awkt: A Physicochemical Parameter Estimation Tool for Capillary Zone Electrophoresis

We introduce the open source parameter estimation tool awkt. It is primarily aimed at assisting in the characterization and identification of globular proteins using capillary zone electrophoresis. The program untangles a proteins’ charge-to-size ratio by applying nonlinear least-squares optimization to a particular closed-form solution of the Nernst-Planck equation. Numerical estimates for the diffusion coefficient, the hydrodynamic radius and the net electric charge are computed for all molecular entities that are being detected during the electropherogram analysis process. The program offers control parameters for various operational features, including hypothesis testing and model selection, peak detection, baseline correction and concurrent file processing.