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On the ambiguity of the reaction rate constants in multivariate curve resolution for reversible first-order reaction systems |
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| Authors: | Henning Schröder Mathias Sawall Christoph Kubis Detlef Selent Dieter Hess Robert Franke Armin Börner Klaus Neymeyr |
| Institution: | 1. Universität Rostock, Institut für Mathematik, Ulmenstrasse 69, 18057 Rostock, Germany;2. Leibniz-Institut für Katalyse, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany;3. Evonik Performance Materials GmbH, Paul-Baumann Strasse 1, 45772 Marl, Germany;4. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany |
| Abstract: | If for a chemical reaction with a known reaction mechanism the concentration profiles are accessible only for certain species, e.g. only for the main product, then often the reaction rate constants cannot uniquely be determined from the concentration data. This is a well-known fact which includes the so-called slow-fast ambiguity. |
| Keywords: | Spectral recovery Factor analysis Nonnegative matrix factorization Kinetic modeling Feasible rate constants Area of feasible solutions |
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