Estimating Kinetic Rate Constants and Plug Concentration Profiles from Simulated KCE Electropherogram Signals

Kinetic rate constants fundamentally characterize the dynamics of the chemical interaction of macromolecules, and thus their study sets a major direction in experimental biochemistry. The estimation of such constants is often challenging, partly due to the noisiness of data, and partly due to the theoretical framework. Novel and qualitatively reasonable methods are presented for the estimation of the rate constants of complex formation and dissociation in Kinetic Capillary Electrophoresis (KCE). This also serves the broader effort to resolve the inverse problem of KCE, where these estimates pose as initial starting points in the non-linear optimization space, along with the asymmetric Gaussian parameters describing the injected plug concentration profiles, which is also hereby estimated. This rate constant estimation method is also compared to an earlier one. MSC class: 92C45 (primary); 62H12, 92C40 (secondary).