敬告读者——《光谱学与光谱分析》已全文上网

从2008年第7期开始在《光谱学与光谱分析》网站(www.gpxygpfx.com)“在线期刊”栏内发布《光谱学与光谱分析》期刊全文,读者可方便地免费下载摘要和PDF全文,欢迎浏览、检索本刊当期的全部内容;并陆续刊出自2004年以后出版的各期摘要和PDF全文内容。2009年起《光谱学与光谱分析》每期出版日期改为每月1日。     

含硫氨基酸与本征及缺陷石墨烯表面的相互作用

半胱氨酸及蛋氨酸是人体的两种含硫氨基酸,在生物活性中发挥着巨大的作用.本研究采用密度泛函理论方法对以上两种氨基酸在本征及缺陷石墨烯表面的吸附机理进行了详细研究.主要考虑了两种吸附体系:半胱氨酸及蛋氨酸平躺在两种石墨烯表面;两种氨基酸垂直地放置于两种石墨烯表面,且含硫的基团靠近表面.研究结果表明,半胱氨酸及蛋氨酸初始构型对它们之间的相互作用有一定的影响.两种氨基酸平躺时有较大的吸附能.此外,吸附能的结果显示两种氨基酸可以更好的与缺陷石墨烯表面紧密结合.同时,蛋氨酸与本征及缺陷石墨烯相互作用均大于半胱氨酸与本征及缺陷石墨烯相互作用.模拟结果有望为含硫氨基酸的石墨烯传感器提供有用的指导.     

Mass and isotopic concentrations of water-insoluble refractory carbon in total suspended particulates at Mt.Waliguan Observatory(China)

Mass concentration and isotopic values δ¹³C and ¹⁴C are presented for the water-insoluble refractory carbon（WIRC） component of total suspended particulates（TSP）,collected weekly during 2003,as well as from October 2005 to May 2006 at the WMO-GAW Mt.Waliguan（WLG） site.The overall average WIRC mass concentration was（1183±120）ng/m³（n = 79）,while seasonal averages were 2081 ±1707（spring）,454±205（summer）,650±411（autumn）,and 1019±703（winter） ng/m3.Seasonal variations in WIRC mass concentrations were consistent with black carbon measurements from an aethalometer,although WIRC concentrations were typically higher,especially in winter and spring.The δ¹³C PDB value（-25.3 ± 0.8）%.determined for WIRC suggests that its sources are C₃ biomass or fossil fuel combustion.No seasonal change in δ¹³C PDB was evident.The average percent Modern Carbon（pMC） for ¹⁴C in WIRC for winter and spring was（67.2 ± 7.7）%（n = 29）.Lower pMC values were associated with air masses transported from the area east of WLG,while higher pMC values were associated with air masses from the Tibetan Plateau,southwest of WLG.Elevated pMC values with abnormally high mass concentrations of TSP and WIRC were measured during a dust storm event.     

GB/T19001质量管理体系用于高校教学实验室管理的初步实践

探索高校教学实验室以GB/T19001-2016《质量管理体系要求》为指导准则,拓宽改进实验室管理工作的新思路及应用实践。以解读标准中质量管理第一原则及9.1.2、10.3条款为例,论述转变管理理念,进一步实践以人为本,促进实验技术和管理相关人员"全员参与"和"全过程参与"意识的培养,逐步提升实验室管理效率和水平,提高学生对实验教学服务的满意度。     

Isolation and Crystal Structure of Ent-kaurane Diterpenes from Rubus corchorifolius L. f.

In this study, ent-Kaurane-3β,16β,17-triol(1) and ent-kaurane-2α,16β,17-triol(2), were isolated from the leaves of Rubus corchorifolius L. f. Their structures were elucidated based on extensive spectroscopic analysis. NMR experiments identified the two compounds and X-ray crystallographic analysis confirmed their crystal structures. The crystal of 1 belongs to monoclinic with space group P21 and a = 10.7641(3), b = 7.2789(3), c = 11.7862(4) , β = 95.275(3)°, V = 919.55(6) 3, Z = 2, C20H34O4, Mr = 322.49 g/mol, Dc = 1.230 g/m3, F(000) = 376, λ = 1.54178 , μ = 0.661 mm-1, R = 0.0319, and wR = 0.0811 for 10889 observed reflections(Ⅰ 2σ(Ⅰ)). The crystal of 2 is classified as orthorhombic with space group P212121 and a = 10.7641(3), b = 12.72224(19), c = 21.3929(3) , V = 1748.94(4) 3, Z = 4, C20H34O4, Mr = 322.47, Dc = 1.225 Mg/m3 F(000) = 712, λ = 1.54184 , μ = 0.625 mm-1, R = 0.0303 and w R = 0.0759 for 10470 observed reflections(Ⅰ 2σ(Ⅰ)). Meanwhile, the compound revealed low inhibitory activities toward Hep G2, MCF-7, and SCG-7901 cells.     

