头孢拉定的电化学行为

头孢拉定在ＮｏＯＨ溶液中降解后，于０．３ｍｏｌ／Ｌ ＮａＯＨ底液中有一灵敏的导数还原峰。电峰位为－０．８４Ｖ左右，峰电流ｉｐ与头孢拉定浓度在２．０＊１０＾－８－５．０＊１０＾Ｔ－６ｍｏｌ／Ｌ范围内呈线性关系，检测限为５．０＊１０＾－９ｍｏｌ／Ｌ。     

示波极谱法连续测定食品中微量锌铁锰铜铅镉砷

研究了三乙醇胺－乙二胺－硫氰酸钾－乙酸－碘经钾－盐酸－酒石酸锑钾体系示波极谱法在同一份食品试样中连续测定七种微量元素。在该体系中,七种微量元素可分别产生稳定的极谱二阶导数波,空白无峰出现。锌、铁、锰、铜、铅检出限为０．０ｍｇ．ｋｇ＾－１,砷、镉检出限为０．００５ｍｇ．ｋｇ＾－１。锌、铁、铜、铅０．０１～０．８０μｇ．ｍｌ＾－１,镉０．００５～０．８０μｇ．ｍｌ＾－１,锰０．０１～０．５０μｇ．ｍｌ     

单扫描极谱法测定水中痕量苯酚

苯酚与对硝基苯胺的重氮盐偶合后,在０．０３ｍｏｌ／Ｌ Ｎａ２ＣＯ３－０．０３ｍｏｌ／Ｌ ＮａＨＣＯ３－１６０ｇ／Ｌ乙醇介质中,偶合产物在单扫描示波极谱上产生一个灵敏而精晰的吸附还源波,波高与苯酚浓度在０．００５～０．５ｍｇ／Ｌ范围内呈良好线性关系,峰电位为－．０５８Ｖ（υｓ,ＳＣＥ）,方法检出限达０．００２ｍｇ／Ｌ。已用于天然水中痕量苯酚的测定。     

串联质谱法检测血清中的左羟丙哌嗪

血清样品调节成碱性后,加到碱藻土小柱上,用二氯甲烷洗脱左旋羟丙哌嗪,在微弱氮气流下吹干洗脱液,残渣以ＢＳＴＦＡ衍生后用ＧＣ／ＭＳ进行定性定量分析,以ｍ／ｚ１７５为母离子,子离子质量扫描范围为ｍ／ｚ５０－２００,外标法定量。方法的残性范围：０．００５－４．０μｇ／ｍＬ,相关系数０．９９,检测低限为０．００５ｍｇ／Ｌ,回收率范围为８０％－１０２．５％,相对标准偏差范围为１．６７％－４．００％．     

铜—2,3,4—三羟基—4‘—磺基—偶氮苯配合物吸附波的研究

在０．０６５ｍｏｌ．Ｌ＾－１柠檬酸钠－０．０４６ｍｏｌ．Ｌ＾１ＨＣｌ（ｐＨ６．６）介质中，２，３，４－三羟基－４’－磺基－偶氮苯和铜形成配合物，在单扫描示波极谱仪上于－０．２Ｖ处产生灵敏的吸附峰，测定铜的浓度范围为０．００５－０．３μｇ．ｍｌ＾－１，检出限为０．００２５μｇ．ｍｌ＾－１，本法已成功地用于人发及硫酸镍中铜的测定，并进行了电极反应机理研究。     

钼－氯酸钾－盐酸苯肼－变色酸催化光度法测定食品中痕量钼

本文利用钼（Ⅵ）催化氯酸钾氧化盐醚苯肼与变色酸试剂显色的反应测定痕量钼，最大吸收峰位于５０６ｎｍ，线性范围０．００５～０．１μｇ／２５ｍＬＭｏ（Ⅵ），操作简便，选择性好，可不经分离测定食品中痕量钼。加标准回收率为９８％～１０５％。与其他方法对照，相对偏差＜５％。     

钼—氯酸钾—盐酸苯肼—变色酸催化法度测定食品中痕量钼

本文利用钼（Ⅵ）催化氯酸钾氧化盐酸苯肼与变色酸试剂显色的反应痕量钼，最大吸收峰位于５６０ｎｍ，线性范围０．００５～０．１μｇ／２５ｍＬ Ｍｏ（Ⅵ），操作简便，选择性好，可不经分离测定食品中痕量钼。加标准回标率为９８％～１０５％。与其他方法对照，相对偏差＜５％。     

