水上溢油的气相色谱-质谱法鉴别

利用气相色谱－质谱法分析水上溢油样品和可凝溢油源样品，通过比较溢油样品和可疑溢油源样品的总离子流图的轮廓、m/z 191和m/z 217质量色谱图指纹和姥鲛烷（Pr)与峰面积比值APr/APh,建立了水上溢油的GC－MS鉴别方法。     

裂解气相色谱-质谱分析火场残留物中助燃剂

通过对火灾现场助燃剂及其燃烧残留物进行分析，开展了基于裂解气相色谱-质谱法（PyGC-MS）的火场助燃剂分析方法。选取了汽油和柴油2种助燃剂以及棉布和聚对苯二甲酸乙二醇酯（PET）塑料2类载体，制备了助燃剂与载体的混合燃烧残留物。利用热分析技术确定样品的特征性温度，并对分析条件进行优化与选择。通过闪蒸分析和裂解分析的分步裂解方法，对样品进行了PyGC-MS分析。实验结果表明，PET载体原样燃烧残留物的裂解产物共有35个组分，而PET载体与汽油混合燃烧残留物和PET载体与柴油混合燃烧残留物的裂解产物只有25个组分，且各裂解产物的种类和含量均不相同。该法可对同一载体的自身燃烧残留物和与助燃剂混合燃烧残留物进行区分，适用于火灾残留物中助燃剂的分析，可对火场中是否存在助燃剂进行判别，为火灾性质的判断和火灾调查工作提供科学依据。     

Interpretation of mass spectrometry data for high-throughput proteomics

Recent developments in proteomics have revealed a bottleneck in bioinformatics: high-quality interpretation of acquired MS data. The ability to generate thousands of MS spectra per day, and the demand for this, makes manual methods inadequate for analysis and underlines the need to transfer the advanced capabilities of an expert human user into sophisticated MS interpretation algorithms. The identification rate in current high-throughput proteomics studies is not only a matter of instrumentation. We present software for high-throughput PMF identification, which enables robust and confident protein identification at higher rates. This has been achieved by automated calibration, peak rejection, and use of a meta search approach which employs various PMF search engines. The automatic calibration consists of a dynamic, spectral information-dependent algorithm, which combines various known calibration methods and iteratively establishes an optimised calibration. The peak rejection algorithm filters signals that are unrelated to the analysed protein by use of automatically generated and dataset-dependent exclusion lists. In the "meta search" several known PMF search engines are triggered and their results are merged by use of a meta score. The significance of the meta score was assessed by simulation of PMF identification with 10,000 artificial spectra resembling a data situation close to the measured dataset. By means of this simulation the meta score is linked to expectation values as a statistical measure. The presented software is part of the proteome database ProteinScape which links the information derived from MS data to other relevant proteomics data. We demonstrate the performance of the presented system with MS data from 1891 PMF spectra. As a result of automatic calibration and peak rejection the identification rate increased from 6% to 44%.Abbreviations 2-DE Two-dimensional gel electrophoresis - MALDI Matrix-assisted laser desorption ionisation - PMF Peptide mass fingerprinting - MS Mass spectrometry - TOF Time of flight     

Orbitrap高分辨质谱用于保健食品中15种非法添加减肥类药物的筛查鉴定

建立了筛查保健食品中非法添加的15种减肥类化合物的液相色谱-Orbitrap高分辨质谱联用法和TraceFinder筛查数据库。样品以甲醇为提取溶剂，上清液过滤后直接进行液相色谱-质谱联用分析。质谱采用Full MS/dd-MS²扫描模式，正负离子同时检测。将采集的数据文件导入TraceFinder筛查软件，利用软件构建了化合物数据库及筛查方法进行快速、自动、高精度筛查，确定样品中是否违法添加了减肥类药物，并对阳性样品进行定量分析。方法学验证结果表明，所有化合物均显示出优异的线性关系，标准曲线回归系数（r）均大于0.998，回收率范围为79.7%~95.4%，精密度在3.3%~8.7%之间。应用该方法对29批保健食品进行了测定，在6批阳性样品中检出了4种化合物。该方法可实现自动、高精度筛查鉴定，为打击非法添加提供了新的手段。     

