Project Details Graphical Representation Standards for Chemical Reaction Diagrams

Project No.:
2012-033-1-800
Start Date:
01 September 2012
End Date:
05 December 2014
Division Name:
Chemical Nomenclature and Structure Representation
Division No.:
800

Objective

This project is a the continuation of project 2003-045-3-800; it is

  • to extend IUPAC’s leadership in the development of standard nomenclature and terminology in chemistry and for guidelines in the representation of graphical chemical structures into the domain of chemical reaction diagrams.
  • to provide a single, comprehensive set of guidelines for creating chemical reaction diagrams in printed and in electronic media.
  • to enable IUPAC to serve as the principal, authoritative source for guidelines on the representation of chemical reactions.
  • to complement the work of the IUPAC InChI reactions project 2009-043-2-800

Description

Although some existing IUPAC nomenclature recommendations already discuss some aspects of chemical reaction diagrams, they do so only tangentially. Even if they were to be collected in one location, these existing recommendations on chemical reaction diagrams are incomplete, and do not discuss many basic issues. As a result, many organizations have formulated their own guidelines for creating chemical reaction diagrams; however, none of those guidelines is comprehensive. Provision of a single, comprehensive set of guidelines for creating chemical reaction diagrams would be a significant benefit to the chemistry community.

The proposed project has begun informally with a “scoping exercise” in which some members of the chemistry community were invited to discuss those aspects of creating chemical reaction diagrams which are amenable to standardization through IUPAC recommendations. The participants in the scoping exercise also identified several areas that are likely to be contentious or otherwise were incompletely specified; those areas will receive specific attention during the course of the project and are likely to be postponed to a later phase.

With the ever-increasing importance of electronic publication, this project will consider issues related to the production of chemical reaction diagrams both in printed and in electronic media. Where possible, every effort will be made to ensure identical recommendations in all media. The recommendations for the production of chemical reaction diagrams will aid in the correct recognition of reaction information by the IUPAC International Chemical Identifier (InChI) algorithm.

In some cases, the current state of chemistry software may preclude the use of the most-preferred styles for chemical reaction diagrams. When necessary, this project will also provide practical advice for the production of electronic chemical reaction diagrams according to the current state of the art of chemistry software. It is likely that this project will also produce a set of recommendations for enhancements that chemistry software developers may undertake to improve that state of the art.

Progress

This project was discontinued in Dec  2014. A new project revisiting some of the earlier objectives has been initiated in Dec 2017; see project 2017-036-2-800

Last update 28 Dec 2017