Closed StroemPhi closed 5 months ago
So far, nmrCV is only a taxonomy including only is_a relationship. However, has_role that comes from CHEBI makes more sense when it comes to the imported solvents and references here.
Regarding the NMR solvent, I propose the following, which I do in the CHEBI import branch
NMR solvent
to NMR solvent role
as it is defined as a role and not the material entity that bears this role --> done in 4c6f9bff707a55c41fc827706efc115007d9a733. Consider adding a comment which explains this label change.sh run.sh robot reason --reasoner ELK -i nmrcv-edit.owl --exclude-duplicate-axioms true --exclude-tautologies structural --annotate-inferred-axioms True convert -f ofn -o nmrcv-edit.owl
. This will be done automatically upon building the actual release files, but must be done manually, if we want to see this also in the edit file. --> done in dbde30f1d3f7b0a5808476389f0118d2157b5a36CHEBI:38589 (hexafluorobenzene) 'has role' some 'NMR solvent role'
as this is currently not asserted in CHEBI --> done in 28df8f441be19460f06723501e5387f0fff2a3c3 & 79e9d84c039d0168d02f1ce8b0cb39c50141cf50CHEBI:38589 (hexafluorobenzene) 'has role' some 'NMR solvent'
upstream in CHEBI, so we can drop this axiom from our edit file in the future --> will be done by @NRayya Regarding Chemical shift reference compound, I propose the following, which I do in the CHEBI import branch:
'molecular entity' and ('has role' some 'NMR chemical shift reference compound') SubClassOf 'chemical shift standard'
, which is needed to infer CHEBI entities that are chemical shift reference compounds (defining new parent role for calibration compound would be also possible, but probably harder to get into CHEBI ) --> done in 90c24b67e556bf18bfce2e0b621392860be6b9eash run.sh robot reason --reasoner ELK -i nmrcv-edit.owl --exclude-duplicate-axioms true --exclude-tautologies structural --annotate-inferred-axioms True convert -f ofn -o nmrcv-edit.owl
. This will be done automatically upon building the actual release files, but must be done manually, if we want to see this also in the edit file. --> done in e8292793cecdc93019a3757c53c8479313937e6fI requested the addition of NMR solvent role to hexafluorobenzene https://github.com/ebi-chebi/ChEBI/issues/4487
We need to add these NMR solvents: https://www.ebi.ac.uk/chebi/chebiOntology.do?chebiId=CHEBI:197449&treeView=true#vizualisation and these chemicla shif refernece compounds https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:228364 from CHEBI