Chemometrics/informatics, and data analysis in general, are increasingly important in x-ray photoelectron spectroscopy (XPS) because of the large amount of information (spectra/data) that is often collected in degradation, depth profiling, operando, and imaging studies. In this guide, we present chemometrics/informatics analyses of XPS data using a summary statistic (pattern recognition entropy), principal component analysis, multivariate curve resolution (MCR), and cluster analysis. These analyses were performed on C 1s, O 1s, and concatenated (combined) C 1s and O 1s narrow scans obtained by repeatedly analyzing samples of cellulose and tartaric acid, which led to their degradation. We discuss the following steps, principles, and methods in these analyses: gathering/using all of the information about samples, performing an initial evaluation of the raw data, including plotting it, knowing which chemometrics/informatics analyses to choose, data preprocessing, knowing where to start the chemometrics/informatics analysis, including the initial identification of outliers and unexpected features in data sets, returning to the original data after an informatics analysis to confirm findings, determining the number of abstract factors to keep in a model, MCR, including peak fitting MCR factors, more complicated MCR factors, and the presence of intermediates revealed through MCR, and cluster analysis. Some of the findings of this work are as follows. The various chemometrics/informatics methods showed a break/abrupt change in the cellulose data set (and in some cases an outlier). For the first time, MCR components were peak fit. Peak fitting of MCR components revealed the presence of intermediates in the decomposition of tartaric acid. Cluster analysis grouped the data in the order in which they were collected, leading to a series of average spectra that represent the changes in the spectra. This paper is a companion to a guide that focuses on the more theoretical aspects of the themes touched on here.
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Practical guide on chemometrics/informatics in x-ray photoelectron spectroscopy (XPS). II. Example applications of multiple methods to the degradation of cellulose and tartaric acid
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December 2022
Research Article|
November 22 2022
Practical guide on chemometrics/informatics in x-ray photoelectron spectroscopy (XPS). II. Example applications of multiple methods to the degradation of cellulose and tartaric acid
Tahereh G. Avval
;
Tahereh G. Avval
(Formal analysis, Investigation, Writing – original draft)
1
Department of Chemistry and Biochemistry, Brigham Young University
, C100 BNSN, Provo, Utah 84602
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Hyrum Haack;
Hyrum Haack
(Formal analysis, Investigation)
1
Department of Chemistry and Biochemistry, Brigham Young University
, C100 BNSN, Provo, Utah 84602
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Neal Gallagher
;
Neal Gallagher
(Conceptualization, Writing – original draft, Writing – review & editing)
2
Eigenvector Research, Inc.
, Manson, Washington, DC 98831
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David Morgan
;
David Morgan
(Data curation)
3
Max Planck-Cardiff Centre on the Fundamentals of Heterogeneous Catalysis FUNCAT, Cardiff Catalysis Institute, School of Chemistry, Cardiff University
, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom
4
HarwellXPS—EPSRC National Facility for Photoelectron Spectroscopy, RCaH
, Didcot, Oxon OX11 0FA, United Kingdom
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Pascal Bargiela;
Pascal Bargiela
(Data curation)
5
The Institute for Research on Catalysis and the Environment of Lyon (IRCELYON)
, 2 Avenue Albert Einstein, 69626 Villeurbanne, France
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Neal Fairley;
Neal Fairley
(Conceptualization, Formal analysis, Writing – original draft, Writing – review & editing)
6
Casa Software Ltd.
, Bay House, Teignmouth TQ14 8NE, United Kingdom
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Vincent Fernandez;
Vincent Fernandez
(Conceptualization, Formal analysis)
7
Nantes Université, CNRS, Institut des Matériaux de Nantes Jean Rouxel
, IMN, F-44000 Nantes, France
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Matthew R. Linford
Matthew R. Linford
a)
(Conceptualization, Formal analysis, Investigation, Project administration, Supervision, Writing – original draft, Writing – review & editing)
1
Department of Chemistry and Biochemistry, Brigham Young University
, C100 BNSN, Provo, Utah 84602a)Author to whom correspondence should be addressed: mrlinford@chem.byu.edu
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a)Author to whom correspondence should be addressed: mrlinford@chem.byu.edu
Note: This paper is part of the Special Topic Collection: Reproducibility Challenges and Solutions II with a Focus on Surface and Interface Analysis.
J. Vac. Sci. Technol. A 40, 063205 (2022)
Article history
Received:
May 17 2022
Accepted:
September 09 2022
Citation
Tahereh G. Avval, Hyrum Haack, Neal Gallagher, David Morgan, Pascal Bargiela, Neal Fairley, Vincent Fernandez, Matthew R. Linford; Practical guide on chemometrics/informatics in x-ray photoelectron spectroscopy (XPS). II. Example applications of multiple methods to the degradation of cellulose and tartaric acid. J. Vac. Sci. Technol. A 1 December 2022; 40 (6): 063205. https://doi.org/10.1116/6.0001969
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