磷酸三丁酯增敏极谱法测定铜的研究

在０．００４ｍｏｌ／Ｌ ＨＣｌ－１×１０＾－３ｍｏｌ／Ｌ ＳＣＮ＾－－５×１０＾－５ｍｏｌ／Ｌ磷酸三丁酯（ＴＢＰ）溶液中，Ｃｕ＾２＋可在－０．４２Ｖ（ｖｓ．ＳＣＥ）产生灵敏的极谱波，波高较无ＴＢＰ存在时增加近３倍，二阶导数峰电流与０．００５￣４．０ｍｇ／Ｌ Ｃｕ＾２＋呈线性关系。研究了极谱波性质及增敏机理，表明该极谱波为配合物吸附波，ＴＢＰ起协同吸附作用。本法已用于实际样品分析，结果满意。     

对氨基酚荧光分光光度法测定铁

研究发现，在硫酸介质中，Ｆｅ＾３＋与对氨基酚的反应产物会发出中的荧光，其激发波长和发射波长分别为２９２．０ｎｍ和３２８．０ｎｍ。对铁的检测限为０．５μｇ／Ｌ；线性范围为０．００５￣０．４０μｇ／Ｌ，将该分析体系用于奶粉及人发中铁的分析测定，取得了满意的结果。     

痕量尼莫地平测定的紫外薄层色谱扫描法

以Ｖ氯仿∶Ｖ甲醇∶Ｖ二氯甲烷∶Ｖ正己烷＝２．６∶１．２∶１∶５为展开剂，建立了薄层色谱扫描法测定痕量药物尼莫地平的新方法。其Ｒｆ值为０．４８。扫描波长为３６５ｎｍ，该法的最低检出限为０．００５μｇ，相对标准偏差为２．９４％，工作曲线的线性范围为０．００５～１μｇ。用该法测定了加有尼莫地平的血清和尿样，尼莫地平的平均回收率为９６．７％～１０３％。     

Madaline网络用于分光光度法同时测定铜钴镍的研究

采用4－（2－吡啶偶氮）－间苯二酚（PAR）－Cu,Co,Ni显色体系，应用Madline神经网络原理，对于吸收光谱严重重叠的三组分金属配合物体系同时进行含量测定，Cu^2 ,Co^2 ,Ni^2 的平均回收率分别为94％，101％，102％，实验表明，该法具有训练速度快，预测结果准确度良好等特点，有望成为多组分分析的有效方法之一。     

Improved signals ratio resolution method by optimization of resolution function--simultaneous determination of Cu(II) and Cd(II) in water samples.

From an ecological and economical point of view, it is important to design analytical procedures for monitoring heavy metals in the environment and industrial processes in a way to minimize the use of hazardous reagents and reduce the analysis time. In this paper, a well-known dithizonate extraction-based method for the determination of many metal ions was improved by using chemometrical selectivity of the strongly overlapped spectra of copper and cadmium dithizonates in CCl4 for their simultaneous determination from a single extraction at pH 10. The individual absorption spectra, having absorption maxima difference of only 20 nm, were separated, and the metal ions were quantified by using an improved procedure for optimizing the resolving function in a recently proposed signals ratio method. The procedure consists of using many different resolving functions and plotting the difference of the mean of absolute and nonabsolute mean values of pseudosignals [PDMMV (PS)] against analyte concentrations obtained with each of the resolving functions, thus obtaining 2 straight lines having intersections that give a unique and reliable value of the unknown concentration of the individual analyte in mixture giving strongly overlapped spectra. In this way, the main drawback of the signals ratio resolution method, that is, the visual estimation of optimal resolving function, is eliminated. The proposed parameter, PDMMV (PS), was tested by using both simulated and experimental spectra. Copper was determined in the mixture with ca 20-fold excess of cadmium, and cadmium was determined in ca 10-fold excess of copper at submicromolar concentration levels.     

