求购:流动化学反应数据。

IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Chimia Pub Date : 2025-06-25 DOI:10.2533/chimia.2025.390
Benjamin J Deadman
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引用次数: 0

摘要

流动反应数据可能对训练未来的反应预测、化学合成计划和实验设计工具的数据集产生巨大影响。本文讨论了为什么我们应该增加流动反应数据的可用性,并提出了开放反应数据库作为这些数据的模式和存储库。讨论了在模式中定义流反应的最佳实践,强调了模式中与流反应特别相关的部分。套筒流过程和瞬态流条件在模式中定义更为复杂,但提供了几种典型场景的选项。论文最后与流动化学社区展开了一场对话,讨论他们更喜欢如何搜索流动反应数据,以及如何存档他们自己的反应数据。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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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来源期刊
Chimia
Chimia 化学-化学综合
CiteScore
1.60
自引率
0.00%
发文量
144
审稿时长
2 months
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.
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