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Title

MCR-BANDS: A user friendly MATLAB program for the evaluation of rotation ambiguities in Multivariate Curve Resolution

AuthorsJaumot, Joaquim ; Tauler, Romà
KeywordsMCR-Bands
Rotational ambiguities
MCR-ALS
Software
Boundaries of feasible MCR solutions
Issue Date2010
PublisherElsevier
CitationEcotoxicology and Environmental Safety
AbstractA 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.
Publisher version (URL)http://dx.doi.org/10.1016/j.chemolab.2010.05.020
URIhttp://hdl.handle.net/10261/45528
DOI10.1016/j.chemolab.2010.05.020
ISSN0147-6513
E-ISSN1090-2414
Appears in Collections:(IDAEA) Artículos
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