SFILES is a text-based notation for chemical process flowsheets. It was originally proposed by d'Anterroches (2006) who was inspired by the text-based SMILES notation for molecules. The text-based format has several advantages compared to flowsheet images regarding the storage format, computational accessibility, and eventually for data analysis and processing. However, the original SFILES version cannot describe essential flowsheet configurations unambiguously, such as the distinction between top and bottom products. Neither is it capable of describing the control structure required for the safe and reliable operation of chemical processes. Also, there is no publicly available software for decoding or encoding chemical process topologies to SFILES. We propose the SFILES 2.0 with a complete description of the extended notation and naming conventions. Additionally, we provide open-source software for the automated conversion between flowsheet graphs and SFILES 2.0 strings. This way, we hope to encourage researchers and engineers to publish their flowsheet topologies as SFILES 2.0 strings. The ultimate goal is to set the standards for creating a FAIR database of chemical process flowsheets, which would be of great value for future data analysis and processing.
翻译:SFILES 是一个基于文本的化学流程表标记。 它最初是由 d'Anterroches (2006年) 提出的, 他受基于文本的分子 SMILES 标记的启发。 基于文本的格式与关于存储格式、计算无障碍性以及最终数据分析和处理的流程表图像相比,有若干优点。 然而, 原始的 SFILES 版本无法清晰地描述基本流程表配置, 例如上层和下层产品的区别。 它也无法描述化学流程流程安全可靠运行所需的控制结构 。 另外, 也没有公开可用的软件用于解码或编码化学流程表到 SFILES 的化学流程表。 我们建议 SFILES 2.0, 并完整描述扩展的标识和命名常规。 此外, 我们为流程表图和 SFILES 2. 0 字符串之间的自动转换提供了开源软件。 我们希望以此鼓励研究人员和工程师以 SFIILES 2. 0 字符串来发布其流程表表表表表。 最终目标是为创建化学流程表数据库设定标准, 它将为未来数据处理和处理的巨大价值 。