光学学报, 2017, 37 (6): 0630004, 网络出版: 2017-06-08   

基于特征区间联合-偏最小二乘的Zn(II)、Co(II)同时测量方法

Simultaneously Measuring Method for Zn(II)、Co(II) Based on Feature Interval Association-Partial Least Squares
作者单位
中南大学信息科学与工程学院, 湖南 长沙 410083
摘要
针对Zn(II)、Co(II)混合溶液的紫外可见(UV-Vis)吸收光谱重叠严重、难以分离的问题, 提出了一种基于特征区间联合-偏最小二乘的Zn(II)、Co(II)同时测量方法。针对混合溶液在400~800 nm波长段的吸收光谱, 利用特征区间联合法以分区的方式对Zn(II)、Co(II)的特征区间进行筛选, 并以留一交叉验证均方根误差VRMSECV最小和决定系数R2最大挑选出Zn(II)、Co(II)的最优特征区间; 再联合这些最优子区间建立偏最小二乘(PLS)模型, 从而获得Zn(II)、Co(II)离子浓度。结果证明, 该方法不仅能降低波长筛选的复杂度, 还能保证波长筛选过程的稳定性, 从而将Zn(II)模型的VRMSECV及预测平均相对误差降低到0.0483和3.48%, Co(II)模型的VRMSECV及预测平均相对误差降低到0.0501和4.25%, 并将Zn(II)、Co(II)模型R2值提高到99.41%和99.22%; 同时, 还可以将光谱仪的Zn(II)、Co(II)扫描波段固定在所选的特征区段, 大幅提高光谱检测效率。
Abstract
A simultaneously measuring method for Zn(II)、Co(II) based on feature interval association-partial least squares is proposed to solve the problem that the ultraviolet visible (UV-Vis) absorption spectrum of mixed solution with Zn(II), Co(II) is seriously overlapped and difficult to separate. For the absorption spectrum in the range of 400~800 nm of mixed solution, the method of feature interval association is used to select the characteristic interval of Zn(II) and Co(II) in the way of partition, and the optimal feature interval of Zn(II) and Co(II) is selected by the minimum root mean square error of cross validation VRMSECV and the maximum determination coefficient R2. Finally, these optimal intervals are associated to establish partial least squares (PLS) model, and ion concentrations of Zn(II) and Co(II) are obtained. The result indicates that the proposed method can not only reduce the complexity of the wavelength selection, but also ensure the stability of the wavelength selection process. Thus, the VRMSECV and the predicted average relative error of Zn(II) model are reduced to 0.0483 and 3.48%. The VRMSECV and the predicted average relative error of Co(II) model are reduced to 0.0501 and 4.25%. And the R2 of Zn(II) and Co(II) are increased to 99.41% and 99.22%. In addition, the application of the method can fix the scanning spectrum of Zn(II) and Co(II) in the selected feature intervals, which greatly improves the efficiency of spectrum detection.

朱红求, 邹胜男, 阳春华, 李勇刚, 陈俊名. 基于特征区间联合-偏最小二乘的Zn(II)、Co(II)同时测量方法[J]. 光学学报, 2017, 37(6): 0630004. Zhu Hongqiu, Zou Shengnan, Yang Chunhua, Li Yonggang, Chen Junming. Simultaneously Measuring Method for Zn(II)、Co(II) Based on Feature Interval Association-Partial Least Squares[J]. Acta Optica Sinica, 2017, 37(6): 0630004.

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