IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSPEC) – guiding principles

Antony N. Davies, Robert Hanson, Damian Jeannerat, Mark Archibald, Ian Bruno, Stuart Chalk, Robert J. Lancashire, Jeffrey Lang, Henry Rzepa

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Abstract

A set of guiding principles for the development of a standard for FAIR management of spectroscopic data are outlined and discussed. The principles form the basis for future recommendations of IUPAC Project 2019-031-1-024 specifying a detailed data model and metadata schema for describing the contents of an “IUPAC FAIRData Collection” and the organization of digital objects within that collection. Foremost among the recommendations will be a specification for an “IUPAC FAIRData Finding Aid” that describes the collection in such a way as to optimize the findability, accessibility, interoperability, and reusability of its contents. Results of an analysis of data provided by an American Chemical Society Publications pilot study are discussed in relation to potential workflows that might be used in implementing the “IUPAC FAIRSpec” standard based on these principles.
Original languageEnglish
Pages (from-to)623-636
Number of pages14
JournalPure and Applied Chemistry
Volume94
Issue number6
DOIs
Publication statusPublished - 21 Apr 2022

Keywords

  • General Chemical Engineering
  • General Chemistry

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