Department of Inorganic Chemistry, Technische Universität Dresden, Bergstrasse 66, 01062 Dresden, Germany.
Langmuir. 2021 Apr 13;37(14):4222-4226. doi: 10.1021/acs.langmuir.1c00122. Epub 2021 Apr 2.
New advanced adsorbents are a crucial driver for the development of energy and environmental applications. Tremendous potential is provided by machine learning and data mining techniques, as these approaches can identify the most appropriate adsorbent for a particular application. However, the current scientific reporting of adsorption isotherms in graphs and figures is not adequate to reproduce original experimentally measured data. This report proposes the specification of a new standard adsorption information file (AIF) inspired by the ubiquitous crystallographic information file (CIF) and based on the self-defining text archive and retrieval (STAR) procedure, also used to represent biological nuclear magnetic resonance experiments (NMR-STAR). The AIF is a flexible and easily extended free-format archive file that is readily human and machine readable and is simple to edit using a basic text editor or parse for database curation. This format represents the first steps toward an open adsorption data format as a basis for a decentralized adsorption data library. An open format facilitates the electronic transmission of adsorption data between laboratories, journals, and larger databases, which is key in the effort to increase open science in the field of porous materials in the future.
新型先进吸附剂是推动能源和环境应用发展的关键因素。机器学习和数据挖掘技术提供了巨大的潜力，因为这些方法可以为特定应用识别最合适的吸附剂。然而，目前在图表和图像中报告吸附等温线的科学方式并不足以重现原始实验测量数据。本报告提出了一种新的标准吸附信息文件（AIF）的规范，该规范受到无处不在的晶体学信息文件（CIF）的启发，并基于自我定义的文本存档和检索（STAR）过程，该过程也用于表示生物核磁共振实验（NMR-STAR）。AIF 是一个灵活且易于扩展的自由格式归档文件，易于人类和机器读取，并且使用基本的文本编辑器编辑或解析数据库管理也很简单。这种格式代表了朝着开放吸附数据格式迈出的第一步，作为分散式吸附数据库的基础。开放格式便于实验室、期刊和更大的数据库之间电子传输吸附数据，这是未来在多孔材料领域增加开放科学努力的关键。
