Dependence of Decamethylcyclopentasiloxane (DMCPS) Dissociation on Ionized Energy by Using Quadrupole Mass Spectrum

Dependence of decamethylcyclopentasiloxane （DMCPS） organosilicon dissociation on ionized energy in the energy range of 25 eV to 70 eV is investigated by using a quadrupole mass spectrometry. At the ionized energy below 55 eV, the dissociation of DMCPS is dominant. As the ionized energy is above 55 eV, the DMCPS dissociation achieves the maximum cross section, while the fragments from the DMCPS dissociation can further dissociate, which leads to a different ingredient of fragments. At the lower ionized energy of 25 eV, the main fragments are SiOC2H＋, SiCH＋, Si＋, O＋ and CH＋ ions, which shows an important effect on the SiCOH low-k film deposition.

Towards the understanding of 1^1 p1 meson mass spectrum

Based on the meson-meson mixing and Regge trajectory, this paper establishes the mass relations which can describe the mass spectrum of 1^1 P1 meson state. Using these mass relations, it obtains the mass of K1B, hi （1380） and hc（1P） to be 1358.5MeV, 1468 MeV and 3543.9 MeV, respectively. The results are compared with other theoretical results and should be tested by experiments in the future.

Vector Boson Mass Spectrum from Extra Dimension

Based on the mechanism for mass creation in the space-time with extradimensions proposed in our previous work, (arXiv: 1301.1405 [hep-th] 2013) we consider now the mass spectrum of vector bosons in extradimensions. It is shown that this spectrum is completely determined by some function of compactification length and closely related to the metric of extradimensions.

Mass Spectrum of Dirac Equation with Local Parabolic Potential

In this paper, we solve the eigen solutions to the Dirac equation with local parabolic potential which is approximately equal to the short distance potential generated by spinor itself. The energy spectrum is quite different from that with Coulomb potential. The mass spectrum of some bary-ons is similar to this one. The angular momentum-mass relation is quite similar to the Regge trajectories. The parabolic potential has a structure of asymptotic freedom near the center and confinement at a large distance. So, the results imply that, the local parabolic potential may be more suitable for describing the nuclear potential. The procedure of solving can also be used for some other cases of Dirac equation with complicated potential.

Screening and analysis of key active constituents in Guanxinshutong capsule using mass spectrum and integrative network pharmacology

Guanxinshutong capsule(GXSTC) is an effective and safe traditional Chinese medicine used in the treatment of cardiovascular diseases(CVDs) for many years. However, the targets of this herbal formula and the underlying molecular mechanisms of action involved in the treatment of CVDs are still unclear. In the present study, we used a systems pharmacology approach to identify the active ingredients of GXSTC and their corresponding targets in the calcium signaling pathway with respect to the treatment of CVDs. This method integrated chromatographic techniques, prediction of absorption, distribution, metabolism, and excretion, analysis using Kyoto Encyclopedia of Genes and Genomes, network construction, and pharmacological experiments. 12 active compounds and 33 targets were found to have a role in the treatment of CVDs, and four main active ingredients, including protocatechuic acid, cryptotanshinone, eugenol, and borneol were selected to verify the effect of(GXSTC) on calcium signaling system in cardiomyocyte injury induced by hypoxia and reoxygenation. The results from the present study revealed the active components and targets of GXSTC in the treatment of CVDs, providing a new perspective to enhance the understanding of the role of the calcium signaling pathway in the therapeutic effect of GXSTC.

Mass spectrum and strong decays of strangeonium in a constituent quark model

In this work we calculate the mass spectrum of strangeonium up to the 3D multiplet within a nonrelativistic linear potential quark model.Furthermore,using the obtained wave functions,we also evaluate the strong decays of the strangeonium states with the ^3P_0 model.Based on our successful explanations of the well established states φ(1020) , φ(1680) , h_1(1415) , f'_2(1525) ,and φ_3(1850) ,we further discuss the possible assignments of strangeonium-like states from experiments by combining our theoretical results with observations.It is found that some resonances,such as f_2(2010) and f_2(2150) ,listed by the Particle Data Group,and X(2062) and X(2500) ,newly observed by BESIII,may be interpreted as strangeonium states.The possibility of φ(2170) as a candidate for φ(3S) or φ(2D) cannot be excluded.We expect our results to provide useful references for looking for the missing s\bar{s} states in future experiments.

