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Computation in kinetics, III. A new method for kinetic model search based on simultaneous regression estimation of rate constants, stoichiometry and/or reaction order

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Abstract

A method for kinetic model search based on a simultaneous regression estimation of rate constants, stoichiometric indices and/or reaction orders is proposed. The advantage is that (i) the search is faster and more economical than the classical trial and error approach, and (ii) standard deviations of stoichiometric indices and/or of reaction orders are obtained. A modified version of the KILET program is submitted.

Abstract

Предложен метод поиска кинетической модели, основанный на одновременном определении констант скоростей, стехиометрических индексов и/или порядков реакций. Преимущества: 1. поиск гораздо более быстр и экономичен, чем классическая обработка и приближения ошибок; 2. могут быть определены стандартные отклонения от стехиометрических индексов и/или порядков реакций. Рассмотрена модифицированная версия программы KILET.

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Author notes

  1. Josef Havel

    Present address: Department of Analytical Chemistry, College of Science, J.E. Purkyne University, Kotlárska 2, 611 37, Brno, Czechoslovakia

Authors and Affiliations

  1. Department of Physical Chemistry, Faculty of Chemistry, Salamanca University, E-37008, Salamanca, Spain

    Josef Havel & José Luis González

Authors
  1. Josef Havel
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  2. José Luis González
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Havel, J., González, J.L. Computation in kinetics, III. A new method for kinetic model search based on simultaneous regression estimation of rate constants, stoichiometry and/or reaction order. React Kinet Catal Lett 39, 141–146 (1989). https://doi.org/10.1007/BF02061868

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  • DOI: https://doi.org/10.1007/BF02061868

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