完全未知混合体系的纯物种光谱辨析

Advanced Algorithm for Determining Component Spectra from a Set of Unknown Multicomponent Mixture Spectra

基于因子分析的迭代目标转换算法,本文提出一种从完全未知混合物体系中获取纯物种光谱的解析方法.该法简单明瞭,不增加任何困难即可拓广至含n组份的混合体系,对光谱峰形状亦无任何附加限制要求.先采用计算机模拟技术对该法进行了校验,继用于紫外可见与荧光光谱的实际混合体系的解析,均获满意结果.

Based on the iterative target transformation of factor analysis a new algorithm for estimating the component spectra from multicomponent mixture system is developed in this paper. The method is simple and clear, and no additional restriction upon the shapes of the component spectra is necessary. The method can also be extended to the spectra resolution of n-component mixture systems without any additional difficulty. The computer simulation technique was first used to verify the algorithm, and then the practical data collected from UV spectrophotometer and fluorescence spectroscopy were also analyzed by the proposed method. Satisfactory results were obtained.