IUPAC Project 2019-031-1-024, <i>Development of a Standard for FAIR Data Management of Spectroscopic Data </i>focuses on the development of a standardized method of constructing and describing a collection of spectroscopic data and its associated metadata relating to chemical samples, structures, spectroscopic datasets, and structure-spectra analyses. With the goal of automating the process of creation of such a collection as much as possible, we introduce the concept of an "IUPAC FAIRSpec-ready aggregation" -- a set of digital objects that can be created either manually by a researcher or automatically by an electronic laboratory notebook (ELN) or laboratory instrument management system (LIMS) and that can be used as a starting point for the creation of an "IUPAC FAIRSpec Collection" and its associated "IUPAC FAIRSpec Finding Aid." In this presentation, we will introduce a set of proposed guidelines for the creation of such an aggregation, emphasizing the importance of the clear association of "compounds" with unambiguous structures and structures with spectra. Prototypical tools will be demonstrated that could help originators validate structural representations and visualize the resultant IUPAC FAIRSpec Collection in numerous ways at all stages in the process -- from laboratory collection and review of data through publication and beyond, including repository deposition and data reuse.

IUPAC FAIRSpec-ready aggregations: Recommendations for researchers, authors, and publishers

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