Madaline网络分离重叠光谱峰及其在多组分同时分析中的应用

首先应用Ｍａｄａｌｉｎｅ网络分离混合物中各组分的重叠光谱峰，然后对感兴趣的组分进行测定。一个两组分混合物的分析表明，本法的分析的结果优于偏最小二乘法的分析结果。     

Computerized separation of chromatographically unresolved peaks

A computerized peak deconvolution software and mass spectra were successfully applied for the deconvolution of overlapped peak cluster in the chromatogram obtained separating the complex mixture of pesticides by retention time locking gas chromatography-mass spectroscopy. The method based on the unique fragment ions in the spectra can be used for deconvolution of peak clusters if mass spectra of overlapped peaks differ. This method allows determining actual retention times of overlapped peaks. Peak areas found by this method however, cannot be used naturally for the quantitative purposes as the abundance of fragment ions used for this deconvolution procedure can dramatically differ. Computer assisted deconvolution of peaks in the peak clusters gives more realistic peak area ratios as at this method it is supposed equal response for all peaks overlapped in a cluster.     

稳健Madaline网络算法及其在复方制剂分析中的应用

根据常用稳健回归方法的原理,对神经网络算法之一Ｍａｄａｌｉｎｅ网络算法作了改进,建立了稳健Ｍａｄａｌｉｎｅ网络算法。甲硝唑和氯霉素组成的两组分复方制剂的分析结果表明：该法具有较好的稳健性能,其最大奇异点数约占总样本数的５０％,优于Ｍ估计的稳健性能。     

Quantitation in multianalyte overlapping peaks from capillary electrophoresis runs using artificial neural networks

The potentiality of artificial neural networks for multicomponent analysis in unresolved peaks from capillary electrophoresis (CE) is evaluated. The system chosen consists of mixtures of three ebrotidine metabolites, which cannot be successfully separated by CE. Data selected for analysis consist of UV spectra taken at the maximum of the CE peak. The most dissimilar analyte, in terms of spectral differences, is accurately quantitated in any type of mixture with an overall prediction error of 5%. Because of the strong interference of the two most overlapped compounds, a preliminary procedure for spectral data filtering based on principal component analysis is performed to improve their quantitation.     

二极管阵列检测高效液相色谱重叠峰的双波长分析方法

把光度分析的双波长法应用于二极管阵列检测高效液相色谱重叠峰的数据处理。对于色谱峰严重重叠的双组分,只要它们的紫外可见吸收光谱有差异,就可通过计算两个波长下的峰面积（其中一个组分在这两波长时的峰面积之比为常数ｋ,并通过计算另一个组分在ｋ比例系数下的两波长峰面积差）进行定量测定。检测了混合硝基苯类化合物,结果令人满意。     

Computer identification of infrared spectra by correlation-based file searching

A new method for the computerized search and identification of infrared spectra has been developed and evaluated. Based on cross-correlation, the search system utilizes all spectral information in a digitized spectrum when it attempts to match an unknown spectrum to one in a small library of known spectra. To evaluate a spectral match, the search program calculates the cross-correlation function between the unknown and known (library) spectra which indicates their degree of similarity and allows library spectra to be ranked in order of probability of match to the unknown spectrum. In this study, several small infrared spectral libraries of structurally similar compounds were searched under conditions which examined the sensitivity of the search method to chemical and instrumental variations. Because the correlation technique is slower than conventional file-searching methods, it will probably find greatest use in the search of small collections of similar spectra or as a match-ranking procedure following preliminary selection by a faster search method.     

径向基函数神经网络用于重叠色谱峰解析

 在高斯基径向基函数神经网络 (RBFNN)学习算法中引入了鲁棒性和随机全局寻优的两阶段遗传算法 :结构学习和参数优化。通过两阶段学习算法的交替使用 ,使网络具有结构自学习和参数优化的能力 ,而后将网络应用于组分数未知的重叠色谱峰解析。该方法具有不需人为干预 ,可自动确定网络结构即组分数的优点 ;并且解析精度较高 ,适用于多组分重叠色谱峰的解析 ;对完全重叠色谱峰也具有良好的解析能力。     

pH分布-光谱法用于背景与待测物波谱严重重叠灰色体系的定量分析

本文基于残差双线性(RBL)的原理并结合数值遗传算法,充分利用这一信息,把pH分布－光谱两维信息引入灰色体系的定量分析中.结果表明,对于背景与待测物波谱严重重叠的体系,本法对待测组分预报有较高的准确度.