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

Area of Science:

• Materials Science
• Physics
• Chemistry

Background:

• X-ray absorption spectroscopy (XAS) is a powerful technique for material characterization.
• Establishing a centralized, accessible reference database for XAS data is crucial for scientific advancement.
• The DAPHNE4NFDI project initiated the development of such a resource.

Purpose of the Study:

• To establish the RefXAS reference database for X-ray absorption spectroscopy (XAS) data.
• To develop a robust system for data submission, storage, and retrieval adhering to FAIR data principles.
• To define and implement quality criteria for ensuring data reliability and reusability.

Main Methods:

• Development of a dedicated website for raw dataset and metadata submission.
• Implementation of object storage for data files and metadata upload to a scientific catalogue.
• Automated data quality checks based on measurement modes and exploration of data/file format usability.
• Utilizing MongoDB and PostgreSQL for metadata storage and relevant APIs for data files.

Main Results:

• The first version of the RefXAS database prototype has been successfully developed.
• A user-friendly interface with advanced search capabilities and a streamlined upload process is available.
• Automated quality criteria and a human verification procedure are in place to ensure data integrity.
• Exploration of metadata fields significant for reusability and reproducibility (FAIR data principles) has been conducted.

Conclusions:

• The RefXAS database provides a valuable resource for the XAS community, promoting data sharing and reproducibility.
• The implemented quality control measures and adherence to FAIR data principles enhance the reliability and usability of archived data.
• The database serves as a foundation for future expansion and integration within larger research infrastructures.