The following worksheet and key is designed for organic chemistry students and can download and modified as needed. Learning Objectives: Isotopomers and isotopologues are analogous molecules that differ by isotope composition and/or position within a molecule. Isotopomers have known isotopic position, while isotopologues have unknown isotopic position with a molecule. […]
InChI Tag: Isotopologues
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Why is Isotopic Labeling Useful in Metabolomics? 2019-06-24 Metabolomics Workshop Introduction Slide Show
Isotope Enumerator Web GUI isoenum-webgui provides Flask-based web user interface that uses isoenum package to generate accurate InChI (International Chemical Identifier) for NMR metabolite features based on standard NMR experimental descriptions (currently 1D-1H and 1D-CHSQC) in order to improve data reusability of metabolomics data Andrey Smelter, Hunter N.B. Moseley Revision isoenum […]
Figshare repository of the InChI Isotopologue and Isotopomer Development Team lead by Hunter Moseley. Provides some definitions that could be of value to educators who wish to expound upon the nuances of isotopologues and isotopomers.
Isotopic (iso) enumerator (enum) – enumerates isotopically resolved InChI (International Chemical Identifier) for metabolites. The isoenum Python package provides command-line interface that allows you to enumerate the possible isotopically-resolved InChI from one of the Chemical Table file (CTfile) formats (i.e. molfile, SDfile) used to describe chemical molecules and reactions as […]