Digitalization

RefXAS - XAS reference database under DAPHNE4NFDI

In the frame of DAPHNE4NFDI (https://www.daphne4nfdi.de/), we have set up a XAS reference database, RefXAS, including raw and processed data with a newly established interface to upload and evaluate the data. The work has been done in collaboration with Bergische Universität Wuppertal and Technical University Berlin. An online procedure has been developed to enable users to submit a raw dataset along 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 visualisation of the data and files. A prototype of the database with integrated quality control for uploaded spectra has been created, which can process common data types for X-ray absorption spectra and has a standardized metadata schema. The developed RefXAS database can be reached at the website http://xafsdb.ddns.net/.

The project aims to establish a comprehensive XANES, EXAFS, and XES database for functional materials, with a focus on raw and processed data, and a user-friendly interface for data submission and quality assessment. The database will include real spectra and metadata, and will be of high quality, benefiting both contributing researchers and users. The project targets functional materials (e.g. Catalysts, Photovoltaic-, Piezoelectric-, Thermoelectric- and Magnetic materials) to support a wide range of research areas, and aims to build a self-accelerating database while transferring knowledge and experience to other areas. The project seeks to make a significant contribution to XAS research and materials development, and establish a standard for XAS data management and analysis applicable to other fields.

Scientist: Abhijeet Gaur

Related publications:

A. Gaur, S. Paripsa, F. Förste, D.E. Doronkin, W. Malzer, C. Schlesiger, B. Kanngießer, E. Welter, J.-D. Grunwaldt and D. Lützenkirchen-Hecht, “Metadata Fields and Quality Criteria - XAS Reference Database under DAPHNE4NFDI”, Vol. 1 (2023): 1st Conference on Research Data Infrastructure (CoRDI).

S. Paripsa, A. Gaur, F. Förste, D.E. Doronkin, W. Malzer, C. Schlesiger, B. Kanngießer, E. Welter, J.-D. Grunwaldt and D.Lützenkirchen-Hecht, “RefXAS: an open access database of X-ray absorption spectra”, (2024). J. Synchrotron Rad. 31, 1105-1117.