(支持向量回归-吸光光度法同时测定溶液中的Pb.docVIP

(支持向量回归－吸光光度法同时测定溶液中的Pb, Cd, Zn 陈念贻1，丁亚平1, 李国正2, 叶晨洲2，吴庆生3 上海大学化学系计算机化学研究室，上海 200436 ; 2.上海交通大学图象及模式识别研究所，上海200030; 3.同济大学化学系，上海200092　) 摘要: 铅锌的湿法冶金实时监控需要同时快速测定溶液中的铅,镉,锌，因三者产生的吸收光谱严重重叠，故 用支持向量回归算法作多变量SVR算法预报误差最小。这说明支持向量回归是一种多变量校正的有用算法。 关键词: 支持向量回归，多变量校正，吸光光度法，铅镉锌同时测定。 中图分类号：O 06-04 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; Institute of Image and Pattern Recognition, JiaoTong University, Shanghai 200030,China 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. 在铅锌水法冶金过程中，溶液中经常同时存在铅、锌、镉。为了对生产实现实时监控，需要经常对生产中的溶液取样分析。因此要求建立某种对溶液中这三种元素同时快速测定的方法。通常这类问题采用多波段光谱数据和多变量校正来解决。通用的多变量校正用PLS线性回归或人工神经网络计算[1-4]。鉴于这类问题实际上或多或少带有某种非线性，用线性回归易产生欠拟合问题又能拟合非线性数据的支持向量回归代替上述两种算法作多变量校正μg/ml 和0.2μg/ml 的工作液。T(4－MOP)P卟啉试剂用DMF溶剂配成0.004％(5.44(10-5mol/L)的溶液；NaOH溶液配成1mol/L的溶液。 光吸收测定采用国产721型分光光度计和日本产日立－557型双光束双波长分光光度计。 实验步骤 在25ml