Integration of X-ray Absorption Fine Structure Databases for Data-Driven Materials Science
Integration of X-ray Absorption Fine Structure Databases for Data-Driven Materials Science
复制标题
数据驱动材料科学的 X 射线吸收精细结构数据库集成
DOI：
10.1080/27660400.2023.2197518
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发表时间：
2023
期刊：
影响因子：
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通讯作者：
Asakura Kiyotaka
中科院分区：
文献类型：
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作者：
Ishii Masashi;Tanabe Kosuke;Matsuda Asahiko;Ofuchi Hironori;Matsumoto Takahiro;Yaji Toyonari;Inada Yasuhiro;Nitani Hiroaki;Kimura Masao;Asakura Kiyotaka
为了引入数据驱动的科学，并建立一个基础设施，使X射线吸收精细结构（XAFS）光谱可发现和可重复使用，我们已经整合了日本的XAFS数据库。该集成数据库（MDR XAFS DB）可交叉搜索2000多个样品和700多个独特材料的光谱，并提供机器可读元数据。引进了一本有大约6 000个同义词的材料词典，改善了搜索性能，并与大型外部数据库建立了联系。为了比较数据库中的光谱，编制了每个机构的能量校准政策，并显示了跨机构的能量校准方法。这阐明了如何将MDR XAFS DB用作知识库。通过这一跨机构举措建立的数据库是进一步开发其他方法数据库和使用这些方法的材料信息学的典范。
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 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.