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。     

偏最小二乘吸光光度法同时测定钡和锶的研究

二溴对甲基偶氮甲磺（ＤＢＭ－ＭＳＡ）在磷酸介质中能与Ｂａ（Ⅱ）、Ｓｒ（Ⅱ）形成稳定的络合物。研究了该显色体系的反应条件以及应用偏最小二乘法（ＰＬＳ）处理两者叠吸收峰,建立了光度法同时测定Ｂａ（Ⅱ）和Ｓｒ（Ⅱ）的方法。方法用于合成试样和除氧剂试样中两元素含量的测定,结果满意。     

偏最小二乘光度法同时测定多种酚的研究有应用

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。     

模糊聚类—偏最小二乘光度法同时测定锇钌

将模糊聚类分析与偏最小二乘相结合，对锇，钌双组份重叠光谱进行解析；较好地解决了校正分析中校准模型的优化问题，提高了分析结果的准确度；研究了锇，钌－ＳｎＣｌ２－乳化剂Ｏ－阿拉伯树胶－丁基罗丹明Ｂ高灵敏多元离子缔合物显色体系。锇，钌的检出限分别为０．６３２μｇ／Ｌ和０．３６８μｇ／Ｌ，模拟地质样品分析结果的相对误差小于±１０％。     

偏最小二乘光度法同时测定铜和铁的研究及应用

７－（１－苯偶氮）－８－羟基喹啉－５－磺酸钠在ＰＨ＝４．７５ＨＡｃ－ＮａＡｃ缓冲溶液中能与Ｃｕ（Ⅱ）和ＦＥ（Ⅲ）形成稳定的络合物，本文研究了Ｃｕ（Ⅱ）－ＰＡＨＱＳ、Ｆｅ（Ⅲ）－ＰＡＨＱＳ体系的显色条件，以偏最小二乘法处理两者重叠吸收峰，建立了光度法同时测定铜和铁的方法。     

稳健偏最小二乘光度法同时测定贵金属元素锇和钌

本文将稳健偏最小二乘法用于贵金属元素锇、钌的光度法同时测定，较好地解决了实际校准模型由于实验误差偏离正态分布使计算结果的精度遭到破坏的问题。     

偏最小二乘法辅助分光光度法同时测定痕量锰、铁、铜和锌

痕量Mn（Ⅱ）、Fe（Ⅲ）、Cu（Ⅱ）和Zn（Ⅱ）与2－（5－溴－2－吡啶偶氮）－5－二乙氨基苯酚和聚乙二醇辛基本基醚在pH8．8发生高灵敏的显色反应，所形成的三元胶束络合物的吸收光谱严重重叠，用偏最小二乘法（PLS）辅助分光光度法成功地同时测定了模拟试样及铝合金和饲料添加剂中上述四种痕量组分。结果表明，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.     

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。     

Flow-Injection Simultaneous Chemiluminescence Determination of Ascorbic Acid and L-Cysteine with Partial Least Squares Calibration

In this paper, a flow-injection chemiluminescence system is proposed for simultaneous determination of ascorbic acid and L-cysteine with partial least squares calibration. This method is based on the fact that both AA and Cys can quantitatively reduce Fe³⁺ to Fe²⁺, and that the reaction rates of AA and Cys with Fe³⁺ are different. The reduced product Fe²⁺ was detected with the luminol-Fe²⁺–O₂ CL system. The CL intensity was measured and recorded at different reaction times of Fe³⁺ with AA and Cys, and the obtained data was processed by the chemometric approach of partial least squares. The experimental calibration set was composed of 16 sample solutions using an orthogonal calibration design for two component mixtures. The calibration curve was linear over the concentration range of 0.066µgmL^–1 and 0.440µgmL^–1 for ascorbic acid and L-cysteine, respectively. The proposed method was successfully applied to the simultaneous determination of both analytes in pharmaceutical formulations and human urine samples.     

Rapid Determination of Cotton Content in Textiles by Near-Infrared Spectroscopy and Interval Partial Least Squares

Textile products must be marked by fabric type and composition on the label and cotton is by far the most important fiber in the industry and often needs fast quantitative analysis. The corresponding standard methods are very time-consuming and labor-intensive. The work focuses on exploring the feasibility of combining near-infrared (NIR) spectroscopy and interval-based partial least squares (iPLS) for determining cotton content in textiles. Three types of partial least square (PLS)-based algorithms were used for experimental measurements. A total of 91 cloth samples with cotton content ranging from 0 to 100% (w/w) were collected and all compositions are commercially available on the market in China. In all cases, the original spectrum axis was split into 20 subintervals. As a result, three final models, i.e., the iPLS model on a single subinterval, the backward interval partial least squares (biPLS) model on the region remaining six subintervals, and the moving window partial least squares (mwPLS) model with a window of 75 variables, achieved better results than the full-spectrum PLS model. Also, no obvious differences in performance were observed for the three models. Thus, either iPLS or mwPLS was preferred considering their simplicity, which suggested that iPLS and mwPLS combined with NIR technique may have potential for the rapid determination of the cotton content of textile products with comparable accuracy to standard procedures. In addition, this approach may have commercial and regulatory advantages that avoid labor-intensive and time-consuming chemical analysis.     

催化动力学光度法测定痕量铌

在稀硫酸介质中，铌（Ⅴ）灵敏催化溴酸钾氧化氯磺酚Ｓ褪色反应，据此建立了催化动力学光度法测定铌的新方法。线性范围为０．００５￣０．１ｍｇ／Ｌ，检测限２．９μｇ／Ｌ。本法准确、灵敏、简便，已用于合金钢中微量铌的测定。     

加权最小二乘光度法同时测定钨和钼

痕量钨和钼与芦丁在混合表面活生剂（ＣＴＭＡＢ＋Ｂｒｉｊ－３５）存在下，于ｐＨ５．４ＨＡＣ－ＮａＡｃ介质中产生灵敏的显色反应，所形成的胶束配合物的吸收峰严重重叠。用加权最小二乘法成功地同时测定了混合样中的两组分。     

Near-Infrared Spectroscopy Analytical Model Using Ensemble Partial Least Squares Regression

A novel ensemble-based feature selection method was developed which is designated as ensemble partial least squares regression coeffientents (EPRC). It was composed of two steps: generating a series of different single feature selectors and aggregating them to reach a consensus. Specifically, the bootstrap resampling approach was used to generate a diversity of single feature selectors, and the absolute values of the regression coefficients of the partial least squares (PLS) model were used to rank the features. Next, these feature rankings out of single feature selectors were aggregated by the weighted-sum approach. Finally, coupled with the regression model, the features selected by EPRC were evaluated through cross validation and an independent test set. By experiments of constructing the spectroscopy analysis model on three near infrared spectroscopy (NIRS) datasets, it was shown that the EPRC located key wavelengths, gave a promotion to regression performance, and was more stable and interpretable to the domain experts.     

阳离子交换树脂分离-偏最小二乘光度法测定地质样品中的金、铂、钯、铑

本文采用阳离子交换树脂分离地质样品中的贱金属元素，利用偏最小二乘回归光度法在Mn＋－SnCl2－丁基罗丹明B－阿拉伯胶－乳化剂OP高灵敏的离子缔合物体系中对金、铂、钯、铑同时进行测定。结果表明，该方法灵敏度高，操作简便，可同时测定地质样品中痕量贵金属元素金、铂、钯、铑，其标准回入回收率为92．4％～107％。