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Evaluation of Peakmaster for computer‐aided multivariate optimisation of a CE separation of 17 antipsychotic drugs using minimal experimental data
Author(s) -
Johns Kara F.,
Breadmore Michael C.,
Bruno Raimondo,
Haddad Paul R.
Publication year - 2009
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.200800532
Subject(s) - chemistry , aripiprazole , quetiapine , ziprasidone , chromatography , amisulpride , analyte , olanzapine , medicine , schizophrenia (object oriented programming) , psychiatry
Abstract 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 (p K a and limiting ionic mobility) were not included within the software and required determination. Limiting ionic mobility was determined experimentally, while p K a values were calculated using ACD Labs™ 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 p K a values calculated using ACD Labs™. These results confirm that Peakmaster analyses are highly sensitive to p K a values, especially where the pH of the BGE is in the proximity of the analyte p K a ; 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.