title: Principal Components plots for exploratory investigation of reactions using ultraviolet-visible spectroscopy: application to the formation of benzophenone phenylhydrazone.
abstract: The use of Principal Components plots in the exploratory investigation of reactions monitored by UV-Vis spectroscopy is described. The effects of different types of pre-processing (raw, mean-centred, and standardised) are illustrated. Four types of plot (scores versus time, loadings versus wavelength, scores versus scores, and loadings versus loadings) are considered. The approach is used to investigate the reaction between phenylhydrazine and benzophenone to give a hydrazone. Observable deviations from ideal behaviour indicate differential crystallisation of the product, and the presence of small quantities of an intermediate during the reaction. Additional information about the reaction is gained by comparing selected components from several batches. PCA is easily performed at- or on-line, and the information gained can be used to help decide upon a suitable harder model for further analysis.
authors.affiliation: School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.
authors.forename: Tom J
authors.initials: TJ
authors.lastname: Thurston
authors.forename: Richard G
authors.initials: RG
authors.lastname: Brereton
authors.forename: Dan J
authors.initials: DJ
authors.lastname: Foord
authors.forename: Richard E A
authors.initials: RE
authors.lastname: Escott