<div class="csl-bib-body">
<div class="csl-entry">Simperl, F. (2025, July 16). <i>From Spectra to Structure (and back): A neural network for high-throughput materials characterization with X-ray photoelectron spectroscopy</i> [Presentation]. National Institute for Materials Science NIMS MDPF Open Seminar 2025, Tsukuba, Japan.</div>
</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/218296
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dc.description.abstract
X-ray photoelectron spectroscopy (XPS) is a surface sensitive materials characterisation technique used to investigate material properties, including chemical composition, chemical depth distribution or core-shell nanoparticles. Extracting accurate quantitative information from XPS data requires typically trained experts to perform time consuming empirical peak fitting for each individual spectrum. In response to the growing demand for reliable, high- throughput quantitative interpretation, we present an automated analysis pipeline that combines the Simulation of Electron Spectra for Surface Analysis (SESSA) software with a transformer based neural network. In this study, SESSA was utilised to generate approximately 8.1 million spectra of 7,587 inorganic and organic bulk compounds. In combination with their corresponding chemical abundance labels, these data were utilised to train a supervised transformer to predict their chemical concentration. The present model has been demonstrated to correctly predict 90% of all compounds in the unseen test set, with a mean absolute error below 0.2 for most elements in the test data.
en
dc.language.iso
en
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dc.subject
Neural Network
en
dc.subject
X-ray photoelectron spectroscopy
en
dc.subject
Monte-Carlo Simulation
en
dc.subject
Material characterization
en
dc.title
From Spectra to Structure (and back): A neural network for high-throughput materials characterization with X-ray photoelectron spectroscopy
en
dc.type
Presentation
en
dc.type
Vortrag
de
dc.type.category
Presentation
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tuw.researchTopic.id
M2
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tuw.researchTopic.id
M1
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tuw.researchTopic.id
C6
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tuw.researchTopic.name
Materials Characterization
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tuw.researchTopic.name
Surfaces and Interfaces
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tuw.researchTopic.name
Modeling and Simulation
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tuw.researchTopic.value
40
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tuw.researchTopic.value
30
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tuw.researchTopic.value
30
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tuw.publication.orgunit
E134-03 - Forschungsbereich Atomic and Plasma Physics
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tuw.author.orcid
0009-0006-1935-103X
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tuw.event.name
National Institute for Materials Science NIMS MDPF Open Seminar 2025
en
tuw.event.startdate
16-07-2025
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tuw.event.enddate
16-07-2025
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tuw.event.online
On Site
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tuw.event.type
Event for scientific audience
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tuw.event.place
Tsukuba
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tuw.event.country
JP
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tuw.event.presenter
Simperl, Florian
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wb.sciencebranch
Physik, Astronomie
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wb.sciencebranch.oefos
1030
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wb.sciencebranch.value
100
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item.openairetype
conference presentation
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item.openairecristype
http://purl.org/coar/resource_type/R60J-J5BD
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item.grantfulltext
restricted
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item.languageiso639-1
en
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item.fulltext
no Fulltext
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item.cerifentitytype
Publications
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crisitem.author.dept
E134-03 - Forschungsbereich Atomic and Plasma Physics
