Facilitating reproducibility in catalysis research with managed workflows and RO-Crates: a Galaxy case study

Nieva de la Hidalga, Abraham ORCID: https://orcid.org/0000-0001-7348-7612, Liborio, Leandro, Austin, Patrick, Devadasan, Subindev, Underwood, Tom, Belozerov, Alexander, Wilding, Martin, Ramanan, Nitya and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2025. Facilitating reproducibility in catalysis research with managed workflows and RO-Crates: a Galaxy case study. ChemCatChem , e202401676. 10.1002/cctc.202401676

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Abstract

Publishing supporting data significantly impacts researchers' productivity, especially in experiments requiring extensive tracking of data, processing steps, parameters, and outputs. A managed workflow environment, combined with RO-Crates, addresses these data management challenges. Workflows provide an alternative for handling complex data analyses by orchestrating various processing tools. The RO-Crate format, a community-driven proposal for packaging data, provenance, and workflows, facilitates publishing and reproducibility. The Galaxy workflow management system integrates workflows and RO-Crates, enabling the export of analyses, which can be shared and restored by other users. Using Galaxy, we demonstrate how to improve support for reproducibility. We tested our approach by designing an experiment using diverse supporting data from selected papers. In the experiment, we identified specific FAIRness and completeness issues hindering result reproduction, even when authors made significant efforts to document and publish their supporting data. In comparison, the proposed approach supports reproducibility by packaging datasets in RO-Crate format, streamlining the process. The Galaxy RO-Crates, published as supporting materials, enhance data sharing, transparency, and reproducibility, thus supporting the advancement of FAIR research practices in catalysis research.

Item Type:	Article
Date Type:	Published Online
Status:	In Press
Schools:	Schools > Chemistry Schools > Computer Science & Informatics
Publisher:	Wiley
ISSN:	1867-3880
Funders:	EPSRC
Date of First Compliant Deposit:	31 March 2025
Date of Acceptance:	21 March 2025
Last Modified:	14 Apr 2025 10:30
URI:	https://orca.cardiff.ac.uk/id/eprint/177283

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