title: Unified equation for access to rate constants of first-order reactions in dynamic and on-column reaction chromatography.
abstract: A unified equation to evaluate elution profiles of reversible as well as irreversible (pseudo-) first-order reactions in dynamic chromatography and on-column reaction chromatography has been derived. Rate constants k1 and k(-1) and Gibbs activation energies are directly obtained from the chromatographic parameters (retention times tR(A) and tR(B) of the interconverting or reacting species A and B, the peak widths at half-height wA and wB, and the relative plateau height h(p)), the initial amounts A0 and B0 of the reacting species, and the equilibrium constant K(A/B). The calculation of rate constants requires only a few iterative steps without the need of performing a computationally extensive simulation of elution profiles. The unified equation was validated by comparison with a data set of 125,000 simulated elution profiles to confirm the quality of this equation by statistical means and to predict the minimal experimental requirements. Surprisingly, the recovery rate from a defined data set is on average 35% higher using the unified equation compared to the evaluation by iterative computer simulation.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany. trapp@mpi-muelheim.mpg.de
authors.forename: O
authors.initials: O
authors.lastname: Trapp
mesh_terms: D002845:Chromatography; D003198:Computer Simulation; D007700:Kinetics; D011506:Proteins / Q000032:analysis / Q000302:isolation & purification*; D013816:Thermodynamics
chemical_list: D011506:Proteins