RefXAS: an open access database of X-ray absorption spectra.

Autor: Paripsa S; Fk. 4, Physik, Bergische Universität Wuppertal, Gaußstraße 20, D-42097 Wuppertal, Germany., Gaur A; Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Engesserstraße 20, D-76131 Karlsruhe, Germany., Förste F; Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin, Germany., Doronkin DE; Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Engesserstraße 20, D-76131 Karlsruhe, Germany., Malzer W; Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin, Germany., Schlesiger C; Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin, Germany., Kanngießer B; Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin, Germany., Welter E; Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, D-22607 Hamburg, Germany., Grunwaldt JD; Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Engesserstraße 20, D-76131 Karlsruhe, Germany., Lützenkirchen-Hecht D; Fk. 4, Physik, Bergische Universität Wuppertal, Gaußstraße 20, D-42097 Wuppertal, Germany.
Jazyk: angličtina
Zdroj: Journal of synchrotron radiation [J Synchrotron Radiat] 2024 Sep 01; Vol. 31 (Pt 5), pp. 1105-1117. Date of Electronic Publication: 2024 Aug 27.
DOI: 10.1107/S1600577524006751
Abstrakt: 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.
(open access.)
Databáze: MEDLINE
Externí odkaz:
Nepřihlášeným uživatelům se plný text nezobrazuje