Model equation

The fitting function (model equation) for each individual data set is

S(t) = S0 + ∑ni=1 ri ci(t)

where

S(t) the experimental signal observed at time t
S0 offset on the signal axis (a property of the instrument)
n number of unique molecular species participating in the reaction mechanism
ci(t) the concentration of the ith species at time t
ri the molar response coefficient of the ith species

In this case, n = NUMBER-OF-SPECIES. The molecular species participating in the mechanism are: LIST-OF-SPECIES.

The concentrations of these molecular species at time t are computed from their initial concentrations (at time zero, t = 0) by solving an initial-value problem defined by a system of simultaneous first-order Ordinary Differential Equations (ODEs) listed below.

ODE system

Initial value problem: Given the concentrations of molecular species at t = 0, compute the concentrations at an arbitrary later time t > 0 by solving the following system of ODEs. The solution is obtained by numerical integration.