Green chemistry in chemical reactions: informatics by design
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
Chemical informatics technology can be of assistance to chemists for describing reactions in numerous ways, including calculating green chemistry metrics such as process mass intensity, E-factor and atom economy. To facilitate this, chemical reactions have to be described in more precise detail than is the norm for most chemists. There are also numerous practical ways to add more green chemistry functionality to lab notebooks, such as enumerating searchable reaction transforms for environmentally favourable reactions, automatically looking up toxicity and hazard information, and others which are mentioned in the slides.
This presentation was given at the Green Chemistry & Engineering conference in 2015 (Americal Chemical Society Green Chemistry Insititute).