Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 103, Issue 2, Pages 96-107Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemolab.2010.05.020
Keywords
MCR-Bands; Rotational ambiguities; MCR-ALS; Software; Boundaries of feasible MCR solutions
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A new user friendly graphical interface and a command line MATLAB computer program for the evaluation of the extent of rotation ambiguities associated to Multivariate Curve Resolution solutions are presented. Different examples of application are shown including the simultaneous analysis of multiple data sets and the implementation of local rank and trilinearity constraints, basic tools to reduce and eliminate rotation ambiguities. The program allows for an easy check of the extent of rotation ambiguity remaining in Multivariate Curve Resolution solutions in the investigation of a particular system and it also allows for the checking of the effect of applied constraints. In this way, conditions and limitations to achieve optimal solutions in Multivariate Curve Resolution are easily assessed. (C) 2010 Elsevier B.V. All rights reserved.
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