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Pre-processing of chromatographic data for principal component analysis

Pate, ME; Thornhill, NF; Chandwani, RM; Hoare, M; Titchener-Hooker, NJ; (1998) Pre-processing of chromatographic data for principal component analysis. Bioprocess and Biosystems Engineering , 19 (4) pp. 297-305.

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Abstract

This paper examines the selection of the appropriate representation of chromatogram data prior to using principal component analysis (PCA), a multivariate statistical technique, for the diagnosis of chromatogram data sets. The effects of four process variables were investigated; flow rate, temperature, loading concentration and loading volume, for a size exclusion chromatography system used to separate three components (monomer, dimer, trimer). The study showed that major positional shifts in the elution peaks that result when running the separation at different flow rates caused the effects of other variables to be masked if the PCA is performed using elapsed time as the comparative basis. Two alternative methods of representing the data in chromatograms are proposed. In the first data were converted to a volumetric basis prior to performing the PCA, while in the second, having made this transformation the data were adjusted to account for the total material loaded during each separation. Two datasets were analysed to demonstrate the approaches. The results show that by appropriate selection of the basis prior to the analysis, significantly greater process insight can be gained from the PCA and demonstrates the importance of pre-processing prior to such analysis.

Type: Article
Title: Pre-processing of chromatographic data for principal component analysis
Additional information: Imported via OAI, 16:54:26 4th May 2005
Keywords: analysis
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Electronic and Electrical Eng
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Engineering Science Faculty Office
URI: http://discovery.ucl.ac.uk/id/eprint/77824
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