Sensitized photo-redox reaction——Ⅶ.The Synthesis,FAB mass spectrum,stationary absorption,emission,transient absorption spectra,redox potential of dihydroxy-tin(Ⅳ)-mesoporphyrin dimethyl ester and its sensitized photo-reduction of methyl viologen

In DMSO/water(4:1),photolysis of the dihydroxy-Sn(IV)-rnesoporphyrin dimethyl ester (SnP)/methyl viologen(MV^(2+))/ethylene diamine tetraacetic acid(EDTA)ternary system produces methyl viologen cation radical with a quantum yield of 0.67,much higher than that of systems with other metal complexes of rnesoporphyrin dimethyl ester.Neither EDTA nor MV^(2+) quenches the stationary fluorescence of SnP,implying that the reaction does not take place at the singlet state.With flash photolysis we obtain the T-T absorption spectrum of SnP(λ_(max)-440 nm).By following the decay of this absorption,the triplet life time of SnP is estimated to be 41 μs.The life time is related to the concentration of either MV^(2+) or EDTA.Good linear relationships are obtained by plotting τ_0/τ vs.the concentration of MV^(2+) or EDTA(Stern-Volmer plot),from which we determine the quenching constants:k_q(MV^(2+))=5.5×10~7 mol^(-7) s^(-1);kq(EDTA)=2.7×10~7 mol^(-1),s^(-1).The data suggests that upon photolysis of the above ternary system,both oxidative quenching and reductive quenching of the triplet state of the sensitizer are occurring.From the measured phosphorescence spectrum(λ_(max) 704nm)and the ground state redox potentials (E_(1/2)^(red)～-0.84V,E_(1/2)^(ox)～ Ag/AgCl,KCl(sat.)),we obtain the redox potential of triplet SnP to be E (P^+/P)～-0.33 V, E(P/P-)～+0.92 V.Matching this data with the redox potential of MV^(2+) and EDTA,we establish the fact that during the photolysis of the SnP/MV^(2+)/EDTA ternary system,both oxidative and reductive quenching are thermodynamically favorable processes.This is also the reason why the SnP sensitized reaction is much more efficient relative to other mesoporphyrin derivatives.

Spectrum-effect relationship between HPLC fingerprints and bioactive components of Radix Hedysari on increasing the peak bone mass of rat

The traditional Chinese medicine of Radix Hedysari plays an important role in invigorating gas for ascending, benefiting blood for promoting production of fluid, and promoting circulation for removing obstruction in collaterals, which is consistent with the principle of treatment for osteoporosis. This study is designed to investigate the bioactive components on increasing peak bone mass (PBM) by exploring the spectrum-effect relationship between chromatography fingerprints and effect. Multiple indicators are selected to evaluate the pharmacological activity. In fingerprints, 21 common peaks are obtained, five of which are identified. Furthermore, gray relational analysis (GRA) is a quantitative method of gray system theory and is used to describe the correlation degree of common peaks and pharmacological activities with relational value. 21 components are then divided into three different regions, of which ononin and calycosin play an extremely significant role in increasing PBM. In addition, factor analysis and hierarchical cluster analysis (HCA) are used to screen the optimal producing area for Radix Hedysari. This provides a comprehensive and efficient method to improve the quality evaluation of Radix Hedysari, confirming the bioactive components for PBM-enhancement and further develop its medicinal value.

Unraveling the mechanism of malancao in treating ulcerative colitis:A multi-omics approach

