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溶剂抽认卡:一种用于可持续化学的可视化工具。

Solvent flashcards: a visualisation tool for sustainable chemistry.

作者信息

Heeley Joseph, Boobier Samuel, Hirst Jonathan D

机构信息

School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK.

出版信息

J Cheminform. 2024 May 28;16(1):60. doi: 10.1186/s13321-024-00854-9.

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.

摘要

在实验设计过程中选择更环保的溶剂对绿色化学至关重要。虽然制药行业目前使用许多溶剂选择指南,但这些通常是纸质指南,这可能会使识别和比较特定溶剂变得困难。这项工作展示了作为AI4Green电子实验室笔记本一部分开发的溶剂抽认卡的独立版本。其功能是一个直观且交互式的界面,用于可视化来自CHEM21的数据,CHEM21是一个根据“绿色程度”对溶剂进行分类的制药溶剂选择指南。这个开源软件是用Python、JavaScript、HTML和CSS编写的,允许用户通过生成颜色编码的抽认卡直接对比和比较特定溶剂。它可以使用pip在本地安装,或者源代码可在GitHub上获取:https://github.com/AI4Green/solvent_flashcards 。文档也可以在GitHub或相应的Python包索引网页上找到:https://pypi.org/project/solvent-guide/ 。科学贡献:这个简单易用的数字工具通过新颖直观的界面提供了溶剂绿色度数据的可视化,并鼓励绿色化学。与传统的溶剂选择指南相比,它具有许多优势,允许用户直接定制溶剂列表并仅对最重要的溶剂进行并排比较。作为独立软件包发布将使该软件的效益最大化。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8973/11134644/87b4546d19d2/13321_2024_854_Fig1_HTML.jpg

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