Kinetic Parameter Fitter

Estimate rate constants from concentration–time measurements by nonlinear least squares against a mass-action ODE model of your reaction scheme. Runs at several temperatures yield Arrhenius pre-exponential factors and activation energies. Each parameter comes with a standard error and 95% interval, and the fitted rates are written as a Cantera YAML mechanism for reactor simulations.
0 data rows in 0 experiments ready
Estimated minimum cost: $—

Examples

Reaction scheme

One irreversible step per line (up to 20), for example A + B => C. Rates follow mass action on the stoichiometric coefficients; write a reversible step as a forward and a reverse reaction. Optional settings go after semicolons: k_guess=0.1, k_fixed=0.5 (held constant), ea_guess=40000 (J/mol), or order B=0.5 for a lumped order.

Concentration–time data

A time column plus one column per measured species in mol/L, named as in the scheme. Add experiment_id to fit several runs together, and T_k (constant within each run) to fit Arrhenius A and Ea across temperatures. Blank cells are unmeasured. Each run starts from its first row; a species given only there sets that run's initial concentration.

or drop a file here