we as NFDI4Chem has been working on curating NMR calibration compounds in nmrCV which lead us to find some errors there, mainly confusing the two concepts "calibration compound" and "reference compound, the peak shift is 0". As some of the definitions and entries were added to CHEBI referencing nmrCV, here you can find all the needed corrections and enhancements:
Old definition included "data pre-processing" which isn't always true.
[ ] Remove role reference compound from the following list. Some came from nmrCV and some were added by CHEBI team. However, this list is in actuality a collection of solvents, calibration compounds, and others, not references. While all reference compounds can be found in IUPAC recommendations 1, 2:
Dear ChEBI team,
we as NFDI4Chem has been working on curating NMR calibration compounds in nmrCV which lead us to find some errors there, mainly confusing the two concepts "calibration compound" and "reference compound, the peak shift is 0". As some of the definitions and entries were added to CHEBI referencing nmrCV, here you can find all the needed corrections and enhancements:
[ ] CHEBI:228364 - NMR chemical shift reference compound definition: A compound that produces the peak used as reference frequency in the δ chemical shift scale.
[ ] Remove role reference compound from the following list. Some came from nmrCV and some were added by CHEBI team. However, this list is in actuality a collection of solvents, calibration compounds, and others, not references. While all reference compounds can be found in IUPAC recommendations 1, 2:
[ ] CHEBI:47032 - 1,4-dioxane
[ ] CHEBI:85365 - deuterated chloroform
[ ] CHEBI:85363 - sodium 3-(trimethylsilyl)propionate
[ ] CHEBI:55317 - tetramethylammonium bromide
[ ] CHEBI:34856 - morpholine
[ ] CHEBI:85364 - ammonium bromide
[ ] CHEBI:16227 - pyridine
[ ] CHEBI:63005 - sodium nitrate
[ ] CHEBI:55317 - tetramethylammonium bromide
[ ] CHEBI:228806 - 2,2-Dimethyl-2-silapentane-5-sulfonate
[ ] CHEBI:38472 - acetonitrile
[ ] CHEBI:32954 - sodium acetate
[ ] CHEBI:85486 - 3-(trimethylsilyl)propionate
[ ] CHEBI:183318 - triphenylphosphine
[ ] CHEBI:36601 - triphenylphosphane oxide
The rest I believe came from CHEBI team for 19F, while the only reference there is CCl3F (IUPAC), so they need to be removed too.
Our apologies if you are using a different source to assign the references other than IUPAC, then part of this issue will be invalid. Thanks a lot.