{"title":"求购:流动化学反应数据。","authors":"Benjamin J Deadman","doi":"10.2533/chimia.2025.390","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":9957,"journal":{"name":"Chimia","volume":"79 6","pages":"390-395"},"PeriodicalIF":1.1000,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"WANTED: Flow Chemistry Reaction Data.\",\"authors\":\"Benjamin J Deadman\",\"doi\":\"10.2533/chimia.2025.390\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>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.</p>\",\"PeriodicalId\":9957,\"journal\":{\"name\":\"Chimia\",\"volume\":\"79 6\",\"pages\":\"390-395\"},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2025-06-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chimia\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.2533/chimia.2025.390\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chimia","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.2533/chimia.2025.390","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
期刊介绍:
CHIMIA, a scientific journal for chemistry in the broadest sense covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.