Towards automation of chemical process route selection based on data mining
Publication Date
2017-01-01Journal Title
Green Chemistry
ISSN
1463-9262
Publisher
Royal Society of Chemistry
Volume
19
Pages
140-152
Language
English
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Jacob, P., Yamin, P., Perez-Storey, C., Hopgood, M., & Lapkin, A. (2017). Towards automation of chemical process route selection based on data mining. Green Chemistry, 19 140-152. https://doi.org/10.1039/c6gc02482c
Abstract
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.
Sponsorship
This work was in part funded by EPSRC project “Terpene-based manufacturing for sustainable chemical feedstocks” EP/K014889.
Funder references
UNIVERSITY OF BATH (FB EPSRC) (EP/K014889/1)
Embargo Lift Date
2100-01-01
Identifiers
External DOI: https://doi.org/10.1039/c6gc02482c
This record's URL: https://www.repository.cam.ac.uk/handle/1810/261625
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