BACKGROUND Malancao(MLC)is a traditional Chinese medicine with a long history of utilization in treating ulcerative colitis(UC).Nevertheless,the precise molecular mechanisms underlying its efficacy remain elusive.This study leveraged ultrahigh-performance liquid chromatography coupled with exactive mass spectrometry(UHPLC-QE-MS),network pharmacology,molecular docking(MD),and gene microarray analysis to discern the bioactive constituents and the potential mechanism of action of MLC in UC management.AIM To determine the ingredients related to MLC for treatment of UC using multiple databases to obtain potential targets for fishing.METHODS This research employs UHPLC-QE-MS for the identification of bioactive compounds present in MLC plant samples.Furthermore,the study integrates the identified MLC compound-related targets with publicly available databases to elucidate common drug disease targets.Additionally,the R programming language is utilized to predict the central targets and molecular pathways that MLC may impact in the treatment of UC.Finally,MD are conducted using AutoDock Vina software to assess the affinity of bioactive components to the main targets and confirm their therapeutic potential.RESULTS Firstly,through a comprehensive analysis of UHPLC-QE-MS data and public database resources,we identified 146 drug-disease cross targets related to 11 bioactive components.The Gene Ontology and Kyoto Encyclopedia of Genes and Genomes analysis highlighted that common disease drug targets are primarily involved in oxidative stress management,lipid metabolism,atherosclerosis,and other processes.They also affect AGE-RAGE and apoptosis signaling pathways.Secondly,by analyzing the differences in diseases,we identified key research targets.These core targets are related to 11 active substances,including active ingredients such as quercetin and luteolin.Finally,MD analysis revealed the stability of compound-protein binding,particularly between JUNLuteolin,JUN-Quercetin,HSP90AA1-Wogonin,and HSP90AA1-Rhein.Therefore,this suggests that MLC may help alleviate intestinal inflammation in UC,restore abnormal lipid accumulation,and regulate the expression levels of core proteins in the intestine.CONCLUSION The utilization of MLC has demonstrated notable therapeutic efficacy in the management of UC by means of the compound target interaction pathway.The amalgamation of botanical resources,metabolomics,natural products,MD,and gene chip technology presents a propitious methodology for investigating therapeutic targets of herbal medicines and discerning novel bioactive constituents.

基于MassARRAY平台的人血小板抗原基因分型的质谱检测方法

目的:建立基于MassARRAY质谱iPLEX分析技术的人血小板抗原(human platelet antigen,HPA)基因分型方法。方法:通过文献检索HPA1-29W系统的单核苷酸多态性突变或缺失位点的信息,确定35个目的基因突变位点,按MassARRAY突变位点标示方法、引物设计固定格式和引物设计软件在线设计90条引物(正、反向扩增引物和延伸引物各30条),以12个插入HPA1-29W野生型和突变型序列的合成质粒以及50例已知HPA分型的献血者样本进行扩增和质谱检测,分析灵敏度、特异度和重复性,随机抽取15例样本的一代测序和质谱分型结果进行对比验证,建立检测方法。结果:基于MassARRAY平台的HPA基因分型的质谱检测方法与测序法检测结果相符合,灵敏度为100%,特异度为100%,重复性为100%。结论:成功建立基于MassARRAY平台的HPA1-29W系统的质谱分型方法,适合中国人群HPA分型,具有临床应用前景。

Establishing a protein expression profile database for the normal human pituitary gland using two-dimensional high-performance liquid chromatography combined with LTQ-Orbitrap mass spectrometry

In this study, we selected adult normal pituitary gland tissues from six patients during operations for pituitary microadenomas via the transsphenoidal approach for extended normal pituitary tissue resection around the tumor, and analyzed the protein expression of human normal pituitary using two-dimensional high-performance liquid chromatography combined with LTQ-Orbitrap mass spectrometry proteomics technology. The ten most highly expressed proteins in normal human pituitary were： alpha 3 type VI collagen isoform 5 precursor （abundance among tall pituitary proteins 1.30%）, fibrinogen beta chain preproprotein （0.99%）, vimentin （0.73%）, prolactin （0.69%）, ATP synthase, H~ transporting and mitochondrial F1 complex beta subunit precursor （0.52%）, keratin I （0.49%）, growth hormone （0.45%）, carbonic anhydrase I （0.40%）, heat shock protein 90 kDa I （0.31%）, and annexin V （0.30%）. Based on the biological function classifications of these proteins, the top three categories by content were neuroendocrine proteins （abundance among all pituitary proteins, 40.1%）, catalytic and metabolic proteins （28.3%）, and cell signal transduction proteins （9.8%）. Based on cell positioning classification, the top three categories were cell organelle （24.5%） membrane （20.8%）, and cytoplasm （13.0%）. Based on biological process classification, the top three categories of proteins are involved in physiological processes （42.9%）, cellular processes （40.4%）, and regulation of biological processes （9.1%）. Our experimental findings indicate that a protein expression profile database of normal human pituitary can be precisely and efficiently established by proteomics technology.

