School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
Digital Research Service, University of Nottingham, Jubilee Campus, Nottingham NG8 1BB, United Kingdom.
J Chem Inf Model. 2023 May 22;63(10):2895-2901. doi: 10.1021/acs.jcim.3c00306. Epub 2023 May 8.
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 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 include providing "intelligent" sustainability suggestions to the user.
本文介绍了一种结合了数据归档、协作工具以及有机化学绿色和可持续性指标等功能的电子实验室笔记本（ELN）。AI4Green 是一个基于网络的应用程序，提供开源代码并免费使用。它提供了 ELN 的核心功能，即能够安全地存储反应，并在研究团队的不同成员之间共享。当用户规划他们的反应并将其记录在 ELN 中时，它通过自动计算绿色指标和对危害、溶剂和反应条件进行颜色编码来鼓励绿色和可持续化学。该界面链接了一个从 PubChem 中提取数据构建的数据库，实现了对反应信息的自动整理。该应用程序的设计便于开发辅助可持续性应用程序，例如我们的溶剂指南。随着更多反应数据的捕获，后续工作将包括向用户提供“智能”可持续性建议。
