WANTED: Flow Chemistry Reaction Data

Flow reaction data could have an outsized impact in the datasets which train the reaction prediction, chemical synthesis planning, and experiment design tools of tomorrow. This paper discusses why we should be increasing the availability of flow reaction data, and presents the Open Reaction Database as a schema and repository for such data. Best practices for defining flow reactions in the schema are discussed, highlighting those parts of the schema which are particularly relevant to flow reactions. Telescoped flow processes, and transient flow conditions are more complex to define in the schema, but options are presented for several typical scenarios. The paper concludes by opening a conversation with the flow chemistry community about how they would prefer to search for flow reaction data, and how to archive their own reaction data.

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Publication Details

Journal
CHIMIA International Journal for Chemistry
Published
2025-06-24
DOI
https://doi.org/10.2533/chimia.2025.390
Primary Topic
Innovative Microfluidic and Catalytic Techniques Innovation
Type
article
Field-Weighted Citation Impact
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article

WANTED: Flow Chemistry Reaction Data

Benjamin J. Deadman
CHIMIA International Journal for Chemistry
Innovative Microfluidic and Catalytic Techniques Innovation
article

WANTED: Flow Chemistry Reaction Data

Benjamin J. Deadman
article en

Abstract

Flow reaction data could have an outsized impact in the datasets which train the reaction prediction, chemical synthesis planning, and experiment design tools of tomorrow. This paper discusses why we should be increasing the availability of flow reaction data, and presents the Open Reaction Database as a schema and repository for such data. Best practices for defining flow reactions in the schema are discussed, highlighting those parts of the schema which are particularly relevant to flow reactions. Telescoped flow processes, and transient flow conditions are more complex to define in the schema, but options are presented for several typical scenarios. The paper concludes by opening a conversation with the flow chemistry community about how they would prefer to search for flow reaction data, and how to archive their own reaction data.

CHIMIA International Journal for ChemistryVol. 79(6)
Open Data Institute (GB), 21c Consultancy (United Kingdom) (GB)
Openalex Percentile: Top 86%
Innovative Microfluidic and Catalytic Techniques Innovation
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