Chapter 9: The Need for a Green Electronic Lab Notebook
Published:11 Jun 2015
Special Collection: 2015 ebook collection , 2011-2015 industrial and pharmaceutical chemistry subject collectionSeries: Drug Discovery
Green chemistry is currently underserved by chemical informatics. One approach that software can be used to accelerate the adoption of green chemistry principles is by capturing the complete definition of a chemical reaction using an electronic lab notebook. By designing the data-structures, algorithms, and supporting databases into the software, the opportunity exists to make planning and recording of environmentally favorable reactions both easier and more accessible to a larger audience of chemists who are not experts in the field of green chemistry. These tools include always-on calculation of metrics such as process mass intensity, E-factor, and atom economy; facile structure-based lookup of appropriate solvents, sustainable feedstocks, and troublesome reagents or byproducts; use of ligand-based models for various kinds of toxicity; and partial or complete lookup of reaction transforms curated from the green chemistry literature. These benefits stand in addition to the many well-established reasons for recording chemical reactions in an electronic format. Incorporation of relevant chemistry data and calculations into the tools of everyday use by practicing chemists has the potential to lower the barrier to evaluating more sustainable chemistry options, with the goal being to make optimization of green chemistry properties as universal and straightforward as calculating yield.