偏最小二乘-速差动力学分光光度法同时测定杀虫剂残杀威和异丙威两组分

采用速差动力学分光光度法对氨基甲酸脂类杀虫剂残杀威和异丙威进行同时测定，这两种化 的能在碱性条件下水解生成酚盐，进而与对氨基苯酚及高碘酸钾的反应产物醌亚胺发生偶联反应，生成蓝色化合物。反应的速率适中，可用于动力学分析。实验采集了多个时间点下538－700nm间的动力学－吸光度数据，构成量测矩阵，并采用偏最小二乘（PLS）法对量测数据进行解析。本文还对合成样品和环境水样中的残杀威和异丙威含量进行测定，获较好的结果。     

偏最小二乘分光光度法同时测定扑热息痛等五组分含量

本文将偏最小二乘分光光度法应用于感冒液中扑热息痛、扑尔敏、咖啡因、对氨基酚和愈创木酚甘油醚五组分含量的分析研究，介绍了基本原理和具体的分析步骤。实验结果表明，偏最小二乘分光光度法对样品各组分的平均回收率在96．4％－105．0％之间，样品不经分离即可同时测定，取得了满意的分析结果。     

主成分-偏最小二乘分光光度法同时测定饲料中的痕量铁、锰、铜、锌

痕量Fe^3＋、Mn^2＋、Cu^2＋、Zn^2＋与2-（5-溴-2-吡啶偶氮）．5-二乙氨基苯酚（5-Br-PADAP）和对．（1,1,3,3．四甲基丁基）苯基醚（Triton X-100）在pH8．3发生高灵敏显色反应,所形成的三元胶束络合物的吸收光谱严重重叠。本文采用主成分-偏最小二乘法（PC—PLS）辅助分光光度法成功地测定了合成试样及饲料中上述4种痕量组分。结果表明,PC—PLS法是化学计量学法中一种可适用于基体较复杂的实际试样中痕量组分同时分光光度测定的优良的多元计算方法。     

偏最小二乘-分光光度法同时测定钢样中铬、锰

在石亢_磷混合酸介质中,钢铁样品中铬和锰在银离子存在下用过硫酸铵溶液分别氧化至六价和七价,用分光光度法同时测定样品中铬和锰的含量.在380～600 nm波长范围,每间隔10 nm测定一次吸光度.借计算机及Matlab语言编写程序,对所得吸光度数据用偏最小二乘计算法处理并获得结果.     

偏最小二乘紫外分光光度法同时测定丁烯二酸的顺反异构体

将偏最小二乘法用于紫外分光光度分析,在pH=1.4的磷酸溶液中,同时测定了丁烯二酸的顺、反异构体。确定了测定的最佳波长范围为190～268nm;测得23个混合标样的吸光度值用于建立模型,顺、反丁烯二酸的浓度范围为3.0～14.0mg/L和1.0～13.0mg/L。所建立的测定二者模型的相关系数分别为0.9951和0.9983;平均回收率分别为100.8%和100.7%;均方根误差(RMSE)分别为0.3667和0.2233;预测相对误差(REP)分别为5.05%和3.49%。对3个批次反丁烯二酸样品的测定结果与高效液相色谱法的测定结果进行比较,经成对t检验表明,两种方法的测定结果无显著性差异。     

偏最小二乘-分光光度法同时测定福美锌和代森锰农药残留量

利用紫外可见分光光度法研究了农药福美锌和代森锰与苯基荧光酮的相互作用,发现反应后的产物分别在波长为551和554 nm处最大有吸收,但光谱严重重叠.实验采集了450～700 nm波长范围吸光度数据,并对该数据进行一阶求导后用偏最小二乘法处理,据此建立了偏最小二乘-分光光度法同时测定福美锌和代森锰两种农药的新方法.福美锌和代森锰的线性范围分别为0.3～6.0和0.2～3.5 μg/mL;检出限分别为0.22和0.13 μg/mL.混合样品分析无需分离,方法简单、快速.用于水果、大米和自来水等实际样品测定.     

