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.