Reaction Kinetics Parameter Estimation Workbook (Excel)

The workbook implements fundamental principles of chemical kinetics—including the rate law formulation, Arrhenius temperature dependence, and mass balance constraints—to fit mechanistic or empirical rate expressions (e.g., power-law, Langmuir-Hinshelwood, or Michaelis-Menten models) to batch, CSTR, or PFR experimental data. Users input time-series concentration, temperature, and composition data; select a candidate rate model; and configure initial guesses and bounds for parameters. Excel’s built-in Solver engine then minimizes the sum of squared residuals (SSR) between observed and model-predicted rates or concentrations via iterative least-squares optimization. Advanced features include automatic Jacobian computation (via finite differences), calculation of parameter covariance matrices, 95% confidence intervals using asymptotic standard errors, and residual diagnostics (e.g., Q-Q plots, autocorrelation checks) to assess model adequacy. The workbook also supports comparative model selection using statistical criteria such as AIC, BIC, and adjusted R², enabling rigorous discrimination among competing kinetic hypotheses in industrial catalyst development, pharmaceutical process optimization, and environmental reaction modeling.