Towards automation of chemical process route selection based on data mining

Alexei Lapkin

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


A methodology for chemical routes development and evaluation on the basis of data-mining is presented. A section of the Reaxys database was converted into a network, which was used to plan hypothetical synthesis routes to convert a bio-waste feedstock, limonene, to a bulk intermediate, benzoic acid. The route evaluation considered process conditions and used multiple indicators, including exergy, E-factor, solvent score, reaction reliability and route redox efficiency, in a multi-criteria environmental sustainability evaluation. The proposed methodology is the first route evaluation based on data mining, explicitly using reaction conditions, and is amenable to full automation.
Original languageAmerican English
JournalGreen Chemistry
StatePublished - Apr 1 2017


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