EXTENDED ABSTRACT: Knowledge integration through data aggregation is becoming a new R&D platform in materials science. X-ray absorption fine structure (XAFS), which is a typical analytical method using synchrotron radiation, has a potential demand for data sharing because it can be better understood by referring to other spectra. Leading academic institutions in Japan have jointly been developing the MDR XAFS DB [1] project to centralize and publish XAFS spectra in the Materials Data Repository (MDR) of NIMS (https://doi.org/10.48505/nims.1447). Here, the specimen names were indexed using MatVoc, a materials vocabulary management system built in DICE of NIMS, to realize a cross search without feeling a difference between data provider institutions. In this study, we extended this initiative to create a portal for cross-searching XAFS databases in Japan, the U.S., and Europe. Figure 1 shows the operation principle of the International XAFS DB Portal (IXDB) (https://ixdb.jxafs.org/). (1) The human-readable specimen name in user query is converted into a machinereadable unique material ID by MatVoc. (2) The converted ID is sent to “Knowledge,” which conceptualizes XAFS measurements, and a list of provider institutions and the URL to spectra is returned to IXDB. (3) This link allows the user to reach the desired data in each database. The NIMS XAFS DB Project Materials Dictionary in MatVoc used for ID conversion is available for public use at https://matvoc.nims.go.jp/explore/ja/dictionary/Q713. Here, 1,678 entries, 9,656 synonyms and 828 chemical formulas are stored and sequentially referenced from IXDB via endpoint. XAFS Knowledge is described in Resource Description Framework (RDF) and is available at the SPARQL endpoint https://materials-open-rdf.nims.go.jp/ sparql. As a result, cross-database search of a total of 3,056 spectra (62 absorption elements and 116 absorption edges) from the MDR XAFS DB in Japan (2,263 spectra), SSHADE/FAME in the EU (516 spectra), and XASLIB in the US (277 spectra) were realized. This work is supported by MEXT DxMT JPMXP1122715503 and CSTI SIP 'Materials Informatics Infrastructure Linkage and Human Resource Development for Fostering Material Unicorns'

Keywords: Cross search; X-ray analysis; Terminology, Knowledge

REFERENCES

[1] M. Ishii et al., Sci. Technol. Adv. Mater.-Methods., 3, (2023) 2197518.

[2] Chen & Jung, Nat Mach Intell 4, 772 (