用MassLynx 4.1软件提取液相色谱质谱联用部分重叠色谱峰的质谱图

目的两个化合物A和X采用液相色谱质谱联用法实现部分分离,并形成部分重叠峰。尝试在不改变分离条件的情况下获得化合物X的"较纯的"质谱图。方法运用MassLynx 4.1软件的"谱图合并(Combine Spectra process)"功能,扣除化合物A的信号。结果与预期相符,所获得的质谱图明晰,提示X可能是A的脱氢类似物,后经验证,与A脱氢类似物纯品的质谱图一致。结论 Masslynx 4.1软件的"谱图合并"功能可以帮助分析者更容易地获得清晰的质谱信息,并有可能节省传统方法中优化色谱条件所花费的时间,是液相色谱质谱联用分析的有力工具。

改进的高压气枪震源气泡物理模型及其应用

基于可压缩气泡动力学理论,建立改进的高压气枪震源气泡物理模型,其中考虑气枪气泡系统之间的物质输运效应、气液热传导等多种影响因素.改进模型的计算结果与实验数据吻合良好,且优于传统模型.在此基础上,本文分别探究了特征参数对单枪和双枪气泡动力学特性及流场压力波的影响规律.研究表明气枪开口方式是模拟压力波首脉冲的关键因素,但是对于后续的气泡溃灭脉动压力影响较小;气枪平移运动对气泡的影响可忽略不计;气枪非同步激发可在保证压力波低频段能量不降低的前提下,在一定程度上削弱高频段能量.本研究旨在为深海资源勘探新型气枪的设计提供参考.

基于轨道阱高分辨质谱联用技术建立食品中罂粟壳生物碱的快速筛查方法

本文采用超高效液相色谱-四极杆/轨道阱高分辨质谱法,建立食品中5种罂粟壳生物碱的快速筛查方法,同时建立质谱数据库,摆脱标准品依赖,实现高通量筛查。食品中5种罂粟壳生物碱采用优化后的前处理方法进行提取,HILIC色谱柱实现分离,采用全扫描自动触发二级扫描模式(Full MS/dd MS^(2))对吗啡、可待因、罂粟碱、那可丁和蒂巴因进行检测。方法线性范围1~100 ng/mL,相关系数大于0.99,检出限0.1~0.5μg/kg,回收率69.9%~118.7%,相对标准偏差3.2%~15.4%。方法前处理简便、检测灵敏度高、重现性好,可用于食品中罂粟壳生物碱的快速筛查。

基于超高效液相色谱-串联质谱检测三黄膏主要成分

目的:采用超高效液相色谱-串联质谱(Ultra Performance Liquid Chromatography-Tandem Mass Spectrometry,UPLC-MS/MS)对三黄膏的化学成分进行分析和鉴定。方法:取三黄膏50 mg加入甲醇内标提取液,涡旋后取上清液,用微孔滤膜过滤后准备检测。液相条件:Agilent SB-C18 1.8μm,2.1 mm×100 mm色谱柱,以超纯水(加入0.1%的甲酸)和乙腈(加入0.1%的甲酸)为流动相,梯度洗脱,流速0.36 mL/min,柱温40℃,进样量2μL。质谱条件:电喷雾离子源温度500℃;离子喷雾电压5 500 V(正离子模式)/–4 500 V(负离子模式);离子源气体I(GSI)、气体II(GSII)和气帘气分别设置为50、60和25 psi,碰撞诱导电离参数设置为高。三重四级杆扫描使用多反应检测(Multiple Reaction Monitoring,MRM)模式,并将碰撞气体(氮气)设置为中等。通过进一步的去簇电压(Declustering Potential,DP)和碰撞能(Collision Energy,CE)优化,完成了各个MRM离子对的DP和CE。根据每个时期内洗脱的代谢物,在每个时期监测一组特定的MRM离子对。采用电喷雾离子源,正负离子模式下采集数据。结果:共鉴定和推测出30个化合物,包括11种生物碱类、11种黄酮类、3种萜类、5种酚酸类。结论:通过UPLC-MS/MS鉴定的30种化合物与黄芩、黄连、黄柏主要化合物进行对比后发现,经过加工处理后的三黄膏保留了黄芩、黄连、黄柏的主要化学成分。为今后三黄膏的物质基础研究奠定了基础。

