化学计量学在电分析化学中的新进展

评述了化学计量学的各种方法,如主成分分析、偏最小二乘、小波分析、人工神经网络等在电分析化学中的进展,主要介绍了这些方法在电分析化学中的应用,并展望了化学计量学在电分析化学中的应用前景。     

化学计量学在电分析化学中的应用

本文对化学计量学各种方法，诸如多元校正，因子分析，信号处理，参数估计，模式识别等电分析化学中的应用作了回顾及评述，指出了化学计量学电分析化学中应用的良好前景。     

电分析化学中的化学计量学方法及其应用进展

本文综述了电分析化学领域中化学计量学方法的应用进展，引用文献65篇。     

化学计量学在分析化学中的应用

从化学定量构效关系、模式识别法、人工神经网络、波谱化学、多元校正分析法等方面对化学计量学在分析化学中的应用进行了综述。阐明了化学计量学在分析化学中的作用及广阔的应用前景。     

信息论与化学计量学

本文讨论了信息论在发展分析化学计量学中的意义和作用以及信息论在化学计量学中应用的一般规律和关系，总结了信息科学对化学计量学发展的贡献。     

现代化学计量学进展

本文介绍化学计量学的概貌及其最近进展。化学计量学是最近十多年来发展起来的化学,主要是分析化学新兴分支学科。化学计量学的研究旨在统计学、数学及发现对分析化学有用的领域中改进分析方法和仪器。因此,现代化学计量学的进展,已使它成为分析测定过程中设计、控制、评价、验证等方面反映的中心。     

序言

国家自然科学基金委员会化学部于1993年4月5日至10日在长沙市湖南大学主持召开“分析化学计量学研讨会”,检阅基金委对化学计量学学科基金资助项目的研究进展和成果。应会议要求,本刊在本期特刊出“分析化学计量学论文”专栏,登载该资助学科的部分最新研究成果论文,并请国家自然科学基金委员会化学部分析与环境化学学科为专栏撰写了序言。相信这些论文的发表将对推动分析化学学科的基础理论建设和促进化学计量学这一新兴学科在我国的迅速发展起到良好的作用。     

分析化学计量学中的新方法─—小波分析

小波分析在分析信号处理中具有诸多显著的优点。本文介绍了小波分析的一般描述，综述了化学计量学在的小波新方法，并展望了小波分析在分析化学计量学中的应用前景。     

分析化学计量学中的新方法——小波分析

小波分析在分析信号处理中具有诸多显著的优点。本文介绍了小波分析的一般描述，综述了化学计量学在的小波新方法，并展望了小波分析在分析化学计量学中的应用前景。     

电分析化学发展战略研讨会会议纪要

由国家自然科学基金委员会化学科学部主办，陕西师范大学化学与材料科学学院和陕西省生命分析化学重点实验室承办的“电分析化学发展战略研讨会”于2007年10月11日至14日在西安举行。此次会议就目前电分析化学中的重大科学问题、电分析化学的发展战略、前沿领域和新的生长点遗迹电分析化学人才的发现与培养等方面进行了研讨。     

Prediction of the molar volume at the normal boiling point

A group contribution method for the prediction of the molar volume at the normal boiling point has been developed. The method can be used for organic and inorganic compounds. It cannot be used for elements and diatomic molecules. Group contributions are shown for a wide variety of hydrocarbons, organic halogen compounds, organic oxygen compounds, organic nitrogen compounds, organic sulfur compounds, organic boron compounds, organic silicon compounds, miscellaneous organics, and many inorganic compounds.Contrary to the corresponding states methods for the prediction of molar volumes, knowledge of critical properties, acentric factors, and reference volumes is not needed.     

Recent synthetic applications of manganese in organic synthesis

While the organometallic compounds derived from many metals have found a broad application in organic synthesis, the use of organomanganese compounds has only recently been developed due to the passivity exhibited by commercial Mn in the direct metalation of organic compounds. In this Concept article, we highlight the potential of manganese and its organometallic compounds in organic synthesis by illustration of the studies previously reported by others and our laboratory in this field. Based on the transformations reported herein, organomanganese compounds could become important tools in the future of the organic synthesis, due to their high selectivity.     

