Reproducible XAFS Analyses
The Reproducible XAFS Analyses Zenodo community groups Galaxy RO-Crates containing workflows and data for the reproduction of published papers which contain X-ray absorption fine structure (XAFS) analyses.
As of November 2024, the team has reproduced published results from nine papers in the area of Catalysis. The original analyses were reproduced using X-ray absorption spectroscopy (XAS) Galaxy tools developed by the Scientific Computing Department at STFC as part of the PSDI project, with the UK Catalysis Hub providing the use cases and gathering the data used.
RO-Crates exported from Galaxy have been published to the Zenodo community as part of the research data submitted for the paper: Use of scientific workflows to support the processing and analysis of catalysis research data from XAFS experiments (Under review).
The team will keep on adding more RO-Crates from examples relevant to the catalysis domain.
Tutorials have also been developed to train researchers in reproducing XAFS analyses using Galaxy and RO-Crate.
Resources
Keywords
XAFS reproducibility, Galaxy RO-Crates, Catalyst Characterisation
Publications
Use of scientific workflows to support the processing and analysis of catalysis research data from XAFS experiments (under review, not yet public)
