RefXAS: an open access database of X-ray absorption spectra
Paripsa, Sebastian ; Gaur, Abhijeet 1; Förste, Frank ; Doronkin, Dmitry E.
1,2; Malzer, Wolfgang; Schlesiger, Christopher; Kanngießer, Birgit; Welter, Edmund; Grunwaldt, Jan-Dierk
1,2; Lützenkirchen-Hecht, Dirk
1 Institut für Technische Chemie und Polymerchemie (ITCP), Karlsruher Institut für Technologie (KIT)
2 Institut für Katalyseforschung und -technologie (IKFT), Karlsruher Institut für Technologie (KIT)
1,2; Malzer, Wolfgang; Schlesiger, Christopher; Kanngießer, Birgit; Welter, Edmund; Grunwaldt, Jan-Dierk
1,2; Lützenkirchen-Hecht, Dirk1 Institut für Technische Chemie und Polymerchemie (ITCP), Karlsruher Institut für Technologie (KIT)
2 Institut für Katalyseforschung und -technologie (IKFT), Karlsruher Institut für Technologie (KIT)
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 dedi-
cated 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
... mehr
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 dedi-
cated 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
... mehr
| Zugehörige Institution(en) am KIT | Institut für Katalyseforschung und -technologie (IKFT) Institut für Technische Chemie und Polymerchemie (ITCP) |
| Publikationstyp | Zeitschriftenaufsatz |
| Publikationsdatum | 01.09.2024 |
| Sprache | Englisch |
| Identifikator | ISSN: 1600-5775 KITopen-ID: 1000173779 |
| HGF-Programm | 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals |
| Erschienen in | Journal of Synchrotron Radiation |
| Verlag | International Union of Crystallography |
| Band | 31 |
| Heft | 5 |
| Seiten | 1105–1117 |
| Vorab online veröffentlicht am | 27.08.2024 |
| Nachgewiesen in | Scopus Dimensions OpenAlex |