WANTED: Flow Chemistry Reaction Data

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.