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

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

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 Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed.