Sopport Vector Regression Applied to Simultaneous Determination of Pb, Cd, Zn by Spectrophotometric Method
Chen Nian-yi1, Ding Ya-ping1, Li Guo-zhen2, Ye Cheng-zhou2 Wu Qingsheng3 (1. Laboratory of Chemical Data Mining, Department of Chemistry, Shanghai University, Shanghai 200436,China; 2. Institute of Image and Pattern Recognition, JiaoTong University, Shanghai 200030,China 3. Department of Chemistry,Tongji University,Shanghai,200092,China)
Abstract: In the hydrometallurgy of lead and zinc it is necessary to determine Pb, Cd and Zn simultaneously, but the absorption spectra of the complexes are overlapped to each other. A new method of data mining, support vector regression, has been applied to the multi-variate calibration in the simultaneous determination of Pb, Cd and Zn ions in aqueous solutions by spectrophotometric method. And the results of computation have been compared with the corresponding results of linear regression and ANN. It has been found that the averaged accuracy of the results of support vector regression is better than the results obtained by linear regression or ANN. So that support vector regression should be considered as a promising computation method in calibration of analytical chemistry. Key words: support vector regression, multivariate calibration, spectrophotometric method, simultaneous determination of Pb, Cd and Zn.
表 1 三种算法平均计算误差的比较 Table 1 Comparison of the averaged errors of computation by three methods 多变量校正算法 平均绝对差值 平均平方差值 线性回归 ANN SVR 0.9882 0.1847 0.1756 3.6655 0.0751 0.0705
可以看出：SVR算法的误差最小。SVR计算值与实际值对比如表2所示。
表2 SVR 算法的计算结果与实际值对比 Table 2 Comparison of the results of computation by SVR with the real values 配制浓度 10-6mol/L SVR计算浓度 10-6mol/L Pb Cd Zn 1.20 0.30 6.00 0.30 1.50 6.00 1.00 0.50 5.00 0.50 1.00 2.00 1.00 1.60 5.00 0.80 1.00 3.00 0.60 0.40 1.00 0.20 2.00 4.00 Pb Cd Zn 1.14 0.27 5.49 0.37 1.61 6.71 1.02 0.50 5.48 0.48 1.06 1.76 1.14 1.70 5.50 0.78 0.96 2.92 0.68 0.47 1.21 0.17 1.91 3.51
图1表示含Pb2+, Cd2+, Zn2+溶液各离子单独的和混合物的吸光度曲线。
Fig. 1 Absorption spectra 1 is absorption peak of reagent, 〔T(4-MOP)P〕=2×10-6mol/L 2,3,4 are the peaks of the complexes of Zn,Cd and Pb respectively, 〔Zn2+〕=〔Cd2+〕=〔Pb2+〕= 2×10-6mol/L 〔T(4-MOP)P〕= 6.45×10-6mol/L (1: water as reference, 2,3,4: reagent as reference)
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