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Simulation of the effects of complex‐ formation equilibria in electrophoresis: I. Mathematical model
Author(s) -
Hruška Vlastimil,
Beneš Martin,
Svobodová Jana,
Zusková Iva,
Gaš Bohuslav
Publication year - 2012
Publication title -
electrophoresis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.666
H-Index - 158
eISSN - 1522-2683
pISSN - 0173-0835
DOI - 10.1002/elps.201100529
Subject(s) - capillary electrophoresis , chemistry , electrophoresis , stoichiometry , dissociation (chemistry) , affinity electrophoresis , analyte , ligand (biochemistry) , diffusion , electromigration , dissociation constant , chromatography , analytical chemistry (journal) , thermodynamics , materials science , organic chemistry , physics , affinity chromatography , biochemistry , receptor , composite material , enzyme
Simul 5 Complex is a one-dimensional dynamic simulation software designed for electrophoresis, and it is based on a numerical solution of the governing equations, which include electromigration, diffusion and acid-base equilibria. A new mathematical model has been derived and implemented that extends the simulation capabilities of the program by complexation equilibria. The simulation can be set up with any number of constituents (analytes), which are complexed by one complex-forming agent (ligand). The complexation stoichiometry is 1:1, which is typical for systems containing cyclodextrins as the ligand. Both the analytes and the ligand can have multiple dissociation states. Simul 5 Complex with the complexation mode runs under Windows and can be freely downloaded from our web page http://natur.cuni.cz/gas. The article has two separate parts. Here, the mathematical model is derived and tested by simulating the published results obtained by several methods used for the determination of complexation equilibrium constants: affinity capillary electrophoresis, vacancy affinity capillary electrophoresis, Hummel-Dreyer method, vacancy peak method, frontal analysis, and frontal analysis continuous capillary electrophoresis. In the second part of the paper, the agreement of the simulated and the experimental data is shown and discussed.