We will present a preliminary metadata and data model for the specification currently under development in IUPAC Project 2019-031-1-024, Development of a Standard for FAIR Data Management of Spectroscopic Data (https://iupac.org/project/2019-031-1-024). The model describes the essential Data Objects that constitute an "IUPAC FAIRSpec Collection” and their relationships. The metadata model describes information in relation to five discrete areas: spectral data, chemical structure and identifier, spectral analysis, sample, and finding aid. A discussion of the model relative to different use cases will be presented, and an example implementation will be shown.

IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) - preliminary (meta)data model

ACS Spring 2022

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