Abstract
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 chemi‑ cal 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.
Document Type
Article
Publication Date
5-14-2024
Digital Object Identifier (DOI)
https://doi.org/10.6084/m9.figshare.7150964
Funding Information
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 Commis‑ sion’s 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.
Repository Citation
Moseley, Hunter N. B.; Rocca-Serra, Philippe; Salek, Reza M.; Arita, Masanori; and Schymanski, Emma L., "InChI isotopologue and isotopomer specifications" (2024). Markey Cancer Center Faculty Publications. 190.
https://uknowledge.uky.edu/markey_facpub/190
Included in
Computational Chemistry Commons, Graphics and Human Computer Interfaces Commons, Oncology Commons
Notes/Citation Information
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