Calculation of band boundaries of feasible solutions obtained by

M. GARRIDO; M. S. LARRECHI; F. X. RIUS; R. TAULER

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Elsevier

Año: 2005 vol. 76 p. 111 - 120

0169-7439

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. 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. 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. 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. 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. 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.