Automation of route identification and optimisation based on data-mining and chemical intuition

摘要

This work was funded in part by the EPSRC project “Terpenebased Manufacturing for Sustainable Chemical Feedstocks” EP/K014889. The PhD scholarship of WC is funded by the EPSRC Doctoral Training Centre in Sustainable Chemical Technologies (EP/G03768X/1). We gratefully acknowledge collaboration with RELX Intellectual Properties SA and their technical support, which enabled us to mine REAXYS. PMJ is grateful to Peterhouse and the Cambridge Trust for PhD scholarships.