Reaction network flux analysis: Optimization‐based evaluation of reaction pathways for biorenewables processing

Even though biomass is attracting increasing interest as a raw material in the chemical and the fuel industries, only few biobased production processes are yet established. At the same time a lot of new catalytic routes are proposed, but their potential in biorefinery applications is hard to predict. Reaction network flux analysis (RNFA) is introduced as a novel, rapid screening method which bridges the gap between chemo‐ or biocatalysis and process design by (1) systematically identifying and (2) subsequently analyzing and ranking the large number of alternative reaction pathways based on limited data. This optimization‐based method helps to detect promising production routes as well as bottlenecks in possible pathways. The potential and the application of the RNFA methodology will be demonstrated by means of a case study for the production of the potential biofuel 3‐methyl‐tetrahydrofuran (3‐MTHF) from the platform chemical itaconic acid (IA).