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

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...

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Veröffentlicht in:Chemometrics and intelligent laboratory systems Jg. 103; H. 2; S. 96 - 107
Hauptverfasser: Jaumot, Joaquim, Tauler, Romà
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Elsevier B.V 01.10.2010
Schlagworte:
Boundaries of feasible MCR solutions
MCR-ALS
MCR-Bands
Rotational ambiguities
Software
MCR-Bands
MCR-ALS
Software
Rotational ambiguities
Boundaries of feasible MCR solutions
ISSN:0169-7439, 1873-3239
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Beschreibung
Zusammenfassung: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.
ISSN:0169-7439
1873-3239
DOI:10.1016/j.chemolab.2010.05.020