title: CEval: All-in-one software for data processing and statistical evaluations in affinity capillary electrophoresis.
abstract: We introduce CEval software (downloadable for free at echmet.natur.cuni.cz) that was developed for quicker and easier electrophoregram evaluation and further data processing in (affinity) capillary electrophoresis. This software allows for automatic peak detection and evaluation of common peak parameters, such as its migration time, area, width etc. Additionally, the software includes a nonlinear regression engine that performs peak fitting with the Haarhoff-van der Linde (HVL) function, including automated initial guess of the HVL function parameters. HVL is a fundamental peak-shape function in electrophoresis, based on which the correct effective mobility of the analyte represented by the peak is evaluated. Effective mobilities of an analyte at various concentrations of a selector can be further stored and plotted in an affinity CE mode. Consequently, the mobility of the free analyte, μA, mobility of the analyte-selector complex, μAS, and the apparent complexation constant, K('), are first guessed automatically from the linearized data plots and subsequently estimated by the means of nonlinear regression. An option that allows two complexation dependencies to be fitted at once is especially convenient for enantioseparations. Statistical processing of these data is also included, which allowed us to: i) express the 95% confidence intervals for the μA, μAS and K(') least-squares estimates, ii) do hypothesis testing on the estimated parameters for the first time. We demonstrate the benefits of the CEval software by inspecting complexation of tryptophan methyl ester with two cyclodextrins, neutral heptakis(2,6-di-O-methyl)-β-CD and charged heptakis(6-O-sulfo)-β-CD.
authors.affiliation: Charles University in Prague, Faculty of Science, Department of Physical and Macromolecular Chemistry, Prague, Czech Republic. Electronic address: pavel.dubsky@natur.cuni.cz.
authors.forename: Pavel
authors.initials: P
authors.lastname: Dubský
authors.affiliation: Charles University in Prague, Faculty of Science, Department of Physical and Macromolecular Chemistry, Prague, Czech Republic.
authors.forename: Magda
authors.initials: M
authors.lastname: Ördögová
authors.affiliation: Charles University in Prague, Faculty of Science, Department of Physical and Macromolecular Chemistry, Prague, Czech Republic.
authors.forename: Michal
authors.initials: M
authors.lastname: Malý
authors.affiliation: Charles University in Prague, Faculty of Science, Department of Physical and Macromolecular Chemistry, Prague, Czech Republic.
authors.forename: Martina
authors.initials: M
authors.lastname: Riesová
mesh_terms: D002623:Chemistry Techniques, Analytical / Q000379:methods*; D003505:Cyclodextrins / Q000032:analysis / Q000737:chemistry; D003627:Data Interpretation, Statistical; D019075:Electrophoresis, Capillary; D004952:Esters / Q000032:analysis / Q000737:chemistry; D012984:Software
chemical_list: D003505:Cyclodextrins; D004952:Esters
keywords: Affinity capillary electrophoresis; Complexation; Cyclodextrin; Electrophoretic mobility; Software; Statistical evaluation