Determination of Lead and Arsenic in Soil Samples by X Fluorescence Spectrum Combined With CARS Variables Screening Method
JIANG Xiao-yu1, 2, LI Fu-sheng2*, WANG Qing-ya1, 2, LUO Jie3, HAO Jun1, 2, XU Mu-qiang1, 2
1. Engineering Research Center of Nuclear Technology Application, Ministry of Education, East China University of Technology, Nanchang 330013, China
2. State Key Laboratory of Nuclear Resources and Environment, East China University of Technology, Nanchang 330013, China
3. Yangtze University，Wuhan 430000, China
Abstract：As a quantitative analysis technique based on stoichiometry, X-ray fluorescence spectroscopy is very important to the prediction accuracy of the results. The competitive adaptive reweighted algorithm (CARS) adopted adaptive reweighted sampling technology and used interactive verification to select the lowest value square error (RMSECV) by interactive verification to find out the optimal combination of variables. To further improving the interpretation and prediction ability of PLS models, the competitive adaptive reweighted algorithm (CARS) was combined with X-ray fluorescence spectroscopy. A partial least square (PLS) model was established after screening the characteristic wavelength variables of lead and arsenic in the soil. Firstly, the CARS algorithm screened the wavelength variables closely related to lead content. When the sampling times were 26 times, 60 effective wavelength points were selected, and the wavelength variables closely related to arsenic content were screened. When the sampling times were 34 times, 19 effective wavelength points were selected. Then used the PLS method to establish the quantitative analysis model of lead and arsenic content in soil and compared it with the PLS model established by continuous projection algorithm (SPA) and Monte Carlo method. The results showed that the prediction sets Determination Coefficient (R2), Root Mean Square Error of Cross-Validation (RMSECV), Root Mean Square Error of Prediction (RMSEP) and Relative Prediction Deviation (RPD) of the lead CARS-PLS model were 0.995 5, 2.598 6, 3.228 and 9.401 1, respectively. Moreover, the prediction sets R2, RMSECV, RMSEP and RPD of arsenic CARS-PLS models were 0.999, 3.013 2, 2.737 1 and 8.211 6, respectively. The CARS-PLS model performance of the two elements is better than that of full-band PLS, SPA-PLS and MC-UVE-PLS model. The CARS-PLS algorithm based on the X fluorescence spectrum can effectively screen the characteristic wavelength, simplify the complexity of modeling, and improve the accuracy and robustness of the model.
江晓宇，李福生，王清亚，罗 杰，郝 军，徐木强. X射线荧光光谱结合CARS变量筛选选择方法用于土壤中铅砷含量的测定[J]. 光谱学与光谱分析, 2022, 42(05): 1535-1540.
JIANG Xiao-yu, LI Fu-sheng, WANG Qing-ya, LUO Jie, HAO Jun, XU Mu-qiang. Determination of Lead and Arsenic in Soil Samples by X Fluorescence Spectrum Combined With CARS Variables Screening Method. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(05): 1535-1540.
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