Electrochemical synthesis of aromatic sulfur compounds in ionic liquids

Electrochemical properties of ionic liquids (pyridinium and imidazolium salts) and the effect of additives of organic solvents on the electrochemical determination of organic compounds in ionic liquids have been studied. Transformations of aromatic and aliphatic sulfur compounds in ionic liquids in the presence of aromatic substrates are discussed. A new method has been proposed for identification of organic sulfur compounds–gas chromatography on columns with ionic liquid as the active phase.     

Determination of selected organics in treated sludges and associated leachates from coal conversion facilities

Methods have been developed for the determination of organic compounds in solid wastes and sludges. The methods involve sequential extraction with acid, base, and organic solvent, as well as dynamic headspace stripping of the volatile components. Methods for assessing the mobility of organic compounds in the environment have been evaluated, including four batch extractions and an upward-flow column extraction. Batch extractions in closed vessels are most effective for the determination of volatile components. The upward-flow column arrangement is shown to be the most aggressive leaching procedure for semi-volatile organic compounds.     

偏最小二乘和量子化学参数预测酯类物质的闪点

基于化合物定量结构与性质的关系,对其中88个酯类化合物进行了B3LYP/6-31G*水平上的结构优化,并在优化结构基础上进行了量子化学结构参数的计算。应用偏最小二乘(PLS)方法对酯类化合物闪点温度这个理化性质与量子化学参数进行了关联。结果表明,分子热力学自由能(ΔG)结合偶极距(μ)可以很好地表达酯类化合物闪点温度与量子化学参数间的定量关系。所建立的QSPR模型具有较强的稳健性和预测能力。     

有毒猪油中有机锡的GC-MS测定

用固相微萃取法富集猪油中挥发性杂质, 经色谱分离, 质谱测定, 确定了杂质的成分, 发现有毒猪油中存在６ 种与有机锡化合物有关的杂质, 它们是合成有机锡的原料和副产物,依据这些杂质推断其合成路线, 最终确定有机锡化合物为二硫代醋酸异辛酯二丁基锡。 该法准确, 简便。     

Spatial Distribution of Chemical and Organic Compounds in the Water of Oligotrophic Peatland of Tomsk Region (Western Siberia)

In the central part of Western Siberia a study of the chemical and organic compounds spatial distribution in the water of oligotrophic peatland has been carried out. It was shown that marsh water generally contains exceptionally low total dissolved salinity (TDS), low pH value, high content of organic matter and NH₄, increased content of Fe. The composition of organic matter is characterized by pronounced predominance of organic compounds and the presence of hydrocarbon and oxygen-containing compounds. Features of ionic and organic distribution in water and its ground were investigated.     

Use of semiconductor oxide films for the detection of volatile organic compounds in the gas phase

A new type of flow-sensitive detectors of volatile organic compounds based on tin dioxide films modified by transition metal oxides has been proposed. The change on the film electric conductivity upon its contact with a flow of carrier gas containing a detectable compound has been used as an analytical signal. Dependences of analytical signals for some organic compounds on the temperature and film composition have been studied. Gas-chromatographic separation of model mixtures using a thermal catalytic detector has been performed. The possibility of the identification of organic compounds by the relationship between the analytical signals of two films of different compositions has been demonstrated.     

Depth-resolved speciation of nitrogen compounds in environmental solids

Dynamic SIMS has been applied to the analysis of inorganic and organic nitrogen compounds. A depth-resolved speciation of nitrogen, based on the intensities of small ionic clusters, has been developed. An evaluation method is outlined to distinguish inorganic and organic nitrogen compounds. Furthermore, several organic compound families can be recognised including detailed nitrogen speciation. Because this method is suitable even for characterisation of complex mixtures, urban outdoor aerosol particles have been analysed with Dynamic SIMS.     

Selection of a piezoelectric sensor array for detecting volatile organic substances in water

Sensitive coatings for piezoelectric sensors used to assess the presence of anthropogenic volatile organic substances in the equilibrium gas phase over natural water have been selected using an array of measuring elements, and the data have been processed using principal component analysis. Groups of piezoelectric sensors with similar characteristics for substance identification have been determined based on the correlation between piezoelectric sensor responses when vapors of organic substances were detected. The stepby-step optimization of the piezoelectric sensor array has been carried out in order to identify the greatest number of organic compounds (vapors) in the sample. Volatile organic compounds can be identified in their aqueous solutions and natural water using the optimized piezoelectric sensor array.