eCite Digital Repository

Evaluation of Peakmaster for computer-aided multivariate optimisation of a CE separation of 17 antipsychotic drugs using minimal experimental data


Johns, KF and Breadmore, MC and Bruno, RB and Haddad, PR, Evaluation of Peakmaster for computer-aided multivariate optimisation of a CE separation of 17 antipsychotic drugs using minimal experimental data, Electrophoresis, 30, (5) pp. 839-847. ISSN 0173-0835 (2009) [Refereed Article]

Restricted - Request a copy

Copyright Statement

The definitive published version is available online at:

Official URL:

DOI: doi:10.1002/elps.200800532


The computer-assisted development of a CE method for compliance monitoring of a group of 17 antipsychotic drugs (chlorpromazine hydrochloride, clozapine, droperidol, flupenthixol dihydrochloride, fluphenazine dihydrochloride, haloperidol, pimozide, thioridazine hydrochloride, trifluoperazine dihydrochloride, prochlorperazine dimaleate, amisulpride, aripiprazole, olanzapine, quetiapine fumarate, risperidone, ziprasidone, and zuclopenthixol dihydrochloride) was performed. Peakmaster, a free simulation program for CE, was employed in a multivariate optimisation approach to determine suitable BGE conditions with minimal experimentation. However, analyte input parameters (pKa and limiting ionic mobility) were not included within the software and required determination. Limiting ionic mobility was determined experimentally, while pKa values were calculated using ACD LabsTM software. A modified chromatographic response factor, which identified the BGE providing the greatest resolution between each pair of peaks within 10 min, was used and determined a pH 2.5 and an ionic strength of 50 mM as optimal. Marked disparities were apparent between experimentally determined and computer-simulated results, due to error associated with pKa values calculated using ACD LabsTM. These results confirm that Peakmaster analyses are highly sensitive to pKa values, especially where the pH of the BGE is in the proximity of the analyte pKa; but also that Peakmaster does allows a rational approach to dramatically reduce the amount of experimental work required for multivariate optimisation of conditions for CE.

Item Details

Item Type:Refereed Article
Keywords:Antipsychotics Computer simulations Modified chromatographic response function Peakmaster Selectivity optimization
Research Division:Chemical Sciences
Research Group:Analytical chemistry
Research Field:Separation science
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Johns, KF (Ms Kara Johns)
UTAS Author:Breadmore, MC (Professor Michael Breadmore)
UTAS Author:Bruno, RB (Associate Professor Raimondo Bruno)
UTAS Author:Haddad, PR (Professor Paul Haddad)
ID Code:55955
Year Published:2009
Web of Science® Times Cited:11
Deposited By:Austn Centre for Research in Separation Science
Deposited On:2009-03-16
Last Modified:2014-11-27
Downloads:2 View Download Statistics

Repository Staff Only: item control page