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

Robert M. Hanson; Damien Jeannerat; Mark Archibald; Ian J. Bruno; Stuart J. Chalk; Antony N. Davies; Robert J. Lancashire; Jeffrey Lang; Henry S. Rzepa

doi:10.1515/pac-2021-2009

Published by De Gruyter April 21, 2022

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

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

From the journal Pure and Applied Chemistry

https://doi.org/10.1515/pac-2021-2009

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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.

Keywords: Cheminformatics; data management; FAIR data; FAIR data management; FAIR principles; spectroscopic data; spectroscopy; standards

Article note:

A collection of invited papers on Cheminformatics: Data and Standards.

Corresponding author: Robert M. Hanson, Department of Chemistry, St Olaf College, Northfield, MN, USA, e-mail: hansonr@stolaf.edu

Acknowledgments

RMH thanks St. Olaf College students Kha Trinh and Lecheng Lyu for their assistance obtaining and unpacking the ACS pilot datasets early on in the development of our workflow prototype. This project is supported by IUPAC, Project 2019-031-1-024.

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Published Online: 2022-04-21

Published in Print: 2022-06-27

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