Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), Sion, Switzerland.
Institut des Sciences et Ingénierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Nat Chem. 2022 Apr;14(4):365-376. doi: 10.1038/s41557-022-00910-7. Epub 2022 Apr 4.
Large amounts of data are generated in chemistry labs-nearly all instruments record data in a digital form, yet a considerable proportion is also captured non-digitally and reported in ways non-accessible to both humans and their computational agents. Chemical research is still largely centred around paper-based lab notebooks, and the publication of data is often more an afterthought than an integral part of the process. Here we argue that a modular open-science platform for chemistry would be beneficial not only for data-mining studies but also, well beyond that, for the entire chemistry community. Much progress has been made over the past few years in developing technologies such as electronic lab notebooks that aim to address data-management concerns. This will help make chemical data reusable, however it is only one step. We highlight the importance of centring open-science initiatives around open, machine-actionable data and emphasize that most of the required technologies already exist-we only need to connect, polish and embrace them.
大量的数据在化学实验室中产生——几乎所有的仪器都以数字形式记录数据，但相当一部分数据也是以非数字形式捕获的，并且以人类和他们的计算代理都无法访问的方式报告。化学研究仍然主要集中在基于纸张的实验室笔记本上，数据的发布通常更多是事后的想法，而不是过程的一个组成部分。在这里，我们认为，一个模块化的化学开放科学平台不仅对数据挖掘研究有益，而且对整个化学界也有益。在过去几年中，开发电子实验室笔记本等旨在解决数据管理问题的技术方面已经取得了很大进展。这将有助于使化学数据可重复使用，然而这只是其中的一步。我们强调围绕开放、可机器操作的数据开展开放科学计划的重要性，并强调大多数所需的技术已经存在——我们只需要连接、完善和采用它们。
