Polak, Jakub, von Stosch, Moritz, Sokolov, Michael, Piccioni, Lorenzo, Streit, Alexander, Schenkel, Berthold and Guelat, Bertrand (2023) Hybrid modeling supported development of an industrial small-molecule flow chemistry process. Computers & chemical engineering, 170. ISSN 00981354

Abstract

Continuous manufacturing of small molecules finds increasing application in developing novel processes due to
its significant advantages. The development of these processes is increasingly being supported by models, in a
quest to reduce the number of experiments and increase insight. With the Quality by Design paradigm in mind,
answers to questions anent the impact of changes in process parameters and material attributes on the process
performance and product quality are sought to be answered.
In this contribution, a hybrid model is used to describe the impact of raw material variations and process
parameter changes on the product quantity and quality of flow chemistry process. The process model is then used
for process optimization aiming at maximizing the product concentration. During the optimization, a constraint
that accounts for the risk of model misprediction is considered to explore only process conditions for which the
model can describe the process behavior. The obtained optimal conditions are in agreement with expectations
and underline the potential for hybrid model-based process development.

Item Type:	Article
Keywords:	Multivariate Data Analysis, Hybrid modeling, Plug Flow Reactor, Flow Chemistry, Continuous manufacturing
Date Deposited:	04 Feb 2023 00:45
Last Modified:	04 Feb 2023 00:45
URI:	https://oak.novartis.com/id/eprint/47236