中药近红外光谱的褶合变换与信息可视化技术

运用褶合变换挖掘近红外光谱的特征信息并通过计算可视化技术获取相应指纹谱的表征，建立一种采用信息变换和计算机技术结合分析中药近红外光谱的新方法。应用该技术鉴别丹参、板蓝根和蛇床子药材，所得分类结果与传统植物分类学结果一致。说明科学计算可视化技术与褶合变换相结合可以拓展近红外光谱在中药定性分析中的应用。     

A NEW SPIROPLASMA FROM THE SURFACE OF PLANT FLOWER IN CHINA

The strain CCH, isolated from the surface of the plant flower in China, is a wall- less,helical prokaryote which passes through a microfilter 0. 22 μm in diameter. Cholesterol isrequired for its growth. The strain CCH could metabolize glucose, fructose, maltose, treha-lose and arginine, but not urea. Its electrophoresis pattern of cell proteins is distinct fromthat of other spiroplasmas. The guanine-plus-cyrosine content of its DNA determined bymelting temperature is 29. 15 mol%. No relation with any known spiroplasmas was found inenzyme-linked immunosorbent assay and deformation tests. According to these results, thestrain CCH is referred to a new species in the genus of Spiroplasma or the representative ofa new spiroplasma group.     

Isomer and congener identification of chlorinated pyrenes by narrow-bore liquid chromatography—Fourier transform infrared spectrometry

Liquid chromatography (LC) was coupled semi on-line to Fourier transform infrared spectrometry (FT-IR) using a spray-jet assembly interface to eliminate the LC eluent prior to IR detection. The usefulness of the LC-FT-IR system in the identification of closely related compounds in complex mixtures is demonstrated by the analysis of a chlorinated pyrene sample which contains a number of chloropyrene isomers and congeners. Characteristic FT-IR transmission spectra of all constituents could be recorded. Since most of these compounds have not been analysed by IR before, spectral assignment was mainly based on the empirical Hansen—Berg rules for substituted pyrenes. The identification limits for the chloropyrenes typically were 5–10 ng injected.     

染料的生物污泥吸附

综述了活性污泥、厌氧污泥、干污泥、不同方法失活的污泥等对42种染料的吸附结果,并对生物污泥吸附过程中适用的吸附等温线进行了总结,同时讨论了pH、温度、染料初始浓度、干污泥的粒径、离子强度、生物污泥有无活性等因素对生物污泥吸附的影响,并对今后的研究重点进行了展望。     

Identifiability of chemical reaction networks

We consider the dynamics of chemical reaction networks under the assumption of mass-action kinetics. We show that there exist reaction networks for which the reaction rate constants are not uniquely identifiable, even if we are given complete information on the dynamics of concentrations for all chemical species of . Also, we show that there exist reaction networks such that their dynamics are identical under appropriate choices of reaction rate constants, and present theorems that characterize the properties of , , that make this possible. We use these facts to show how we can determine dynamical properties of some chemical networks by analyzing other chemical networks.     

Electrochemical identification of flavonoid dyes in solid work of art samples by abrasive voltammetry at paraffin-impregnated graphite electrodes

An electrochemical method for identifying flavonoid-type dyes in microsamples from works of art is reported. Square wave voltammograms of natural insoluble dyestuffs based on flavonoid structure dragoon's blood, weld, old fustic, gamboge, Brazilwood and logwood (Campeche wood) attached to paraffin-impregnated graphite electrodes in contact with 0.25 M HAc + 0.25 M NaAc aqueous buffer display characteristic peaks in the potential region between +0.85 and −0.85 V versus AgCl/Ag. Sequential experiments in contact with 0.05 M AlCl₃ and 0.05 M Na₂MoO₄ plus HAc/NaAc and 0.05 M H₃BO₃ + 0.10 M NaOH solutions also provide dye-characteristic signals allowing for an unambiguous identification of each one of the pigments. Individual pigments were satisfactorily identified in mixtures of pigments and real samples from textile pieces found in Castellfort (Valencian Region, Spain) attributed to the 15th century production of local textile workshops.