A method is described for estimating the spectra of pure components from the spectra of unknown mixtures with various relative concentrations. This method is based on principal component analysis and a constrained nonlinear optimization technique and is applicable to qualitative analysis of mixtures of more than three components. The method gives two curves as the estimate of a component spectrum: one consists of the set of the maxima and the other consists of the set of the minima for all sampling points subject to a priori information. Experimental results of the estimation of the infrared absorption spectra of xylene-isomer mixtures are shown; the noise problem with this method is also discussed.
© 1983 Optical Society of America
Keiji Sasaki, Satoshi Kawata, and Shigeo Minami, "Constrained nonlinear method for estimating component spectra from multicomponent mixtures," Appl. Opt. 22, 3599-3603 (1983)