Practical guide to understanding goodness-of-fit metrics used in chemical state modeling of x-ray photoelectron spectroscopy data by synthetic line shapes using nylon as an example

N. Fairley (1) , P. Bargiela (2) , A. Roberts (3) , V. Fernandez (4) , J. Baltrusaitis (5)

1 Casa Software Ltd
2 XPS - IRCELYON-Etudes & analyse de surfaces, XPS, LEIS
3 Kratos Analyt Ltd
4 IMN - Institut des Matériaux de Nantes Jean Rouxel
5 Lehigh University [Bethlehem]

Chemical state analysis of a sample surface through fitting bell-shaped curves to x-ray photoelectron spectroscopic polymer data is reviewed using nylon to introduce and discuss aspects of data analysis. Different strategies for modeling chemistry in nylon spectra are presented and in so doing, a case is made to include in published science the design logic and implementation in terms of line shapes and optimization parameter constraints between components in a peak model. Imperfections in line shape relative to the true shape for photoemission lines, when compensated for using constraints to optimization parameters, are shown to provide chemical state information about a sample that justify, for peak models constructed with these limitations, metrics for goodness-of-fit different from those expected for pulse-counted data. Published under an exclusive license by the AVS.

Domaines: Catalyse; Environnement et Société

N. Fairley, P. Bargiela, A. Roberts, V. Fernandez, J. Baltrusaitis. Practical guide to understanding goodness-of-fit metrics used in chemical state modeling of x-ray photoelectron spectroscopy data by synthetic line shapes using nylon as an example. Journal of Vacuum Science & Technology A, 2023, 41 (1), pp.013203. ⟨10.1116/6.0002196⟩. ⟨hal-03930504⟩