Article Integration of X-ray Absorption Fine Structure Databases for Data-Driven Materials Science

Masashi Ishii SAMURAI ORCID (National Institute for Materials ScienceROR) ; Kosuke Tanabe SAMURAI ORCID (National Institute for Materials ScienceROR) ; Asahiko Matsuda SAMURAI ORCID (National Institute for Materials ScienceROR) ; Hironori Ofuchi ORCID ; Takahiro Matsumoto ORCID ; Toyonari Yaji ; Yasuhiro Inada ORCID ; Hiroaki Nitani ORCID ; Masao Kimura ORCID ; Kiyotaka Asakura ORCID

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Masashi Ishii, Kosuke Tanabe, Asahiko Matsuda, Hironori Ofuchi, Takahiro Matsumoto, Toyonari Yaji, Yasuhiro Inada, Hiroaki Nitani, Masao Kimura, Kiyotaka Asakura. Integration of X-ray Absorption Fine Structure Databases for Data-Driven Materials Science. Science and Technology of Advanced Materials: Methods. 2023, 3 (1), 2197518-2197518. https://doi.org/10.1080/27660400.2023.2197518
SAMURAI

Description:

(abstract)

With the aim of introducing data-driven science and establishing an infrastructure for making XAFS spectra findable and reusable, we have integrated XAFS databases in Japan. This integrated database (MDR XAFS DB) enables cross searching of spectra from more than 2000 samples and more than 700 unique materials with machine-readable metadata. The introduction of a materials dictionary with approximately 6000 synonyms has improved the search performance and links with large external databases have been established. In order to compare spectra in the database, the energy calibration policies of each institution were compiled, and the energy calibration methods across institutions were shown. This clarified how to utilize the MDR XAFS DB as a knowledge base. The database created through this cross-institution initiative is a model case for the further development of databases for other methods and material informatics using them.

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Keyword: X-ray absorption fine structure, data integration, metadata, materials data repository, DOI, RDF

Date published: 2023-12-31

Publisher: Informa UK Limited

Journal:

  • Science and Technology of Advanced Materials: Methods (ISSN: 27660400) vol. 3 issue. 1 p. 2197518-2197518

Funding:

  • TIA TIA collaborative research program "Kakehashi"
  • JSPS 21K18024 (KAKENHI)
  • JSPS 22H05109 (Grant-in-Aid for Transformative Research Areas (A) )

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1080/27660400.2023.2197518

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Updated at: 2024-06-10 09:03:53 +0900

Published on MDR: 2023-06-07 14:18:59 +0900

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