Multivariate Curve Resolution - Alternating Least Squares Method (MCR-ALS)
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In this article, we explore two key methodologies in multivariate curve resolution: the Alternating Least Squares method and MCR-ALS. These techniques serve as vital tools in chemical analysis, enabling the separation and identification of components within complex mixtures to enhance our understanding of chemical reactions and processes. The algorithm typically involves iteratively optimizing concentration profiles and pure component spectra through alternating least squares minimization. Through in-depth comprehension of these methods, we can effectively apply them to solve various chemical challenges, including pharmaceutical analysis, environmental pollutant detection, and biomolecular studies. This article examines the underlying working principles of these methods and demonstrates their practical implementation for chemical analysis, featuring key computational steps such as data preprocessing, constraint application, and convergence criteria monitoring.
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