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 Article Swipe
Neal Fairley
,
Pascal Bargiela
,
Adam Roberts
,
Vincent Fernández
,
Jonas Baltrušaitis
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1116/6.0002196
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1116/6.0002196
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.
Related Topics
Concepts
Goodness of fit
Line (geometry)
X-ray photoelectron spectroscopy
Sample (material)
Spectral line
Experimental data
State (computer science)
Chemical state
Computer science
Biological system
Algorithm
Mathematics
Physics
Statistics
Thermodynamics
Geometry
Nuclear magnetic resonance
Machine learning
Astronomy
Biology
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1116/6.0002196
- OA Status
- green
- Cited By
- 7
- References
- 15
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4311410242
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4311410242Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1116/6.0002196Digital Object Identifier
- Title
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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 exampleWork title
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2022Year of publication
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2022-12-12Full publication date if available
- Authors
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Neal Fairley, Pascal Bargiela, Adam Roberts, Vincent Fernández, Jonas BaltrušaitisList of authors in order
- Landing page
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https://doi.org/10.1116/6.0002196Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://hal.science/hal-03930504Direct OA link when available
- Concepts
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Goodness of fit, Line (geometry), X-ray photoelectron spectroscopy, Sample (material), Spectral line, Experimental data, State (computer science), Chemical state, Computer science, Biological system, Algorithm, Mathematics, Physics, Statistics, Thermodynamics, Geometry, Nuclear magnetic resonance, Machine learning, Astronomy, BiologyTop concepts (fields/topics) attached by OpenAlex
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7Total citation count in OpenAlex
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2025: 4, 2024: 1, 2023: 1, 2022: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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