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首页> 外文期刊>Журнал аналитической химии >SIMULTANEOUS KINETIC-SPECTROPHOTOMETRIC DETERMINATION OF SULFIDE AND SULFITE USING PARTIAL LEAST SQUARES CALIBRATION AND GENETIC ALGORITHM VARIABLE SELECTION
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SIMULTANEOUS KINETIC-SPECTROPHOTOMETRIC DETERMINATION OF SULFIDE AND SULFITE USING PARTIAL LEAST SQUARES CALIBRATION AND GENETIC ALGORITHM VARIABLE SELECTION

机译：偏最小二乘校正和遗传算法变量选择同时动力学分光光度法测定硫化物和亚硫酸盐

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Simultaneous multicomponent analysis in usually carried out using multivariate calibration models such as partial least squares (PLS) that utilize the full spectrum. It has been demonstrated by both experimental and theoretical considerations that better results can by obtained by a proper selection of the spectral range to be included in calculations. Genetic algorithm (GA) is one of the most popular methods for selecting variables for PLS calibration of mixtures with almost identical spectra without loss prediction capacity. In this work a simple and precise method for rapid and accurate simultaneous determination of sulfide and sulfite ions based on the addition reaction of these ions with new fuchsin at pH 8 and 25°C using PLS regression and GAfor variable selection is proposed. The concentrations of sulfideand sulfite ions varied between 0.05-2.50 and 0.15-2.00 mu g/ml, respectively. A series of model solutions containing different concentrations of sulfide and sulfite were used to check theprediction ability of GA-PLS models. The root mean square error of prediction with PLS on the whole data set was 0.19 mu g/ml for sulfide and 0.09 mu g/ml for sulfite. After the application of G A, these values were reduced to 0.04 and 0.03 mu g/ml, respectively.
机译：同时进行多组分分析通常使用多元校准模型，例如利用全光谱的偏最小二乘（PLS）。通过实验和理论考虑都证明，通过适当选择要包括在计算中的光谱范围可以获得更好的结果。遗传算法（GA）是选择变量进行PLS校准的最常用方法之一，该混合物具有几乎相同的光谱而没有损失预测能力。在这项工作中，提出了一种简单而又精确的方法，该方法基于PLS回归和GA用于变量选择，基于这些离子与新品红在pH 8和25°C下的加成反应，可以快速，准确地同时测定硫化物和亚硫酸根离子。硫化物和亚硫酸根离子的浓度分别在0.05-2.50和0.15-2.00μg / ml之间变化。使用一系列含有不同浓度的硫化物和亚硫酸盐的模型溶液来检验GA-PLS模型的预测能力。在整个数据集上使用PLS预测的均方根误差对于硫化物为0.19μg/ ml，对于亚硫酸盐为0.09μg/ ml。施用G A后，这些值分别降至0.04和0.03μg / ml。

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