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, M. G. Davidson

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)483-496
Number of pages14
JournalFaraday Discussions
Volume202
DOIs
Publication statusPublished - 1 Sep 2017

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data mining
automation
Data mining
Identification (control systems)
Automation
routes
Acetaminophen
Electric network analysis
optimization
network analysis
Flowcharting
Global optimization
Application programming interfaces (API)
Feedstocks
Screening
application programming interface
Pharmaceutical Preparations
screening
Costs
methodology

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Automation of route identification and optimisation based on data-mining and chemical intuition. / Lapkin, A. A.; Heer, P. K.; Jacob, P. M.; Hutchby, M.; Cunningham, W.; Bull, S. D.; Davidson, M. G.

In: Faraday Discussions, Vol. 202, 01.09.2017, p. 483-496.

Research output: Contribution to journalArticle

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