MCR-ALS Lite: Multivariate Curve Resolution - Alternating Least Squares
UnmixingMATLAB
Adrián Gómez-Sánchez
Lovelace's Square
MCR-ALS (Lite) performs Multivariate Curve Resolution by Alternating Least Squares with non-negativity constraints on both concentration and spectral profiles. It uses fast NNLS updates, spectral normalization, and Lack-of-Fit monitoring, providing compact code and real-time convergence plots.
References:
Tauler, R. (1995). Multivariate curve resolution applied to second order data. Chemometrics and Intelligent Laboratory Systems, 30(1), 133-146. https://doi.org/10.1016/0169-7439(95)00047-X
de Juan, A.; Tauler, R. (2021). Multivariate Curve Resolution: 50 years addressing the mixture analysis problem - A review. Analytica Chimica Acta, 1145, 59-78. https://doi.org/10.1016/j.aca.2020.10.051
Jaumot, J.; de Juan, A.; Tauler, R. (2015). MCR-ALS GUI 2.0: New features and applications. Chemometrics and Intelligent Laboratory Systems, 140, 1-12. https://doi.org/10.1016/j.chemolab.2014.10.003
Lawton, W. H.; Sylvestre, E. A. (1971). Self modeling curve resolution. Technometrics, 13(3), 617-633. https://doi.org/10.1080/00401706.1971.10488823