同时测定铜、镍、锌的非线性偏最小二乘分光光度法

建立了以1－[5-溴－2吡啶偶氮]－2,7－萘二酚（5－Br-PADN)为显色剂,TritonX-100为增溶增敏剂,用非线性偏最小二乘（NLPLS）－分光光度法同时测定Cu^ 、Ni^2 、Zn^2 的方法。用迭代偏最小二乘法（IPLS）选择测定波长,用自编原MATLAB计算机程序进行处理。结果表明,该法不仅克服了三组分之间相互干扰,而且较好地解决了非线性问题,所拟方法用人工样品的分析,准确度较好,结果令人满意。     

偏最小二乘光度法同时测定多种酚的研究及应用

利用Ｃｕ（Ⅱ）吡啶能与酚形成稳定的三元配合物的特点，研究了Ｃｕ（Ⅱ）－吡啶－酚三元显色新体系，并以偏最小二乘法建立模型预测，同时测定了模拟水样和环境水样中的对苯二酚、间苯二酚、邻苯三酚和对硝基苯酚，取得满意效果。     

偏最小二乘紫外分光光度法同时测定甲基苯甲醛三种同分异构体

将偏最小二乘法(PLS)用于紫外分光光度数据的解析,建立了同时测定甲基苯甲醛3种同分异构体的模型。在230～304 nm范围内,将测得的48个样品的吸光度值作为校正集,另18个样品的吸光度值作为预测集用于建模。所建立的邻、间、对甲基苯甲醛模型的平均回收率分别为101.2%、100.2%和98.9%;均方根误差(RMSE)分别为0.2667、0.3853和0.2118;预测浓度范围分别为4.6～16.2μg/mL、5.8～17.4μg/mL和6.5～20.6μg/mL。讨论了混合物中3种同分异构体浓度比例对测定结果的影响,并确定了最佳的浓度比例范围。对模拟样品进行加标回收率试验。并通过与顺、反丁烯二酸两种同分异构体测定结果的比较,得出了有意义的结论。     

偏最小二乘分光光度法同时测定镍基合金中的铈和钇

以对乙酰基偶氮氯膦（ＣＰＡｐＡ）为显色剂，研究了同时测定Ｃｅ和Ｙ的最佳条件，由于二者吸收光谱严重重叠，本文运用偏最小二乘法实现了Ｃｅ和Ｙ的同时测定，结果满意。     

Simultaneous spectrophotometric determination of minoxidil and tretinoin by the H-point standard addition method and partial least squares

A simple, sensitive and selective spectrophotometric method for simultaneous determination of tretinoin and minoxidil using partial least square (PLS) calibration and H-point standard addition method (HPSAM) is described. The results of the H-point standard addition method show that minoxidil and tretinoin can be determined simultaneously with the concentration ratio of tretinoin to minoxidil varying from 2: 1 to 1: 33 in mixed samples. A partial least squares multivariate calibration method for the analysis of binary mixtures of tretinoin and minoxidil was also developed. The total relative standard error for applying the PLS method to eleven synthetic samples in the concentration range of 0–10 μg mL⁻¹ tretinoin and 0–32 μg mL⁻¹ minoxidil was 2.59 %. Both proposed methods (PLS and HPSAM) were also successfully applied in the determination of tretinoin and minoxidil in several synthetic pharmaceutical solutions.     

Simultaneous kinetic spectrophotometric determination of cyanide and thiocyanate using the partial least squares (PLS) regression

The partial least squares (PLS-1) calibration model based on spectrophotometric measurement, for the simultaneous determination of CN⁻ and SCN⁻ ions is described. The method is based on the difference in the rate of the reaction between CN⁻ and SCN⁻ ions with chloramine-T in a pH 4.0 buffer solution and at 30 °C. The produced cyanogen chloride (CNCl) reacts with pyridine and the product condenses with barbituric acid and forms a final colored product. The absorption kinetic profiles of the solutions were monitored by measuring absorbance at 578 nm in the time range 20-180 s after initiation of the reaction with 2 s intervals. The experimental calibration matrix for partial least squares (PLS-1) calibration was designed with 31 samples. The cross-validation method was used for selecting the number of factors. The results showed that simultaneous determination could be performed in the range 10.0-900.0 and 50.0-1200.0 ng mL⁻¹ for CN⁻ and SCN⁻ ions, respectively. The proposed method was successfully applied to the simultaneous determination of cyanide and thiocyanate in water samples.     

