SFILES 2.0: An extended text-based flowsheet representation

TL;DR

SFILES 2.0 introduces an extended, unambiguous text-based notation for chemical process flowsheets, enabling better data storage, analysis, and sharing, supported by open-source software for conversion between graphs and strings.

Contribution

The paper presents SFILES 2.0 with a complete notation extension and open-source tools, addressing previous limitations and promoting standardized, FAIR-compatible flowsheet data representation.

Findings

Extended notation captures flowsheet configurations unambiguously

Open-source software enables automated conversion between graphs and SFILES 2.0 strings

Facilitates creation of FAIR database for chemical process flowsheets

Abstract

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.