How To Apply the Complementarity and Coupling Theorems in MCR Methods: Practical Implementation and Application to the Rhodium-Catalyzed Hydroformylation

Abstract

Multivariate curve resolution techniques can be used in order to extract from spectroscopic data of chemical mixtures the contributions from the pure components, namely, their concentration profiles and their spectra. The curve resolution problem is by nature a matrix factorization problem, which suffers from the difficulty that the pure component factors are not unique. In chemometrics the so-called rotational ambiguity paraphrases the existence of numerous, feasible solutions. However, most of these solutions are not chemically meaningful. The rotational ambiguity can be reduced by adding additional information on the pure factors such as known pure component spectra or measured concentration profiles of the components. The complementarity and coupling theory (as developed in J. Chemometrics 2013 27, 106–116) provides a theoretical basis for exploiting such adscititious information in order to reduce the ambiguity. In this work the practical application of the complementarity and coupling theory is expl...