Use Case 03: X-ray absorption spectroscopy
In the frame of DAPHNE4NFDI, an X-ray absorption spectroscopy (XAS) reference database called RefXAS has been set-up where users are provided with well curated XAS reference spectra along with related metadata fields and online processing tools for visualizing the data. The developed online procedure enables users to submit a raw dataset along with its associated metadata via a dedicated website for inclusion in the database.
Quality criteria formulated for the uploaded reference data at the database make users aware about the usability of the data. These quality criteria are further employed for automatic quality check of the uploaded data which is then followed by manual curation at the interface. 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 (in next phase) 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.