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Author
S.C. Cruz
G. Rothenberg
J.A. Westerhuis
A.K. Smilde
Year
2008
Title
Estimating kinetic parameters of complex catalytic reactions using a curve resolution based method
Journal
Chemometrics and Intelligent Laboratory Systems
Volume | Issue number
91 | 2
Pages (from-to)
101-109
Document type
Article
Faculty
Faculty of Science (FNWI)
Institute
Swammerdam Institute for Life Sciences (SILS)
Abstract
A Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) based algorithm is used to extract kinetic parameters from on-line FT - NIR data of a series of Heck reactions between iodobenzene and n-butyl acrylate (NBA), measured at different temperatures with different catalysts. Four catalysts are prepared in situ from a Pd(OAc)(2) (precursor), and a ligand (triphenyl-phosphine and triphenyl-phosphite) in different ligand/Pd ratios. The entire dataset for all reactions is then used to calculate the kinetic parameters directly from the spectra. The algorithm is first validated using simulated data and then applied to the experimental data. The results are compared with those from a calibration model. Coupled with a kinetic model and some a priori information over the system, the algorithm yields good results within a range of feasible starting values of the model parameters.
URL
go to publisher's site
Language
Undefined/Unknown
Permalink
http://hdl.handle.net/11245/1.293450

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