Combining PCA and nonlinear fitting of peak models to re-evaluate C 1s XPS spectrum of cellulose

Fernandez, Vincent, Morgan, David ORCID: https://orcid.org/0000-0002-6571-5731, Bargiela, Pascal, Fairley, Neal and Baltrusaitis, Jonas 2023. Combining PCA and nonlinear fitting of peak models to re-evaluate C 1s XPS spectrum of cellulose. Applied Surface Science 614 , 156182. 10.1016/j.apsusc.2022.156182

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Abstract

creation of new chemistry not present in the as-received sample. While improvements in instrumentation may be seen in general as beneficial to surface science, recent studies have shown that the consequences for some materials are detrimental. In this work, these problems are illustrated through an analysis of cellulose spectra obtained during a degradation study. C 1s spectra are decomposed into two well-formed component curves that are open to chemical interpretation. In particular, a component-curve representative of pure cellulose is obtained as well as a second component curve that implies cellulose is degraded through the creation of carbon chemistry involving Csingle bondO, Cdouble bondO and Osingle bondCdouble bondO. Since cellulose is a crystalline material, formed through the alignment of molecules under the influence of hydrogen bonds, the analysis and findings presented in this paper are relevant to any material analyzed by XPS whose properties are dependent on hydrogen bonds. The analysis techniques are based on an informed vectorial approach, which extracts directly from data spectral shapes that are used to monitor sample degradation via linear least squares optimization. Related mathematics of Principal Component Analysis and linear analysis are presented.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	Elsevier
ISSN:	0169-4332
Date of First Compliant Deposit:	5 January 2023
Date of Acceptance:	19 December 2022
Last Modified:	23 Dec 2023 02:30
URI:	https://orca.cardiff.ac.uk/id/eprint/155421

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