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

20 January 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


document markup
semantic format
Structured Product Labeling (SPL)
reaction center
atom-atom mapping
automated synthesis

Supplementary materials

Supplementary material ZIP file
Supplementary material ZIP file with numerous supporting files mentioned in the publication


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.