimization for the reconstruction of pure component mass spectra: Simulation studies and the application to real systems

A method is proposed, on the basis of a recently developed algorithm--Band Target Entropy Minimization (BTEM)--to reconstruct mass spectra of pure components from mixture spectra. This method is particular useful in dealing with spectral data with discrete features (like mass spectra). Compared to the original BTEM, which has been applied to differentiable spectroscopies such as Fourier-transfer infrared spectroscopy (FTIR), ultraviolet (UV), Raman, and nuclear magnetic resonance (NMR), the latest modifications were obtained through: (1) Reformulating the objective function using the peak heights instead of their derivatives; (2) weighting the abstract vector VT to reduce the effect of noise; (3) using a two-peak targeting strategy (tBTEM) to deal with strongly overlapping peaks; and (4) using exhaustive search to locate all the component spectra. A set of 50 multi-component mass spectra was generated from ten reference experimental pure component spectra. Many of the compounds chosen have common MS fragments and therefore, many of the pure component spectra have considerable intensity in same data channels. In addition, a set of MS spectra from a real system with four components was used to examine the newly developed algorithm. Successful reconstruction of the ten component spectra of the simulated system and the four component spectra of the real system was rapidly achieved using the new tBTEM algorithm. The advantages of the new algorithm and its implication for rapid system identification of unknown mixtures are readily apparent.     

Synthesis of (s)-(-)-Benzyl-2-tert-butoxycarbonyl amino-4-iodobutyrate

The proteinogenic (-amino acids constitute an important section of the "chiral pool", being inexpensive in the L-form (but available if necessary as the D enantiomers), structurally varied and chemically versatile1, they are useful starting materials for chiral reagents, auxiliaries and ligands2. Any high-yielding transformation of an (-amino acids which proceeds without racemization is thus of potential importance, especially if it generates another reactive center and may be applied to the s…     

LiCl—HOAc和LiCl—HOAc—H2O体系（25℃）相图

测定了LiCl-HOAc和LiCl-HOAc-H_2O体系25℃时的溶度,绘制了溶度图.在LiCl-HOAc体系的相图中有LiCl及LiCl·1/2HOAc2种固相,后者是固液异成分化合物,体系中未发现LiCl·5HOAc或LiCL·HOAc的生成.LiCl-HOAc-H_2O体系25℃时的相图中有3种固相,即LiCl·H_2O、LiCl和LiCl·(1/2)HOAc.相变LiCl·H_2O→LiCl→LiCl·(1/2)HOAc表明HOAc在该三元体系中具有盐溶、脱水和溶剂合3种作用.此结果提供了一种制备无水LiCl的新方法.     

基于荧光熄灭的二氧化硫选择性光化学敏感膜的研究

本文基于二氧硫对固定于增塑的聚氯乙烯膜上的芳香稠环化合物蒽的荧光熄灭，研制了二氧化硫选择性光化学敏感膜，经过组成优化 的敏感膜测定二氧化硫的浓度范围为6．59×10^-3-5.23×10^-1mol/L，校正曲线与理论推导的模拟曲线相吻合，且荧光信号具有较高的重现性，信号响应时间为5－30s.     

AROMATIC AND HETEROCYCLIC NITRILES AND THEIR POLYMERS ⅩⅧ. THE POLYMERIZATION KINETICS OF BENZONITRILE CATALYZED BY METAL ACETYLACETONATE

The bulk polymerization of benzonitrile catalyzed by Co(Ⅱ), Co(Ⅲ) and Fe(Ⅲ) acetylacetonate was studied. The results of kinetics study show that the rate of polymerization was proportional to first power of the concentration of catalyst and second power of the concentration of monomer.     

丙氨酰-谷氨酰胺的简便有效合成

谷氨酰胺 (Ｇｌｎ)是肠道必需氨基酸 ,是肠粘膜细胞氧化的重要燃料。肠粘膜缺乏Ｇｌｎ将严重损伤肠屏障功能 ,创伤性休克及化疗应激可加重损害 ,导致肠粘膜萎缩 ,肠道细菌移位 ,甚至促发脓毒症和多器官功能不全 (ＭＯＤＳ) [1] 。但Ｇｌｎ性质不稳定 ,不能耐高温消毒 ,因此 ,一般氨基酸制剂不含Ｇｌｎ。Ａｌａ Ｇｌｎ为Ｇｌｎ代谢前体 ,溶解度高 ,性质较Ｇｌｎ稳定 ,能耐受热灭菌 ,在体内数分钟即分解出Ｇｌｎ ,能部分补偿肠道所需Ｇｌｎ ,减少严重创伤及腹腔注射化疗药物 5 氟尿嘧啶 (5 ＦＵ)引发的小肠粘膜形态功能改变 ,细菌移位 ,降低…     

PREPARATION AND STUDY ON SILICONE ACRYLATE MICRO-EMULSION OF MULTIPOLYMER

A silicone acr3,1ate micro-emulsion of multipolymer was prepared by seed emulsion polymeri.Tation. The effects of polymerization process, emulsifier rate and amount, initiator rate and amounl, polymerization temperalure, functional monomers, titration time on performances of emulsion have been discussed in detail.     

N溴代丁二酰亚胺氧化醇反应的热动力学研究

氧化反应是有机化学中的一种重要反应类型,也是有机化学、化学工程和生物学家们研究的重点之一.但因其机理复杂,至今未见到用热动力学理论探索氧化反应体系的报道. N溴代丁二酰亚胺(NBS)是良好的溴化试剂,在不同反应条件下,它既可和不饱和键发生加成反应,也可在水溶液中作为次溴酸的来源,还可作为有效的氧化剂和脱氢剂.Reich和Reichstein首先报道了用N溴代乙酰亚胺将仲醇缓慢氧化为酮,Fieser等人报道了NBS的氧化作用.本文用RD-1型热导式自动量热计研究了35℃下NBS氧化异丙醇及环己醇2个反应体系,计算了反应速率常数,对反应的动力学及其机理提出了较合理的解释.     

Bentone-34/OV-1毛细管柱的研制及其分离性能

自行研制了Bentone-34/OV-1高效石英毛细管气相色谱柱,并利用该柱分别对二甲苯、二氯苯和二氯甲苯异构体3种体系进行分析.在选用的色谱条件下,难分离物质对二甲苯和间二甲苯分离度达3;间二氯苯和对二氯苯分离度达1 3.结果表明该柱具有分离效果好,分析速度快的优点.