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Rapid estimation of rate constants using on-line SW-NIR and trilinear models by Sabina Bijlsma; D.J. Louwerse (Ad); Willem Windig; Age K. Smilde is a Chemistry article available to read on EtoBox.

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In this paper, two algorithms are presented to estimate reaction rate constants from on-line short-wavelength near-infrared (SW-NIR) measurements. These can be applied in cases where the contribution of the different species in the mixture spectra is of exponentially decaying character. From a single two-dimensional dataset two two-way datasets are formed by splitting the original dataset such that there is a constant time lag between the two two-way datasets. Next, a trilinear structure is formed by stacking these two two-way datasets into a three-way array. In the ®rst algorithm, based on the generalized rank annihilation method (GRAM), the trilinear structure is decomposed by solving a generalized eigenvalue problem (GEP). Because GRAM is sensitive to noise it leads to rough estimations of reaction rate constants. The second algorithm (LM±PAR) is an iterative algorithm, which consists of a combination of the Levenberg±Marquardt algorithm and alternating least squares steps of the parallel factor analysis (PARAFAC) model using the GRAM results as initial values. Simulations and an application to a real dataset showed that both algorithms can be applied to estimate reaction rate c

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Author

Sabina Bijlsma; D.J. Louwerse (Ad); Willem Windig; Age K. Smilde

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0003-2670)

Published

1998

Language

EN

Field

Chemistry (Physical Sciences)