Multivariate Curve Resolution Alternating Least Squares applied to Chromatographic Data: From the Basics to the Recent Advances

Abstract

This revision presents applications of multivariate curve resolution alternating least squares (MCR-ALS) applied to chromatographic data. Initially, the fundamentals and recent advances of the MCR-ALS method will be presented. Several critical issues such as data organization, advantages of the modelling, constraints, evaluation of ambiguity and the use for mathematical separation is discussed. An extensive revision of the papers on MCR-ALS applied to chromatographic data reported up to 2020 is presented. A practical example of an innovative application of cholesterol lowering drugs using supercritical fluid chromatography (SFC) is described highlighting important aspects of the method. At the end, a list of links to MCR-ALS algorithms and graphical interfaces developed in Matlab, R and Python 3 is provided.