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Chemometrics and Instrumental Optimization

Staff

• Dr Jeff Hughes
• Prof Mike Adams
• Prof Philip Marriott

Aims

• Application of experimental design techniques to the optimisation of chromatographic techniques for the analysis of complex mixtures.
• Use of pattern recognition methods to analyse complex environmental data sets.
• Applications of chemometric methods to qualitative and quantitative spectroscopic analysis of polymers and environmental samples

Projects in Progress

• Optimisation Strategies for Chromatographic Separations - use of Central Composite and other experimental designs to study separation of phenols and pesticides by GC and HPLC.
• Development of a robust calibration model to predict oil yields from oil shale samples
• Use of pattern recognition techniques to analyse 2-dimensional GC*GC data obtained from lavender samples.
• Application of Infrared Spectroscopy and Chemometrics to the analysis of additives and structural composition in polymers

In addition, these techniques form a part of many other projects carried out by other research groups in the department.

For further information on chemometrics, visit the Chemometrics in Australia site.

Response surface plot for the optimization of capillary electrophoresis separation of a mixture of ranitidine-related compounds. Ranitidine is a drug used in the treatment of gastric and duodenal ulcers. The two variables being optimized are pH and applied voltage. The response variable used in the optimization is the logarithm of the CEF function, a parameter devised to assess the quality of a chromatogram. This function takes into account peak separation and total elution time.

Some Recent Publications

V.M. Morris, J.G. Hughes and P.J. Marriott, Examination of a New Chromatographic Function Based on an Exponential Resolution Term for Use in Optimisation Strategies: Application to Capillary Gas Chromatography Separation of Phenols, Journal of Chromatography, 755 (1996) 235

M.J. Adams, Chemometrics: Applications in Analytical Spectroscopy (2nd Ed), Royal Society of Chemistry, Cambridge, UK (2004)

M.J. Adams and J.R. Allen, Quantitative X-Ray Fluorescence Analysis of Geological Materials using Partial Least Squares Regression, Analyst, 123, 537-41 (1998)

A.M. Nguyen, P.J. Marriott and J.G. Hughes, Supercritical-fluid Extraction of Synthetic Pyrethroids from Wool, J. Biochem. Biophys. Methods 43 411-429 (2000)

J. Hughes, R. Shanks and F. Cerezo. ‘Characterisation of the Comonomer Composition and Distribution of Copolymers using Chemometrics Techniques’ J. Therm. Anal. Cal 76 (2004) 1069 1078

For further details on this research area, please contact Dr Jeff Hughes.