English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/11987
Compartir / Impacto:
Add this article to your Mendeley library MendeleyBASE
Citado 27 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL

Comparison of PARAFAC2 and MCR-ALS for resolution of an analytical liquid dilution system

AutorZachariassen, Christian B.; Larsen, Jan; Van den Berg, Frans; Bro, Rasmus; Juan, Anna de; Tauler, Romà
Palabras clavePARAFAC2
Multivariate curve resolution
Intramolecular distribution of esterification
Analytical liquid dilution system
Fecha de publicación9-mar-2006
CitaciónChemometric and Intelligent Laboratory Systems 83(1): 13-25 (2006)
ResumenAn analytical liquid dilution system is proposed to collect information on the intramolecular distribution of ester groups on the pectin carbohydrate backbone by injecting a solution of pectin into a carrier stream containing a fixed concentration of dye. The dye binds site-specifically to the poly-α-(1→4)-D-galacturonic acid units which are not esterified. The carrier stream is led to a Continuously Stirred Tank Reactor (CSTR). The pectin is slowly diluted while UV–VIS spectra are continuously recorded at the reactor outlet, providing a wavelength-by-time matrix for every sample. Thirty-one pectins, enzymatically deesterified to give different ester distributions, are measured using remethylated lemon pectin as starting material. The combined sample matrices are analysed using multi-sample Multivariate Curve Resolution (MCR) and PARAFAC2, both Alternating Least Squares (ALS) regression algorithms. Both algorithms successfully describe the data giving a lack of fit between 2.0% and 8.3%, depending on the number of components extracted and the choice of constraints applied. The paper discusses how and on which terms the two algorithms can be compared. Interpretable information about the deesterification pattern of the pectin-related species and the extent of deesterification is obtained from the resolved dilution concentration profiles. The most detailed chemical description of the pectin-dye species is obtained with an unconstrained MCR-ALS five-component model.
Descripción13 pages, 3 tables, 9 figures.-- Printed version published Jul 7, 2006.
Versión del editorhttp://dx.doi.org/10.1016/j.chemolab.2005.12.010
Aparece en las colecciones: (IDAEA) Artículos
Ficheros en este ítem:
No hay ficheros asociados a este ítem.
Mostrar el registro completo

NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.