Optimal designs of experiments for non-isothermal kinetic rates: analysis of different strategies
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We consider the dependence on the measurement schedule of optimal experiments for kinetic parameters when the rates are temperature-dependent and follow the Arrhenius law. We compare three different approaches using the D-optimality criterion: (1) a locally optimal design based on a sequence of four batches where the process is observed at a single time; (2) two batches carried out at constant temperature where the process is observed at a pre-defined grid of times; and (3) a single batch where the temperature profile is optimal regarding the amount of information extracted and the process is observed at a pre-defined grid of times. An extension of the generalized equivalence theorem of optimal experimental design provides insight into the structure of the designs we find. The local D-optimality of the designs obtained is validated using the extended theorem for the latter two approaches.
KeywordsDynamic experiments Optimal design of experiments Kinetic rates Non-isothermal kinetics
- Atkinson AC (2016) Optimum experiments with sets of treatment combinations. In: Müller CH, Kunert J, Atkinson AC (eds) mODA 11—advances in model-oriented design and analysis. Springer, Heidelberg, pp 19–26Google Scholar
- Fedorov VV (1972) Theory of optimal experiments. Academic Press, CambridgeGoogle Scholar
- Rosenthal RE (2015) GAMS—a user’s guide. Washington, DC, USA. https://www.gams.com/help/topic/gams.doc/userguides/GAMSUsersGuide.pdf