Cheminformatics: data and standards a PAC special issue

In 2021, a call was released for developing a special issue of Pure and Applied Chemistry on cheminformatics and with the aim of discussing cheminformatics standards and future needs. The proposed topics for the issue were as follows:

  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 interoper-ability and metadata considerations.
  4. Cheminformatics datasets useful for teaching and/or validation.
  5. Standardization needs related to infrastructure (e.g., repositories), cheminformatics toolkits, or da-ta sharing.
  6. Conference, symposia, or workshop based outcomes related to cheminformatics standardization.

The recently released June 2022 issue of PAC includes manuscripts organized around four main themes: education, file formats, spectroscopic data, and other applications.

The first theme is education with a contributed article on experiences with the Royal Society of Chemistry Chemical Information and Computer Applications interest Group’s open source chemical data and cheminformatics virtual workshops (Swain), and another contributed article with a detailed account of experiences related to launching a materials informatics program (Lipscomb). The second theme is cheminformatics file formats and use cases. This includes an article on a proposed data model for compounds and assays (Kappler), an article describing a big data use case with RInChI (reaction InChI) (Blanke), and an article on the Reaction Structured Product Labeling format and associated use-cases (Nicklaus). The third theme is spectroscopic data and includes an article with an overview of the JCAMP-DX file format (Davies), and another article describing a proposed IUPAC specification for the FAIR management and sharing of spectroscopic data (Hanson). And the fourth theme was surveying the landscape, including an article reviewing chemical ontologies (Koepler) and a review of analytical data standards (Rauh).

It is expected that there will be many more contributions and themes that emerge with new submissions. As more machine-readable chemical data is continuing to be shared, standardization efforts will become even more important; the Subcommittee on Cheminformatics Data Standards (SCDS) that reconceived this project, hopes that the articles collected within this rolling special issue can serve as a starting point toward identifying key chapters for a Cheminformatics Color Book, as well as identifying new IUPAC projects that are needed to advance cheminformatics standardization efforts.

Read full Preface by Vincent F. Scalfani, Pure Appl. Chem., vol. 94, no. 6, 2022, pp. 601-603.


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