Skip to main content

Research Repository

Advanced Search

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

Boobier, Samuel; Davies, Joseph; Derbenev, Ivan; Handley, Christopher; Hirst, Jonathan

Authors

Joseph Davies

Ivan Derbenev

Christopher 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 it 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 is captured, subsequent work will include providing "intelligent" sustainability suggestions to the user.

Citation

Boobier, S., Davies, J., Derbenev, I., Handley, C., & Hirst, J. AI4Green: An Open-Source ELN for Green and Sustainable Chemistry

Deposit Date Feb 4, 2023
Publicly Available Date Feb 8, 2023
Public URL https://nottingham-repository.worktribe.com/output/16802329
Publisher URL https://chemrxiv.org/engage/chemrxiv/article-details/63d8cf94d1632f652bea6026
Additional Information Boobier S, Davies J, Derbenev I, Handley C, Hirst J. AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. ChemRxiv. Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed.

Files




You might also like



Downloadable Citations