Please use this identifier to cite or link to this item:
|Título :||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|
|Autor :||Garrido, M., Larrechi, M. S., Rius, F. X., Tauler Ferré, Romà|
|Palabras clave :||Multivariate Curve Resolution|
Alternating Least Squares
Non-linear constrained optimization
|Fecha de publicación :||28-Apr-2005|
|Citación :||Chemometrics and Intelligent Laboratory Systems 76(2): 111-120 (2005)|
|Resumen:||This 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.|
|Descripción :||10 pages, 7 figures, 1 table.-- Available online Nov 6, 2004.|
|Versión del editor:||http://dx.doi.org/10.1016/j.chemolab.2004.10.001|
|Appears in Collections:||(IDAEA) Artículos|
Files in This Item:
There are no files associated with this item.
Show full item recordCSIC SFX Links
Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.