<br/>The goal of parameter estimation in chemical kinetics is generally to obtain elementary (or non-elementary) kinetic parameters. Fits can be performed in a non-constrained manner, for example to try to obtain the lowest sum of squared residuals. However, when chemico-physical knowledge is available (such as realistic expected ranges), then greater physical accuracy can be obtained by taking that knowledge into account. In this context, Bayesian parameter estimation can take into account the information from DFT and other sources to “bias” the estimation towards physically realistic results, using Bayes Theorem rather than minimizing residuals. In this presentation, some basics about Bayesian Parameter estimation will be presented. It is anticipated that Bayesian Parameter Estimation will see increased usage in the context of kinetic fitting, going forward.<br/><br/>

Kinetic simulations and parameter estimation: Bayesian kinetic parameter estimation to include errors from both experiment and theory

2019 Spring National Meeting

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