AI4Green: An Open-Source ELN for Green and Sustainable Chemistry

Boobier, Samuel; Davies, Joseph C.; Derbenev, Ivan N.; Handley, Christopher M.; Hirst, Jonathan D

Abstract

An Electronic Laboratory Notebook (ELN) combining features, including data archival, collaboration tools, and green and sustainability metrics for organic chemistry, is presented. AI4Green is a web-based application, available as open-source code and free to use. It offers the core functionality of an ELN, namely, the ability to store reactions securely and share them among different members of a research team. As users plan their reactions and record them in the ELN, green and sustainable chemistry is encouraged by automatically calculating green metrics and color-coding hazards, solvents, and reaction conditions. The interface links a database constructed from data extracted from PubChem, enabling the automatic collation of information for reactions. The application’s design facilitates the development of auxiliary sustainability applications, such as our Solvent Guide. As more reaction data are captured, subsequent work will include providing “intelligent” sustainability suggestions to the user.

Citation

Boobier, S., Davies, J. C., Derbenev, I. N., Handley, C. M., & Hirst, J. D. (2023). AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. Journal of Chemical Information and Modeling, 63(10), 2895–2901. https://doi.org/10.1021/acs.jcim.3c00306

• Journal Article Type: Article
• Acceptance Date: Apr 25, 2023
• Online Publication Date: May 8, 2023
• Publication Date: May 22, 2023
• Deposit Date: May 14, 2023
• Publicly Available Date: May 16, 2023
• Journal: Journal of Chemical Information and Modeling
• Print ISSN: 1549-9596
• Electronic ISSN: 1549-960X
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 63
• Issue: 10
• Pages: 2895–2901
• DOI: https://doi.org/10.1021/acs.jcim.3c00306
• Keywords: Biological databases, Chemical reactions, Reagents, Solvents, Sustainability
• Public URL: https://nottingham-repository.worktribe.com/output/20567195
• Publisher URL: https://pubs.acs.org/doi/10.1021/acs.jcim.3c00306