Uniqueness and rotation ambiguities in Multivariate Curve Resolution methods

摘要: Abstract The presence of rotation ambiguities and unique solutions in Multivariate Curve Resolution (MCR) chemometric methods is discussed detail. Using recently proposed graphical approaches to display the bands areas feasible a subspace reduced dimensions, results obtained by different MCR are compared. These show that under particular set constraints, can differ among them also from true solution depending on initial estimates applied algorithm. In absence rotational ambiguities, all should give same which be equal one. Many literature like MCR-ALS, RFA, MCR-FMIN, or MCR-BANDS confirmed valid within band area solutions. On contrary, according this study, its present implementation, minimum volume simplex analysis, MVSA method unfeasible when resolving bilinear data systems with more than two components, because it only applies non-negativity constraints concentration profiles not spectral profiles.