Assign reference compounds #48 #55
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StroemPhi
approved these changes
Feb 17, 2025
add more compounds to import from CHEBI
accidentally checked in 2fe119c
more fine-grained NMR related roles into ChEBI
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In this PR chemical shift reference compounds were manually assigned to their corresponding IUPAC grouping classes, which are children of "chemical shift reference compound".
For this, missing compounds were also imported from ChEBI. The subsumption of these compounds under the "chemical shift reference compound" class was done via inferencing using
robot reasonwith the ELK reasoner in the nmrCV-edit.owl.