Chalk Stuart, Munday Sam, Kroenlein Ken, McEwen Leah, Mustafa Fatima
The International Union of Pure and Applied Chemistry (IUPAC) has initiated a community project through the WorldFAIR Initiative to develop an online community resource of practical and re-usable training materials that demonstrate how to manage digital data files and content. The overall goal is to get practical tools and tips in the hands of practicing chemists to lower barriers and smooth the adoption of best practices for sharing and re-using FAIR chemical data.
The purpose of this deliverable is to develop a digital web resource that will support various user groups in the chemical sciences and allied fields with training in the FAIR principles and machine-readable chemical data. This “Cookbook” serves as a toolbox of interactive recipes for implementing FAIR at various levels and for various user experience levels, ranging from educators who need demonstration resources for instruction, to students who learn by doing, to practitioners who need a quick orientation on a tool or resource.
This Cookbook is envisioned to serve a variety of users across a wide range of scientific domains and sectors. Commercial, academic, and educational institutions are anticipated to benefit. Researchers and development units, including scientists incorporating machine learning into their research and librarians supporting researchers, would find this resource especially helpful. The Cookbook’s broad applicability will be extremely helpful to journal editors, repository curators, systems and software developers, and anyone else handling chemical data.
This report describes an online cookbook platform that can be readily accessed with broadly available online infrastructure and exemplifies the FAIR principles and best practices in cheminformatics. Developing a sustainable infrastructure that invites practical contributions from chemists, data scientists, educators, and students worldwide enables IUPAC to leverage the collective expertise of the community in best practices for managing and reusing chemical data.
The overarching goal of the WorldFAIR Chemistry Work Package (WP03) is to support the use of chemical data standards in research and curation workflows and to enable downstream data reuse through provision of practical direction and resources. Other deliverables developed under the WorldFAIR Chemistry (WP03) case study include a framework that can be used by policymakers and developers of services and tools to support FAIR reporting of chemical data (D3.1 Digital guidance), and a specification for a shared data model for chemical information exchange (D3.3 Utility Services for Chemistry Standards).
WP03 activities are coordinated through IUPAC, the world authority on chemical nomenclature and terminology that constitute a common global language for communicating chemistry. In the context of the formal IUPAC process for reviewing and adopting consensus standards in chemistry, this work should be regarded as provisional guidance. Complete review and adoption of standards through IUPAC to reach the status of “Recommendation,” which has a specific meaning in the IUPAC lexicon, will occur after WP03 is complete. The IUPAC WorldFAIR project thanks all contributors to the original Cookbook project, listed in Appendix 8.1.
The full report is available on Zenodo.
