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

Fairley Neal; Bargiela Pascal; Roberts AdamFernandez VincentBaltrusaitis Jonas

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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

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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.

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《Journal of Vacuum Science & Technology, A. Vacuum, Surfaces, and Films》 |2023年第1期|共13页
作者
Fairley Neal; Bargiela Pascal; Roberts AdamFernandez VincentBaltrusaitis Jonas;
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作者单位

Lehigh Univ;

Inst Res Catalysis & Environm Lyon IRCELYON;

Kratos Analyt LtdUniv Nantes;

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原文格式 PDF
正文语种英语
中图分类真空电子学（电子物理学）;物理学;
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UNCERTAINTIES; XPS; AES;

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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

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