Hunter N. B. Moseley, Philippe Rocca‑Serra, Reza M. Salek, Masanori Arita, Emma L. Schymanski
Moseley, H.N.B., Rocca-Serra, P., Salek, R.M. et al. InChI isotopologue and isotopomer specifications. J Cheminform 16, 54 (2024)
Development, InChI Extension Published: (May/2024)
DOI: https://doi.org/10.1186/s13321-024-00847-8
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.