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.

大量数据是在化学实验室中生成的——几乎所有仪器都以数字形式记录数据，但也有相当一部分是非数字形式的，并且以人类及其计算代理都无法访问的方式报告。化学研究仍然主要以纸质实验室笔记本为中心，数据的发布通常是事后才想到的，而不是过程中不可或缺的一部分。在这里，我们认为化学的模块化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好处。过去几年，在开发旨在解决数据管理问题的电子实验室笔记本等技术方面取得了很大进展。这将有助于使化学数据可重复使用，但这只是一步。