荧光光谱数据解析中的信息冗余初步研究

The Preliminary Research on Information Redundance in Fluorescence Spectral Data Process

提出了光谱数据解析中的信息冗余系数的问题,从光谱数据处理过程中波段优化选择的方法入手,考察了多环芳烃(polycyclic aromatic hydrocarbons,PAHs)中的蒽、芘和菲三组分混合体系的荧光光谱数据,采用化学计量学中的主成分回归分析和波段变量选择的窗口移动法,通过理论分析和实验论证得到结论:(1)荧光光谱信号中存在信息冗余;(2)经冗余优化后的荧光光谱数据可以反演出更真实的样本的定量信息,对光谱重叠严重的多组分混合体系,采用冗余优化分析过的数据可以增加预测模型的灵敏度和稳定性。

This paper presented the problem of information redundance factor in spectral data analysis.Three-component mixtures fluorescence spectra data of anthracene,pyrene and phenanthrene,which were typical polycyclic aromatic hydrocarbons（PAHs）,were investigated through principal component regression anaylsis and move windows wavelength selection in chemometrics.Theoretical analysis and experimental result demonstrated that there was information redundancy in fluorescence signal;the data which have been optimized by redundancy techniques could show more realistic information of the test samples quantitatively,and for the multi-component mixed system with spectral overlapped seriously,analysis with the data which have been optimized through redundancy techniques could improve the sensitivity and stability of the models.