Stereoselective interactions of chiral dipeptides on amylose based chiral stationary phases

Dipeptides are stereo-specifically involved in several biological functions that are challenging to separate enantiomerically. Elution order of enantiomers is an important issue in chiral chromatography. Amylose tris-(3,5-dimethylphenylcarbamate) chiral stationary phase(CSP) is the best and most-widely-used CSP in chiral separations, but experimental data of enantiomeric separation of dipeptides on this CSP is lacking. Simulation studies were conducted to determine the order of elution and the chiral recognition mechanism of didpetides on this CSP. Results indicated that the docking energy of SR-enantiomers were higher than SS-antipodes. The range of docking energies for SR-enantiomers was -7.44 to -5.92 kcal/mol with CSP, but -7.15 to -5.87 kcal/mol for SS-stereoisomers. Therefore it is predicted that SS-enantiomer will elute first, followed by SR-antipode. Furthermore, hydrogen bondings, van der Waal’s interactions and electrostatic interactions were observed among SR- and SSenantiomers and chiral grooves of CSP. The number of hydrogen bonds was one in each enantiomer binding except S-Ala-R-Tyr, which contained two hydrogen bonds. No hydrogen bond was found in S-Ala-R-Trp, S-Leu-S-Trp, and S-Leu-S-Tyr dipeptides bindings. The chiral recognition mechanisms dictate different strengths of stereoselective bindings of the enantiomers on CSP.     

具有蛋白酶抑制剂治疗的HIV病毒的传染病模型分析

建立了T细胞以胸腺和自身有丝分裂进行增殖且具有蛋白酶抑制剂治疗的HIV传染病模型.通过分析该传染病模型,得到蛋白酶抑制剂失效的临界阈值σ和平衡点存在的条件,证明了在不同参数范围内的稳定性.通过对模型的理论分析和数值模拟,发现当σσ,无病平衡点是全局渐近稳定的,即疾病消失.当σσ,正平衡点是全局渐近稳定的,即HIV病毒流行.且得到σ的值越低,基本再生数R_0的值也越低,即当蛋白酶抑制剂的有效率越高,使得艾滋病患者的免疫功能提高.降低被感染T细胞的死亡率,也使病毒的输入率降低,从而更有利的控制病毒的传播.     

多刚体系统动力学的正则方程及数值解法

本文研究了多刚体系统动力学的正则方程,并由此论证了多刚体系统动力学方程的运动稳定性态.在比较不同数值积分方法的基础上,得出结论:基于正则方程的数值积分方法能较好地保证计算精度.     

基于加速度响应控制时MTMD的地震特性

研究了由多个刚度和阻尼保持为常量且频率呈线性分布的TMD形成的MTMD的地震特性。基于虚拟激励法和Kanai Tajimi及Clough Penzien地震谱 ,建立了结构 MTMD系统的加速度传递函数 ,进而导出了设置MTMD时结构的加速度动力放大系数 (ADMF)明确表达式。于是MTMD的优化准则选择为 :结构最大加速度动力放大系数的最小值的最小化 [Min .Min .Max .ADMF]。通过最优搜寻得MTMD的最优频率间隔、平均阻尼比、调谐频率比和相应的控制有效性指标。选择结构受控频率与地震卓越频率比的不同取值 ,研究地震卓越频率对MTMD最优参数及有效性的影响     

GENERALIZED THEORY OF NONLINEAR AND UNSTEADY MECHANICS AND APPLICATIONS TO PARTICLE PHYSICS

ＧＥＮＥＲＡＬＩＺＥＤＴＨＥＯＲＹＯＦＮＯＮＬＩＮＥＡＲＡＮＤＵＮＳＴＥＡＤＹＭＥＣＨＡＮＩＣＳＡＮＤＡＰＰＬＩＣＡＴＩＯＮＳＴＯＰＡＲＴＩＣＬＥＰＨＹＳＩＣＳＹａｎｇＷｅｎ－ｘｉｏｎｇ（杨文熊）（ＳｈａｎｇｈａｉＪｉａｏｔｏｎｙＵｎｉｖｅｒｓｉｔｙ...