The application of chemometrics to spectroscopic and process analytical data

Loades, Victoria Catherine

March 2003

Thesis or dissertation

© 2003 Victoria Catherine Loades. All rights reserved. No part of this publication may be reproduced without the written permission of the copyright holder.

The research has included collaboration with number of different companies and consortiums involving spectroscopic measurements with the application of chemometric techniques.

For the 'European Framework 5', Standards Measurements and Testing (SMT) chemometrics network consortium a certified reference dataset based on visible metals complex spectra was developed. An inter-laboratory study was carried out which demonstrated the between subject significant difference for chemometric data analysis.

An industrial collaboration with BNFL, Springfield's, this work consisted of producing a PLS regression model which could be used to predict levels of uranyl and nitrate in uranyl nitrate liquors samples, which were analysed by Raman spectroscopy which was insensitive to temperature.

A substantial amount of work has been in the development of GMS with multivariate calibration for process analysis. The GMS is designed for the analysis of flowing mixtures, slurries and moisture content. The method is currently hindered by the existing calibration method; here PCA, PLS and weighted ridge regression (WRR) have been applied to the broadband, complex spectra to successfully allow measurement of a range of samples including; aqueous, organic, fermentation and non-homogeneous samples.

Department of Chemistry, The University of Hull
Walmsley, Anthony
Sponsor (Organisation)
Engineering and Physical Sciences Research Council; Centre for Process Analytics and Control Technology
Qualification level
Qualification name
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