Description
Abstract
With rapid increase in the advance beamline set ups across Synchrotron facilities for time-resolved as well as space resolved measurements and availability of laboratory-based spectrometers optimized for day to day measurements, X-ray Absorption Spectroscopy (XAS) has become a standard approach for the structural characterisation of complex materials. With the growing volume of XAS data, the availability of high quality reference measurements along with important metadata is one of critical requirements of the user community.
Here we present RefXAS [2-4], developed within the DAPHNE4NFDI initiative [1], which serves as a curated open access database for XAS spectra alongside its dedicated metadata. RefXAS is designed to meet the growing demand for structured, reusable, and interoperable data in line with FAIR data principles.
Our database offers integrated quality control pipelines triggered during upload, which automatically checks incoming datasets against pre-defined quality criteria. RefXAS supports both raw and processed data and offers an intuitive web-UI for uploading the data together with comprehensive metadata via the dedicated website.
The current version is online and includes handling of various data formats from both synchrotron and laboratory instruments, a human verification procedure (curation), a searchable and filterable dataset catalogue, a streamlined data submission process as well as a recent introduction of a standardized download package, which is crucial for re-using existing datasets.
Ongoing work focuses on integration of a XAS specific NeXus format for improved interoperability, the transition to an institutional virtual machine (VM), machine learning workflows (LLMs) and linking RefXAS to the ixdb portal [5]. Finally, recent publications already have been using datasets from RefXAS [6-9].
Keywords: X-ray absorption spectroscopy, Database, Metadata, Quality Criteria
Resources
RefXAS website. http://xafsdb.ddns.net/ “Publicly accessible website with running version of reference database for XAS spectra.”
Funding
This work is supported by the consortium DAPHNE4NFDI in the context of the work of the NFDI e.V. The consortium is funded by the DFG - project number 460248799.
References
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