Solvent flashcards: a visualisation tool for sustainable chemistry.

Heeley, Joseph; Boobier, Samuel; Hirst, Jonathan D

Abstract

Selecting greener solvents during experiment design is imperative for greener chemistry. While many solvent selection guides are currently used in the pharmaceutical industry, these are often paper-based guides which can make it difficult to identify and compare specific solvents. This work presents a stand-alone version of the solvent flashcards that were developed as part of the AI4Green electronic laboratory notebook. The functionality is an intuitive and interactive interface for the visualisation of data from CHEM21, a pharmaceutical solvent selection guide that categorises solvents according to "greenness". This open-source software is written in Python, JavaScript, HTML and CSS and allows users to directly contrast and compare specific solvents by generating colour-coded flashcards. It can be installed locally using pip, or alternatively the source code is available on GitHub: https://github.com/AI4Green/solvent_flashcards . The documentation can also be found on GitHub or on the corresponding Python Package Index webpage: https://pypi.org/project/solvent-guide/ . SCIENTIFIC CONTRIBUTION: This simple and easy-to-use digital tool provides a visualisation of solvent greenness data through a novel intuitive interface and encourages green chemistry. It offers numerous advantages over traditional solvent selection guides, allowing users to directly customise the solvent list and generate side-by-side comparisons of only the most important solvents. The release as a standalone package will maximise the benefit of this software.

Citation

Heeley, J., Boobier, S., & Hirst, J. D. (2024). Solvent flashcards: a visualisation tool for sustainable chemistry. Journal of Cheminformatics, 16(1), Article 60. https://doi.org/10.1186/s13321-024-00854-9

• Journal Article Type: Article
• Acceptance Date: May 10, 2024
• Online Publication Date: May 28, 2024
• Publication Date: 2024
• Deposit Date: May 29, 2024
• Publicly Available Date: May 29, 2024
• Journal: Journal of Cheminformatics
• Electronic ISSN: 1758-2946
• Publisher: Springer Verlag
• Peer Reviewed: Peer Reviewed
• Volume: 16
• Issue: 1
• Article Number: 60
• DOI: https://doi.org/10.1186/s13321-024-00854-9
• Keywords: Green Chemistry, Solvent Selection, Chem21, Solvent Flashcards, Visual Interface
• Public URL: https://nottingham-repository.worktribe.com/output/35433973
• Publisher URL: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00854-9
• PMID: 38807181