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Pure and Applied Chemistry Volume 94, Issue 6
Frontmatter
August 4, 2022 Page range: i-iii
Cheminformatics: data and standards – a special topic issue
Editorial
Cheminformatics: data and standards a Pure and Applied Chemistry special issue 601
<https://doi.org/10.1515/pac-2022-2019>
Vincent F. Scalfani
Invited Papers
Philip Strömert, Johannes Hunold, André Castro, Steffen Neumann and Oliver Koepler
Ontologies4Chem: the landscape of ontologies in chemistry 605
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
IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles 623
Jeffrey M. Ting and Corinne E. Lipscomb
Launching a materials informatics initiative for industrial applications in materials science, chemistry, and engineering 637
Jonathan M. Goodman, Gerd Blanke and Hans Kraut
Analysing a billion reactions with the RInChI 643
Gunther Schadow, Yulia V. Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt, Alexander G. Godfrey and Marc C. Nicklaus
Reaction SPL – extension of a public document markup standard to chemical reactions 657
Christopher J. Swain, Jeremy G. Frey and Jonathan M. Goodman
RSC CICAG Open Chemical Science meeting: integrating chemical data from two symposia and a series of workshops 677
Jarosław Tomczak, Elena Herzog, Markus Fischer, Juergen Swienty-Busch, Frederik van den Broek, Gabrielle Whittick, Michael Kappler, Brian Jones and Gerd Blanke
UDM (Unified Data Model) for chemical reactions – past, present and future 687
Antony N. Davies, Robert M. Hanson, Peter Lampen and Robert J. Lancashire
An overview of the JCAMP-DX format 705
David Rauh, Claudia Blankenburg, Tillmann G. Fischer, Nicole Jung, Stefan Kuhn, Ulrich Schatzschneider, Tobias Schulze and Steffen Neumann
Data format standards in analytical chemistry 725
Michael A. Kappler, Christopher T. Lowden and J. Chris Culberson
BioChemUDM: a unified data model for compounds and assays 737
> https://www.degruyter.com/PAC ; keyword: Cheminformatics