Spectral data and chemical structures are most often published as static figures embedded within publisher formatted documents (e.g. PDF). This practice has greatly limited both reuse and discovery of chemical data. The chemical community has recognized this limitation and, as a result, there is wide interest in enhanced sharing of spectral data and chemical structures in the form of machine-readable files. However, there is a lack of guidance for authors specifying how to create, describe, and package machine-readable chemical data alongside publication submissions. The NSF funded a workshop to bring together a wide variety of stakeholders in the chemistry community, including researchers, database providers, publishers, and librarians to map workflow models for preparing and publishing FAIR chemical spectral data and chemical structures. Workshop goals focused on formulating strategies based on what can be accomplished with current resources. Breakout discussions included proposed pilot workflows. metadata, value propositions for stakeholders, and community support and engagement. A full written report will be available in fall 2019 and will include summaries of the breakout discussion outcomes and use cases/value propositions to further engage the research community and other stakeholders.

Publishing FAIR spectral data and chemical structures: Report from the NSF workshop in Orlando

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.