Volume 202, 2017

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


Data-mining of Reaxys and network analysis of the combined literature and in-house reactions set were used to generate multiple possible reaction routes to convert a bio-waste feedstock, limonene, into a pharmaceutical API, paracetamol. The network analysis of data provides a rich knowledge-base for generation of the initial reaction screening and development programme. Based on the literature and the in-house data, an overall flowsheet for the conversion of limonene to paracetamol was proposed. Each individual reaction–separation step in the sequence was simulated as a combination of the continuous flow and batch steps. The linear model generation methodology allowed us to identify the reaction steps requiring further chemical optimisation. The generated model can be used for global optimisation and generation of environmental and other performance indicators, such as cost indicators. However, the identified further challenge is to automate model generation to evolve optimal multi-step chemical routes and optimal process configurations.

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Article information

Article type
20 Feb 2017
29 Mar 2017
First published
16 May 2017
This article is Open Access
Creative Commons BY license

Faraday Discuss., 2017,202, 483-496

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

A. A. Lapkin, P. K. Heer, P.-M. Jacob, M. Hutchby, W. Cunningham, S. D. Bull and M. G. Davidson, Faraday Discuss., 2017, 202, 483 DOI: 10.1039/C7FD00073A

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