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Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO‐Crates: A Galaxy Case Study.

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Τίτλος: Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO‐Crates: A Galaxy Case Study.
Συγγραφείς: Nieva‐de‐la‐Hidalga, Abraham, Liborio, Leandro, Austin, Patrick, Devadasan, Subindev, Underwood, Tom, Belozerov, Alexander, Wilding, Martin, Ramanan, Nitya, Catlow, C. Richard A.
Πηγή: ChemCatChem; 5/22/2025, Vol. 17 Issue 10, p1-13, 13p
Θεματικοί όροι: Reproducible research, Catalysis, Information sharing, Workflow management, Workflow management systems, Data management
Περίληψη: 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. [ABSTRACT FROM AUTHOR]
Copyright of ChemCatChem is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Βάση Δεδομένων: Complementary Index
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PubType: Academic Journal
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  Data: Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO‐Crates: A Galaxy Case Study.
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  Data: ChemCatChem; 5/22/2025, Vol. 17 Issue 10, p1-13, 13p
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  Data: <searchLink fieldCode="DE" term="%22Reproducible+research%22">Reproducible research</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysis%22">Catalysis</searchLink><br /><searchLink fieldCode="DE" term="%22Information+sharing%22">Information sharing</searchLink><br /><searchLink fieldCode="DE" term="%22Workflow+management%22">Workflow management</searchLink><br /><searchLink fieldCode="DE" term="%22Workflow+management+systems%22">Workflow management systems</searchLink><br /><searchLink fieldCode="DE" term="%22Data+management%22">Data management</searchLink>
– Name: Abstract
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  Data: 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. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label:
  Group: Ab
  Data: <i>Copyright of ChemCatChem is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/cctc.202401676
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      – Code: eng
        Text: English
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        PageCount: 13
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              Text: 5/22/2025
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