Screening of drugs of abuse and toxic compounds in human whole blood using online solid‐phase extraction and high‐performance liquid chromatography with time‐of‐flight mass spectrometry

A novel method for the screening of 151 drugs of abuse and toxic compounds in human whole blood has been developed and validated by online solid‐phase extraction with liquid chromatography coupled to time‐of‐flight mass spectrometry. Analytes were extracted and separated by using a fully automated online solid‐phase extraction liquid chromatography system with total chromatographic run time of 26 min. Time‐of‐flight mass spectrometry screening of 151 drugs of abuse and toxic compounds was performed in a full‐scan (m/z 50–800) mode using an MS^E acquisition of molecular ions and fragment ions data at two collision energies (one was 6 eV and another one was in the range of 5–45 eV). The compounds were identified based on retention times and exact mass of molecular ions and fragment ions. The limit of detection ranged from 1 to 100 ng/mL and the recovery of the method ranged from 6.3 to 163.5%. This method is proved to be a valuable screening method allowing fast and specific identification of drugs in human whole blood.     

Composite generalized Laguerre spectral method for nonlinear Fokker–Planck equations on the whole line

In this paper, we propose a composite Laguerre spectral method for the nonlinear Fokker–Planck equations modelling the relaxation of fermion and boson gases. A composite Laguerre spectral scheme is constructed. Its convergence is proved. Numerical results show the efficiency of this approach and coincide well with theoretical analysis. Some results on the Laguerre approximation and techniques used in this paper are also applicable to other nonlinear problems on the whole line. Copyright © 2016 John Wiley & Sons, Ltd.     

Target‐Based Whole‐Cell Screening by 1H NMR Spectroscopy

An NMR‐based approach marries the two traditional screening technologies (phenotypic and target‐based screening) to find compounds inhibiting a specific enzymatic reaction in bacterial cells. Building on a previous study in which it was demonstrated that hydrolytic decomposition of meropenem in living Escherichia coli cells carrying New Delhi metallo‐β‐lactamase subclass 1 (NDM‐1) can be monitored in real time by NMR spectroscopy, we designed a cell‐based NMR screening platform. A strong NDM‐1 inhibitor was identified with cellular IC₅₀ of 0.51 μM , which is over 300‐fold more potent than captopril, a known NDM‐1 inhibitor. This new screening approach has great potential to be applied to targets in other cell types, such as mammalian cells, and to targets that are only stable or functionally competent in the cellular environment.     

应用一般力学中的广义变分原理来研究Четаев条件

从一般力学的二类变量的广义变分原理的角度 ,说明了一类变量的Hamilton原理的约束方程中的qε+ β具有双重含义 :第一种含义是不能仅仅通过积分约束方程求得它的解 ,即约束是非完整的 ;第二种含义是qε + β的导数必为 qε + β,即满足关系式 qε + β=ddtqε+ β.虽然上述双重含义是并存在的 ,但是 ,在某种情况下第一种含义表现得比较明显 ,在另一种情况下第二种含义表现得比较明显 .在此基础上 ,推导出Четаев条件的几种等价的表达形式 ;说明了qε+ β 的双重含义在全部代入法和Lagrange乘子法中的体现 .     

附加约束阻尼层对星箭系统动特性的影响分析

在星箭连接支架外表面附加约束阻尼层可抑制星箭对接界面的振动,从而降低卫星在发射过程中所承受的振动和噪声载荷.本文将有限元技术与矩阵特征值摄动分析方法相结合,就卫星支架局部修改(附加约束阻尼层)对星箭系统动态特性的影响进行了分析.以已有星箭系统结构的模态信息为基础,给出了支架部位附加约束阻尼层后星箭系统动态特性变化的定量计算方法,并证明了该减振技术能够不明显的改变原星箭系统的固有特性.     

全谱拟合法研究聚丙烯腈基碳纤维形成过程中晶态结构演变

通过全谱拟合法对碳纤维制备过程中不同阶段纤维的XRD谱图进行处理,得到不同阶段纤维的微观结构参数,研究了聚丙烯腈(PAN)基碳纤维制备过程中晶态结构的演变.全谱拟合法基于晶体衍射的严格物理理论,拟合目标为整个衍射谱,并不是个别衍射峰,所得结果具有更高的可信度.研究结果表明:PAN原丝中的高分子链沿纤维轴高度取向,表观晶粒尺寸为6.5 nm左右;经过预氧化处理,纤维中的有序结构遭到破坏,表观晶粒尺寸锐减.纤维中逐渐形成梯形结构并沿纤维轴取向,从而形成新的有序结构;经过碳化处理后,环状梯形结构转变为碳的层状结 关键词： 碳纤维 晶体结构 XRD 全谱拟合法     

基于可计算一般均衡模型的出口退税政策效应分析

使用Chinagem模型计算了我国2010年6月份出口退税率下调对我国经济以及各行业的影响.研究表明,此次调整导致我国GDP实际减小0.016%,投资、出口与进口分别下降0.075%、0.041%与0.116%,居民消费和政府消费上升0.005%,就业下降0.016%,两高一资行业受挫较大.同时,各个行业实施出口退税时,对该行业的影响表现为:将直接导致行业出口价格上升,出口量下降,从而国内销售部分增加;由于国内供给增加,进口有所减少;而总产出的变化则由于行业不同而呈现出不同的变化.与此同时,各个行业出口退税率的变化将导致上游行业产出下降,下游行业产出增长.     

水／离子液体两相体系中出芽短梗霉催化4-氯-乙酰乙酸乙酯不对称还原合成（S）-4-氯-3-羟基-丁酸乙酯

考察了水/离子液体两相体系中出芽短梗霉(Aureobasidium pullulansCGMCC1244)催化4-氯乙酰乙酸乙酯(COBE)不对称还原生成光学活性(S)-4-氯-3-羟基丁酸乙酯((S)-CHBE)的性能,并对反应条件如摇床转速、相体积比、温度、初始底物浓度和pH值等进行了优化.结果表明,在水/1-丁基-3-甲基咪唑六氟磷酸盐体系中,出芽短梗霉催化COBE不对称还原生成(S)-CHBE,在30℃,pH6·6,摇床转速180r/min和不对称反应8h条件下,反应物的转化率、产物ee值和浓度分别达到95·6%,98·5%和47·1g/L.在控制pH值为6·6的情况下,通过分添加底物可有效提高产物(S)-CHBE浓度至75·1g/L.