Skip to main content

Research Repository

Advanced Search

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

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

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


Authors

Joseph C. Davies

Ivan N. Derbenev

Christopher M. Handley



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 (ACS)
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

Files




You might also like



Downloadable Citations