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

doi:10.1515/pac-2021-2009

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

Sustainable Environment Research Centre

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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 language	English
Pages (from-to)	623-636
Number of pages	14
Journal	Pure and Applied Chemistry
Volume	94
Issue number	6
DOIs	https://doi.org/10.1515/pac-2021-2009
Publication status	Published - 21 Apr 2022

Keywords

General Chemical Engineering
General Chemistry

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Cite this

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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.",

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AU - Davies, Antony N.

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AU - Archibald, Mark

AU - Bruno, Ian

AU - Chalk, Stuart

AU - Lancashire, Robert J.

AU - Lang, Jeffrey

AU - Rzepa, Henry

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KW - General Chemical Engineering

KW - General Chemistry

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

Abstract

Keywords

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