Reusing chemical data across disciplines: initiatives and common challenges
Reusing chemical data across disciplines: initiatives and common challenges
This work discusses reuse of chemical data across disciplines and the role of various data initiatives and projects including PARC, NORMAN-SLE, MassBank, WorldFAIR, PSDI and NFDI4Chem to facilitate increased data sharing. Improved machine-readable chemical data supports global research and interdisciplinary methodologies crucial for sustainable development and achievement of UNESCO’s Open Science priorities and the UN Sustainability Development Goals. Examples of success and ongoing approaches include integrating toxicology and chemical exposure data using ontologies, linking specialised chemical data collections with larger repositories such as PubChem, and developing IUPAC International Chemicals Identifier (InChI) extensions for nanomaterials and mixtures. National data infrastructure projects in the UK and Germany focus on digitising and standardising chemical research data management workflows, aiding scientists in data collection, storage, processing, analysis, disclosure, and reuse. These global initiatives aim to enhance chemical data interoperability to solve real-world problems, foster collaboration, and promote innovation while considering sustainable data resources beyond individual projects.
Mustafa, Fatima
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Lynch, Iseult
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Theunis, Jan
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Elapavalore, Anjana
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Taha, Hiba Mohammed
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Frey, Jeremy G.
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Bach, Felix
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Bonatto Minella, Christian
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McEwen, Leah R.
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21 April 2025
Mustafa, Fatima
86f2691c-94b9-45c5-91c7-a3583af3190c
Lynch, Iseult
3154a367-db79-4723-b419-40df8afedb87
Theunis, Jan
b2651371-b370-40e2-a6d7-122341c002d1
Elapavalore, Anjana
6259b204-5a49-40a3-8bb5-cf0b8f8313e1
Taha, Hiba Mohammed
d4febf2a-0362-45d1-aac8-3f7d20e891f1
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Bach, Felix
8d55da1f-f9a4-4cd4-925c-0aae2a0ee2d6
Bonatto Minella, Christian
c04ae1f8-44a6-465a-8773-68c9aeece9a1
McEwen, Leah R.
09e366b5-0672-4c6d-86e2-1b6264e11ca2
Mustafa, Fatima, Lynch, Iseult, Theunis, Jan, Elapavalore, Anjana, Taha, Hiba Mohammed, Frey, Jeremy G., Bach, Felix, Bonatto Minella, Christian and McEwen, Leah R.
(2025)
Reusing chemical data across disciplines: initiatives and common challenges.
Chemistry International, 47 (2).
(doi:10.1515/ci-2025-0203).
Abstract
This work discusses reuse of chemical data across disciplines and the role of various data initiatives and projects including PARC, NORMAN-SLE, MassBank, WorldFAIR, PSDI and NFDI4Chem to facilitate increased data sharing. Improved machine-readable chemical data supports global research and interdisciplinary methodologies crucial for sustainable development and achievement of UNESCO’s Open Science priorities and the UN Sustainability Development Goals. Examples of success and ongoing approaches include integrating toxicology and chemical exposure data using ontologies, linking specialised chemical data collections with larger repositories such as PubChem, and developing IUPAC International Chemicals Identifier (InChI) extensions for nanomaterials and mixtures. National data infrastructure projects in the UK and Germany focus on digitising and standardising chemical research data management workflows, aiding scientists in data collection, storage, processing, analysis, disclosure, and reuse. These global initiatives aim to enhance chemical data interoperability to solve real-world problems, foster collaboration, and promote innovation while considering sustainable data resources beyond individual projects.
Text
10.1515_ci-2025-0203
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Published date: 21 April 2025
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Local EPrints ID: 502848
URI: http://eprints.soton.ac.uk/id/eprint/502848
ISSN: 1365-2192
PURE UUID: 7916769a-5f2c-4e91-a12a-5e05f493087f
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Date deposited: 09 Jul 2025 16:39
Last modified: 22 Aug 2025 01:33
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Contributors
Author:
Fatima Mustafa
Author:
Iseult Lynch
Author:
Jan Theunis
Author:
Anjana Elapavalore
Author:
Hiba Mohammed Taha
Author:
Felix Bach
Author:
Christian Bonatto Minella
Author:
Leah R. McEwen
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