Published October 24, 2024
| Version v1
Dataset
Open
Reproducing the FeS2 Example from the Demeter Tutorials
Authors/Creators
-
1.
Cardiff University
- 2. UK Catalysis Hub
Description
These files are provided to complement the learning materials for managing RO-Crates in Galaxy.
The files included are:
- A crystal structure file for performing a feff fit (1564889.cif).
- A XAS spectra file to process and analyse (fes2_rt01_mar02.xmu).
- A Galaxy workflow file to perform the process and analysis (Galaxy-Workflow-FeS2_Analysis.ga)
- A Galaxy RO-Crate file which can be restored to see the processing and analysis directly.
The workflow and RO-Crate reproduce the EXAFS fitting example for athena and artemis as described by Bruce Ravel. Instead of using the FeS2.inp file in the original example, the workflow uses a crystal structure file (1564889.cif) from the Crystallography Open Database (COD).
This RO is published as part of the research data submitted for the paper Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO-Crates: A Galaxy Case Study, ChemCatChem, DOI: 10.1002/cctc.202401676.
Notes (English)
These data are used in the tutorials:
- Import RO-Crate
- Import Workflow
- Reproducible results: Create RO-Crate and Export Worfklow
Recommended Server to follow tutorial: Materials Galaxy (https://materialsgalaxy.stfc.ac.uk/)
Files
FeS2-Analysis.rocrate.zip
Additional details
Related works
- Is source of
- Lesson: https://xerte.cardiff.ac.uk/play_22679 (URL)
- Is supplement to
- Journal article: 10.1002/cctc.202401676 (DOI)