Abstract
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 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.
Original language | English |
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Article number | 54 |
Journal | Journal of Cheminformatics |
Volume | 16 |
Issue number | 1 |
DOIs | |
State | Published - Dec 2024 |
Bibliographical note
Publisher Copyright:© The Author(s) 2024.
Keywords
- Chemical annotation
- InChI
- International chemical identifier
- Isotope-resolved
- Isotopologue
- Isotopomer
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry
- Computer Graphics and Computer-Aided Design
- Library and Information Sciences