Theoretical and Computational Chemistry

Reaction SPL - extension of a public document markup standard to chemical reactions

Authors

Abstract

There are numerous formats and data models for describing reaction-related data. However, each offers only a limited coverage of the multitude of information that can be of interest to a broad user base in the context of chemical reactions. Structured Product Labeling (SPL) is a robust yet fairly light public XML document standard. It uses a highly generic but usefully refinable data schema, which is, like a language, highly expressive. We are therefore presenting an extension of SPL to chemical reactions (“Reaction SPL”). This extension is designed to support chemical manufacturing processes, which include as a minimum the chemical reaction and the procedures and conditions to run it. We provide an overview of the SPL reaction specification structures followed by some examples of documents with reaction data: predicted single-step reactions, a two-step synthesis, an enzymatic reaction, an example how to represent a reaction center, a patent, and a fully annotated reaction with by-products. Special attention is given to a mechanism for atom-atom mapping of reactions as well as to the possibility to integrate Reaction SPL with laboratory automation equipment, in particular automated synthesis devices.

Content

Thumbnail image of Reaction SPL - 2021-10-22 ChRx.pdf

Supplementary material

Thumbnail image of SI_Reaction-SPL.zip
Supplementary material ZIP file
Supplementary material ZIP file with numerous supporting files mentioned in the publication