Simultaneous kinetic spectrophotometric determination of Cu(II), Co(II) and Ni(II) using partial least squares (PLS) regression

A partial least squares (PLS-1) calibration model based on kinetic—spectrophotometric measurement, for the simultaneous determination of Cu(II), Ni(II) and Co(II) ions is described. The method was based on the difference in the rate of the reaction between Co(II), Ni(II) and Cu(II) ions with 1-(2-pyridylazo)2-naphthol in a pH 5.8 buffer solution and in micellar media at 25°C. The absorption kinetic profiles of the solutions were monitored by measuring the absorbance at 570 nm at 2 s intervals during the time range of 0–10 min after initiation of the reaction. The experimental calibration matrix for the partial least squares (PLS-1) model was designed with 30 samples. The cross-validation method was used for selecting the number of factors. The results showed that simultaneous determination could be performed in the range 0.1-2 μg mL⁻¹ for each cation. The proposed method was successfully applied to the simultaneous determination of Cu(II), Ni(II) and Co(II) ions in water and in synthetic alloy samples.      

Simultaneous determination of Sb(III) and Sb(V) by partial least squares regression

A method for simultaneous spectrophotometric determination of Sb(III) and Sb(V) using multivariate calibration method is proposed. This method is based on the development of the reaction between the analytes and pyrogallol red at pH 2.00. The selection of variables was studied. A series of synthetic solutions containing different concentrations of Sb(III) and Sb(V) were used to check the prediction ability of the partial least squares model. The calibration curves were linear over the range of 0.3-3.4 and 0.3-3.0 μg ml⁻¹ for Sb(III) and Sb(V), respectively. The detection limits were 0.177 and 0.200 μg ml⁻¹ for Sb(III) and Sb(V), respectively.     

Simultaneous spectrophotometric determination of ethinylestradiol and levonorgestrel by partial least squares and principal component regression multivariate calibration

Two spectrophotometric methods for the determination of Ethinylestradiol (ETE) and Levonorgestrel (LEV) by using the multivariate calibration technique of partial least square (PLS) and principal component regression (PCR) are presented. In this study the PLS and PCR are successfully applied to quantify both hormones using the information contained in the absorption spectra of appropriate solutions. In order to do this, a calibration set of standard samples composed of different mixtures of both compounds has been designed. The results found by application of the PLS and PCR methods to the simultaneous determination of mixtures, containing 4–11 μg ml⁻¹ of ETE and 2–23 μg ml⁻¹ of LEV, are reported. Five different oral contraceptives were analyzed and the results were very similar to that obtained by a reference liquid Chromatographic method.     

Simultaneous determination of copper, nickel, cobalt and zinc using zincon as a metallochromic indicator with partial least squares

The partial least squares (PLS) applied to the simultaneous determination of the divalent ions of copper, nickel, cobalt and zinc based on the formation of their complexes with 2-carboxy-2′-hydroxy-5′-sulfoformazyl benzene (zincon). The absorption spectra were recorded from 515 through 750 nm. The effect of pH on sensitivity and the selectivity was studied in the range 3.0-10.0 and the pH 8.0 was choused according to net analyte signal (NAS) as a function of pH. The concentration range for Cu²⁺, Ni²⁺, Co²⁺and Zn²⁺ in solution calibration sets were 0-2.6, 0-4.6, 0-3.0 and 0-4.92 ppm, respectively. The root mean squares differences (RMSD) for copper, nickel, cobalt and zinc were 0.0181, 0.0488, 0.0309 and 0.0463, respectively.     

偏最小二乘分光光度法同时测定痕量铁、锰、铜、锌、钴和镍

痕量Fe^3 ,Mn^2 ,Cu^2 ,Zn^2 ,Co^2 ,Ni^2 与2－（5－溴－2－吡啶偶氮）－5－二乙氨基苯酚（5－Br-PADAP)和溴化十六烷基三甲基铵（CTMAB）在PH8．3时发生高灵敏显色反应，所形成的三元胶束络合的吸收光谱严重重叠，采用偏最小二乘法（PLS）辅助分光光度法测定了合成试样及饲料中上述6种痕量组分，结果表明，PLS法是化学计量学中一种可适用于基体较复杂的实际试样中痕量组分分光度同时测定的多元计算方法。