Journal:Integration of X-ray absorption fine structure databases for data-driven materials science
| Full article title | Integration of X-ray absorption fine structure databases for data-driven materials science |
|---|---|
| Journal | Science and Technology of Advanced Materials: Methods |
| Author(s) | Ishii, Masashi; Tanabe, Kosuke, Tanabe; Matsuda, Asahiko; Ofuchi, Hironori; Matsumoto, Takahiro; Yaji, Toyonari; Inada, Yasuhiro; Nitani, Hiroaki; Kimura, Masao; Asakura, Kiyotaka |
| Author affiliation(s) | National Institute for Materials Science, Japan Synchrotron Radiation Research Institute, Ritsumeikan University, Hokkaido University |
| Primary contact | Email: ISHII dot Masashi at nims dot go dot jp |
| Year published | 2023 |
| Volume and issue | 3(1) |
| Article # | 2197518 |
| DOI | 10.1080/27660400.2023.2197518 |
| ISSN | 2766-0400 |
| Distribution license | Creative Commons Attribution 4.0 International |
| Website | https://www.tandfonline.com/doi/full/10.1080/27660400.2023.2197518 |
| Download | https://www.tandfonline.com/doi/epdf/10.1080/27660400.2023.2197518 (PDF) |
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Abstract
With the aim of introducing data-driven science and establishing an infrastructure for making X-ray absorption fine structure (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 2,000 samples and more than 700 unique materials with machine-readable metadata. The introduction of a materials dictionary with approximately 6,000 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 materials informatics processes using them.
Keywords: X-ray absorption fine structure, data integration, metadata, materials data repository, DOI, RDF
Graphic abstract: 
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This presentation is faithful to the original, with only a few minor changes to presentation. In some cases important information was missing from the references, and that information was added.
