Multivariate curve resolution with alternating least squares: description, operation and aplications

Quimica nova

Tauler, Rom๠ Alexandrino, Guilherme Lionello²  Poppi, Ronei Jesus²  Valderrama, Patrícia³  Março, Paulo Henrique³ 

[1] Institute of Environmental Diagnostics and Water Studies IDAEA-CSIC Jordi Girona, Barcelona, Spain;Universidade Estadual de Campinas, Campinas, Brasil;Universidade Tecnológica Federal do Paraná, Campo Mourão, Brasil

关键词: chemometrics;    resolution methods;    signal separation.;   

DOI  :  10.5935/0100-4042.20140205

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

Multivariate Curve Resolution with Alternating Least Squares (MCR-ALS) is a resolution method that has been efficiently applied in many different fields, such as process analysis, environmental data and, more recently, hyperspectral image analysis. When applied to second order data (or to three-way data) arrays, recovery of the underlying basis vectors in both measurement orders (i.e. signal and concentration orders) from the data matrix can be achieved without ambiguities if the trilinear model constraint is considered during the ALS optimization. This work summarizes different protocols of MCR-ALS application, presenting a case study: near-infrared image spectroscopy.

【 授权许可】

CC BY