基于超高效液相色谱-高分辨质谱法高分辨非靶代谢组学的竹叶青组方发酵前后成分比较研究

为探究肠道益生菌发酵对竹叶青药食同源组方的影响,该研究采用超高效液相色谱-高分辨质谱法对竹叶青组方发酵前后的化学成分进行整体分析。通过高分辨非靶代谢组学技术检测竹叶青组方发酵液发酵前后的化学成分,并进行主成分分析、偏最小二乘判别分析、正交偏最小二乘判别分析和差异组分筛选等分析,探讨发酵前后化学成分的变化情况。同时,基于网络药理学方法,探究发酵后显著增加的化学成分的潜在靶标和作用机制。研究结果结合数据库中化合物的精确分子质量、保留时间、分子式、质荷比以及多级质谱裂解信息,从竹叶青组方发酵液筛选鉴定化学成分共46个。高分辨非靶代谢组学对发酵前后样品的鉴定结果显示,正负离子模式下共筛选到91个差异组分,主要以黄酮类成分为主。此外,竹叶青组方经乳酸发酵后新产生70个化学成分(P<0.05)。网络药理学分析结果显示,竹叶青组方发酵后主要成分的作用靶标显著富集在与血管、神经受体、炎症等相关的信号通路上。

红外光谱法分析聚异丁烯丁二酰亚胺的合成

以聚异丁烯丁二酸酐、氨基水杨酸为主要原料,合成了聚异丁烯丁二酰亚胺,采用红外光谱对反应物聚异丁烯丁二酸酐进行分析,计算出目标产物聚异丁烯丁二酰亚胺的摩尔质量。同时利用红外光谱对产物进行分析,确定产物为目标产物并分析其中目标产物聚异丁烯丁二酰亚胺的相对纯度,在此基础上考察了反应物的酸酐比和反应时间对产物相对纯度的影响,得到反应物的酸酐比为1.2∶1.0、反应时间为6h是最佳合成条件,产物中聚异丁烯丁二酰亚胺的相对纯度可达到94.8%。

Studies on Electron Impact Mass Spectra of Some Anhydro-sugars

The fragmentation patterns of anhydro sugars 1-6 in electron impact mass spectrometry have been proposed, and verified by means of metastable ions scanning method.

Investigation of Spectra (NMR,Mass) of Some Fe_3S_3 Cluster Compounds

The chemical shifts of 1H-NMR of five Fe_3S_3 cluster compounds were assigned. The main chemical shift values are: δ_ CH_3=1.095-1.946, δ_ CH_2=2.882-3\^803, δ_ C_6H_n=7.547-7.172. In comparison with those of pure (CH_3CH_2)_3N and thiophenol, these values are moved to high position, and the width of these peaks is obviously increased. These characteristics conformed to NMR spectra of paramagnetic compounds and their molecular structures. The paramagnetic property of these compounds was also studied with ESR spectrum. Mass spectra of three compounds were determined. The main fragments were observed, for example, m/z: 130〔(C_2H_5)_4N〕+, 264〔Fe_3S_3〕+, 144〔Fe-S-Fe〕+, 120〔S-Fe-S〕+, 88〔Fe-S〕+, 136〔FeBr〕+, 91〔FeCl〕+ etc. These supported structural characteristics of the anion skeleton and molecules strongly. The possible mechanism of fragmentation was discussed.

3种商品茶多酚的表征、抗氧化性及其抑菌效果比较研究

以3种商品茶多酚(CTP)为研究对象,对其儿茶素类化合物组分及其结构进行表征,并探究其抗氧化性和抑菌效果。液相质谱测定结果表明,3种CTP均检出7种儿茶素类化合物,其中表没食子儿茶素没食子酸酯(EGCG)含量最高,CTP1-CTP3含量分别为40.12%、36.27%和59.13%。SEM图谱分析发现,3种CTP均呈现出大小不一和棱角分明的块状结构。红外光谱分析显示,3种CTP分别在1342~1312和1141 cm^(-1)处出现酚羟基的特征峰,且以CTP3峰值强度最高,依次高于CTP1和CTP2。CTP3对DPPH、·OH、ABTS自由基的半抑制浓度最低,分别为0.0876、0.0605、0.1525 mg·mL^(-1)。CTP3对金黄色葡萄球菌和沙门菌的抑菌效果最佳,其抑菌圈直径分别为23.24和11.43 mm。这一研究为CTP作为抗氧化剂和抑菌剂在食品加工中的开发和应用提供了参考。