Much of the science reported in the field of chemistry is based on, or backed by, spectroscopic data and analysis. Synthetic organic chemists, natural product chemists, and many others publish their work along with accompanying details relating to experimental procedures using a proof of structure in the form of NMR, IR, and MS spectra and analysis. Graduate students similarly present their theses with extensive supporting information. Although a widely adopted IUPAC standard for storage and retrieval of spectroscopic data (JCAMP-DX) has been available for many years, to date there has been no standard way to find that data or to describe a correlation of that data with chemical structure. The objective of the IUPAC Project Development of a Standard for FAIR Data Management of Spectroscopic Data is to develop standards for the production and dissemination of digital data objects that contain enough spectral data and metadata that they can be (a) findable through either human or machine-automated searches on the web, (b) available through standard interfaces, (c) interoperable and transferable among systems, and (d) readable and reusable over time, for both humans and machines. In this presentation, we will present progress toward these goals, including proposals for standards that allow for extraction of key metadata from spectroscopic data, metadata for spectral analysis -- relating chemical structure and its corresponding spectral signals, and, especially, metadata for collections of related data (for example, all the spectroscopic data for a thesis or publication). The presentation will draw the connection between the field of digital archival science and the task at hand, emphasizing the importance of accepting data in a wide range of formats, quality, and completeness. We will discuss the critical components required for FAIR management of spectroscopy collections, together with an illustration of how searches of standardized spectral analysis metadata, which has been globally registered, aggregated and indexed, might act as a finding and accessing tool. Finally, we will present our thoughts relative to how a new culture of spectroscopic data sharing can be achieved based on the proposed IUPAC standards.

Progress toward developing an IUPAC FAIR standard for spectroscopic data description and management

ACS Spring Meeting 2021

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