Journal:AI4Green: An open-source ELN for green and sustainable chemistry
| Full article title | AI4Green: An open-source ELN for green and sustainable chemistry |
|---|---|
| Journal | Journal of Chemical Information and Modeling |
| Author(s) | Boobier, Samuel; Davies, Joseph C.; Derbenev, Ivan N.; Handley, Christopher M.; Hirst, Jonathan D. |
| Author affiliation(s) | University of Nottingham |
| Year published | 2023 |
| Volume and issue | 63(10) |
| Page(s) | 2895–2901 |
| DOI | 10.1021/acs.jcim.3c00306 |
| ISSN | 1549-960X |
| Distribution license | Creative Commons Attribution 4.0 International |
| Website | https://pubs.acs.org/doi/10.1021/acs.jcim.3c00306 |
| Download | https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00306 |
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This article should be considered a work in progress and incomplete. Consider this article incomplete until this notice is removed. |
Abstract
This paper presents the free and open-source, web-based electronic laboratory notebook (ELN) AI4Green, which combines features such as data archiving, collaboration tools, and green and sustainability metrics for organic chemistry. AI4Green 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 focus on providing “intelligent” sustainability suggestions to the user.
Keywords: electronic laboratory notebook, ELN, sustainable chemistry, open-source, data sharing
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This presentation is faithful to the original, with only a few minor changes to presentation. Grammar was cleaned up for smoother reading. In some cases important information was missing from the references, and that information was added.
