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Issue 1, 2017
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Towards automation of chemical process route selection based on data mining

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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.

Graphical abstract: Towards automation of chemical process route selection based on data mining

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Publication details

The article was received on 05 Sep 2016, accepted on 10 Oct 2016 and first published on 19 Oct 2016


Article type: Paper
DOI: 10.1039/C6GC02482C
Citation: Green Chem., 2017,19, 140-152
  • Open access: Creative Commons BY license
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    Towards automation of chemical process route selection based on data mining

    P.-M. Jacob, P. Yamin, C. Perez-Storey, M. Hopgood and A. A. Lapkin, Green Chem., 2017, 19, 140
    DOI: 10.1039/C6GC02482C

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