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Optimal designs of experiments for non-isothermal kinetic rates: analysis of different strategies

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Abstract

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.

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Authors and Affiliations

  1. Department of Chemical and Biological Engineering, ISEC, Polytechnic Institute of Coimbra, Coimbra, Portugal

    Belmiro P. M. Duarte

  2. CIEPQPF, Department of Chemical Engineering, University of Coimbra, Rua Sílvio Lima, Polo II, 3030–790, Coimbra, Portugal

    Belmiro P. M. Duarte

  3. Department of Statistics, London School of Economics, London, WC2A 2AE, UK

    Anthony C. Atkinson

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  1. Belmiro P. M. Duarte
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  2. Anthony C. Atkinson
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Correspondence to Belmiro P. M. Duarte.

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Duarte, B.P.M., Atkinson, A.C. Optimal designs of experiments for non-isothermal kinetic rates: analysis of different strategies. Optim Eng 20, 725–748 (2019). https://doi.org/10.1007/s11081-018-9415-4

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  • DOI: https://doi.org/10.1007/s11081-018-9415-4

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