PAC Cheminformatics Special Issue

Pure and Applied Chemistry Special Issue – CALL FOR PAPERS
Cheminformatics: Data and Standards.

IUPAC has long helped advance cheminformatics and chemical data standards. Examples include the development of the InChI chemical identifier and the JCAMP-DX family of spectroscopic data formats. These formats continue to evolve based on current needs of the community, and new cheminformatics standards initiatives are launching within IUPAC and related organizations, which seek to address gaps in, for example, chemical file formats, chemical metadata standards, and machine-readable data sharing. Cheminformatics standards advance research and teaching, and also facilitate the implementation of chemical processes.

This special issue seeks to continue the conversation around cheminformatics standards development, with the aim to review current standards available, as well as discuss future needed standards. Clearly identifying our current successes and limitations in cheminformatics standards will serve to inform the community and help coordinate further standards development.

Example topics appropriate for this Cheminformatics: Data and Standards special issue may include:

1. Cheminformatics standards use-cases and workflows across disciplines.
2. Discussions around how cheminformatics standards advance research and teaching.
3. Perspectives related to current cheminformatics standards and future needs, for example interoperability and metadata considerations.
4. Cheminformatics datasets useful for teaching and/or validation.
5. Standardization needs related to infrastructure (e.g., repositories), cheminformatics toolkits, or data sharing.
6. Conference, symposia, or workshop based outcomes related to cheminformatics standardization.

If you are interested in contributing to this Special Issue, please send a provisional title, together with the name and email address of the submitting author to Vincent Scalfani [email protected].

Guest Editors:
Vincent Scalfani, University of Alabama
Jonathan Goodman, University of Cambridge
Ian Bruno, Cambridge Crystallographic Data Centre

Please see the Pure and Applied Chemistry Author Guidelines for specific manuscript preparation information at Note that typically articles in Pure and Applied Chemistry occupy 6-12 journal pages, however, we will also consider shorter discussions appropriate to the special issue. Manuscripts are due by September 30.


(Announcement published in Chem Int July 2021, p.30)

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