Chemical annotation; InChI; International chemical identifier; Isotope-resolved; Isotopologue; Isotopomer; Computer Science Applications; Physical and Theoretical Chemistry; Computer Graphics and Computer-Aided Design; Library and Information Sciences
Abstract :
[en] This work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically-resolved chemical entities at varying levels of ambiguity in isotope location. This extension includes an improved interpretation of the current isotopic layer within the InChI standard and a new isotopologue layer specification for representing chemical intensities with ambiguous isotope localization. Both improvements support the unique isotopically-resolved chemical identification of features detected and measured in analytical instrumentation, specifically nuclear magnetic resonance and mass spectrometry. SCIENTIFIC CONTRIBUTION: This new extension to the InChI standard would enable improved annotation of analytical datasets characterizing chemical entities, supporting the FAIR (Findable, Accessible, Interoperable, and Reusable) guiding principles of data stewardship for chemical datasets, ultimately promoting Open Science in chemistry.
Disciplines :
Chemistry
Author, co-author :
Moseley, Hunter N B; Department of Molecular & Cellular Biochemistry, University of Kentucky, Lexington, KY, USA. hunter.moseley@uky.edu
Rocca-Serra, Philippe; Department of Engineering Science, University of Oxford E-Research Centre, University of Oxford, Oxford, OX1 3QG, UK
Salek, Reza M; BiotechVision, Cambridge, UK
Arita, Masanori; Bioinformation and DDBJ Center, National Institute of Genetics, Mishima, Shizuoka, 411-8540, Japan
SCHYMANSKI, Emma ; University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) > Environmental Cheminformatics
National Science Foundation European Commission Ministry of Education, Culture, Sports, Science and Technology Fonds National de la Recherche Luxembourg
Funding text :
This work has been supported by the National Science Foundation [NSF 2020026 to HNBM]. NSF had no role nor influence on this work. PRS and RS were supported by the PhenoMeNal project, funded by European Commission\u2019s Horizon2020 programme, grant agreement number 654241. MS was supported by NBDC Togo Project, funded by MEXT, Japan. ELS acknowledges funding support from the Luxembourg National Research Fund (FNR) for project A18/BM/12341006.
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