Tutorial on the fitting of kinetics models to multivariate spectroscopic measurements with non-linear least-squares regression

The continuing development of modern instrumentation means an increasing amount of data is being delivered in less time. As a consequence, it is crucial that research into techniques for the analysis of large data sets continues. However, even more crucial is that once developed these techniques are disseminated to the wider chemical community. In this tutorial, all the steps involved in the fitting of a chemical model, based on reaction kinetics, to measured multiwavelength spectroscopic data are presented. From postulation of the chemical model and derivation of the appropriate differential equations, through to calculating the concentration profiles and, using non-linear regression, fitting of the rate constants of the model to measured multiwavelength data. The benefits of using multiwavelength data are both discussed and demonstrated. A number of real examples where the described techniques are applied to real measurements are also given. © 2005 Elsevier B.V. All rights reserved.

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