Multivariate Curve Resolution (MCR). Solving the mixture analysis problem

Abstract

This article is a tutorial that focuses on the main aspects to be considered when applying Multivariate Curve Resolution to analyze multicomponent systems, particularly when the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) algorithm is used.

Abstract

This article is a tutorial that focuses on the main aspects to be considered when applying Multivariate Curve Resolution to analyze multicomponent systems, particularly when the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) algorithm is used. These aspects include general MCR comments on the potential fields of application and construction of data structures and details linked to each of the steps in the application workflow of the MCR-ALS algorithm ( e.g., selection of initial estimates, choice and application of constraints, quality parameters of models and assessment of ambiguity,…). Two examples with downloadable data sets are shown for orientation on the practical use of this methodology.