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. This workshop brings together a wide variety of stakeholders including researchers, database providers, publishers, and librarians to map workflow models for preparing and publishing FAIR chemical spectral data and chemical structures. Attendees will consider re-use needs for these data within the chemistry community and other disciplines and formulate value propositions to further engage researchers and other stakeholders. As part of the workflow development, attendees will review existing supporting resources, standards and tools, and identify gaps for further development. The focus will be on designing and implementing what can be accomplished with current resources. Outputs will include documentation for sharing FAIR machine-readable spectral and chemical structure data, and strategies for scaling and sustaining community practice.
Organizers: Leah McEwen and Vincent Scalfani
This workshop is an activity of the Subcommittee on Cheminformatics Data Standards (SCDS)
Date: March 29-30, 2019
Location: Co-located with the American Chemical Society Meeting in Orlando, FL
NSF OAC 2019 Workshop