Reusing Chemical Data Across Disciplines: Initiatives and Common Challenges

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.