Journal Article

PUBDB-2025-00312

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png RefXAS: an open access database of X-ray absorption spectra

Paripsa, S. (Corresponding author)Extern* ; Gaur, A. ; Förste, F. ; Doronkin, D. E. ; Malzer, W. ; Schlesiger, C. ; Kanngießer, B. ; Welter, E.DESY* ; Grunwaldt, J.-D. ; Lützenkirchen-Hecht, D.

2024
IUCr Chester

This record in other databases:        

Please use a persistent id in citations: doi:10.1107/S1600577524006751  doi:10.3204/PUBDB-2025-00312

Abstract: Under DAPHNE4NFDI, the X-ray absorption spectroscopy (XAS) reference database, RefXAS, has been set up. For this purpose, we developed a method to enable users to submit a raw dataset, with its associated metadata, via a dedicated website for inclusion in the database. Implementation of the database includes an upload of metadata to the scientific catalogue and an upload of files via object storage, with automated query capabilities through a web server and visualization of the data and files. Based on the mode of measurements, quality criteria have been formulated for the automated check of any uploaded data. In the present work, the significant metadata fields for reusability, as well as reproducibility of results (FAIR data principles), are discussed. Quality criteria for the data uploaded to the database have been formulated and assessed. Moreover, the usability and interoperability of available XAS data/file formats have been explored. The first version of the RefXAS database prototype is presented, which features a human verification procedure, currently being tested with a new user interface designed specifically for curators; a user-friendly landing page; a full list of datasets; advanced search capabilities; a streamlined upload process; and, finally, a server-side automatic authentication and (meta-) data storage via MongoDB, PostgreSQL and (data-) files via relevant APIs.

---

Contributing Institute(s):

1. PETRA-S (FS-PETRA-S)

Research Program(s):

1. 623 - Data Management and Analysis (POF4-623) (POF4-623)
2. DFG project G:(GEPRIS)460248799 - DAPHNE4NFDI - DAten aus PHoton- und Neutronen Experimenten für NFDI (460248799) (460248799)
3. DFG project G:(GEPRIS)426888090 - SFB 1441: Verfolgung der aktiven Zentren in heterogenen Katalysatoren für die Emissionskontrolle (TrackAct) (426888090) (426888090)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2024

---

Database coverage:
; ; ; ; Article Processing Charges ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; DOAJ Seal ; Ebsco Academic Search ; Essential Science Indicators ; Fees ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---