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Calculation of band boundaries of feasible solutions obtained by Multivariate Curve Resolution–Alternating Least Squares of multiple runs of a reaction monitored by NIR spectroscopy

AuthorsGarrido, Mariano; Larrechi, M. S.; Rius, F. X.; Tauler, Romà
KeywordsMultivariate Curve Resolution
Alternating Least Squares
Non-linear constrained optimization
Band boundaries
Epoxy resins
Issue Date28-Apr-2005
CitationChemometrics and Intelligent Laboratory Systems 76(2): 111-120 (2005)
AbstractThis study describes a method for calculating the band boundaries of feasible solutions for spectra and concentration profiles obtained by Multivariate Curve Resolution–Alternating Least Squares (MCR–ALS) analysis of a spectroscopic NIR data set. The data set is obtained by monitoring in situ the model reaction between phenyl glycidyl ether (PGE) and aniline. As this system happened to be rank-deficient, the resolution strategy used matrix augmentation. The calculation of band boundaries of feasible solutions is extended here to the simultaneous analysis of multiple data matrices. The boundaries were obtained by a non-linear constrained non-linear optimisation. The influence that the number and type of data matrices in the simultaneous analysis have on the amplitude of band boundaries is also discussed.
Description10 pages, 7 figures, 1 table.-- Available online Nov 6, 2004.
Publisher version (URL)http://dx.doi.org/10.1016/j.chemolab.2004.10.001
Appears in Collections:(IDAEA) Artículos
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