Restricted Least Squares Estimation of the Spectra and Concentration of Two Unknown Constituents Available in Mixtures

Abstract

The problem considered is the identification of two unknown chemical compounds and the estimation of their proportions in a set of unknown mixtures of the two compounds, given data that are vectors of measurements on their mixtures. It is assumed that the expected value of a mixture vector is an unknown convex linear combination of two unknown component vectors and least squares estimation is used to obtain a set of possible solutions of the mixing proportions and the component vectors. Obtaining a unique solution requires additional constraints or information. The solution set is interpreted geometrically and examples involving amino acids and light absorbance data are given.

KEY WORDS:

• Mixtures
• Least squares
• Principal components