紫外光谱重叠的多组分混合物体系的同时定量测定

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摘要：提出一种可将紫外吸收光谱严重重叠的混合物体系准确定量分析的方法。该方法利用系统聚类结合加和性检验而得的优化波长集合有效地降低了混合物光谱的相关性。通过选取优化波长集合内的波长点的信息，把吸光系数和待测浓度同时作为自变量，建立非线性优化模型，对于组分间浓度差较小的混合物体系经一次优化分析计算可得待测浓度;混合物中组分浓度差较大的体系经四次左右优化迭代，逐步降低误差的分析结果，相对误差可控制在3.63%之内。分析结果表明该法稳定、准确、简便快速，可对多组分混合物体系进行定量测定。

关键词：紫外光谱;系统聚类;多组分定量分析;迭代;非线性规化

Abstract：The simultaneous multi-component quantitative determination was proposed without any chemical separation procedure. The method uses optimum wavelength gather obtained after hierarchical clustering and additive validation to reduce correlation of the component spectra. Information of 30 wavelength points after hierarchical clustering analysis was taken and,with the information of optimum wavelength gather,the absorptivity coefficient and component concentration of solutions were treated as independent variables,and a constrained optimization model was set up. The concentration awaiting test can be obtained after one optimization calculation for the mixed solution in which the concentration of every component is close to each other. But for some solutions in which component concentration is not close to each other,iterative optimization is necessary. The final results obtained are satisfying with a good accuracy and precision only after about 4 times of iterations,and the relative error can be controlled in 3.63%. So this method can be used for quantitative analysis of overlapping UV spectra.

Key words：Ultraviolet spectra;Hierarchical clustering;Multi-component quantitative analysis;Iteration;Nonlinear programming

收稿日期: 2006-03-10 修订日期: 2006-06-16

中图分类号:

O657.3

通讯作者: 刘慧 E-mail: huizi421@126.com

引用本文:

刘慧,胡仰栋,卢彦越. 紫外光谱重叠的多组分混合物体系的同时定量测定[J]. 光谱学与光谱分析, 2007, 27(07): 1416-1419.
LIU Hui,HU Yang-dong,LU Yan-yue. Study of Simultaneous Quantitative Analysis of Overlapping UV Spectra . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2007, 27(07): 1416-1419.

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https://www.gpxygpfx.com/CN/Y2007/V27/I07/1416