Added example file with smiles and formula taken from the referenced Zenodo ID - doesn't have a USI though.
regarding the SMILES - if they should denote the actual molecule of the peak with extract structure (position of lost hydrogen) it is impossible (as Tytus mentioned - the extract structure is not known), but we can denote the structure in general and add the information about the loss, similar as the peptide annotations. I think this would be a good solution to this.
Added example file with smiles and formula taken from the referenced Zenodo ID - doesn't have a USI though.
regarding the SMILES - if they should denote the actual molecule of the peak with extract structure (position of lost hydrogen) it is impossible (as Tytus mentioned - the extract structure is not known), but we can denote the structure in general and add the information about the loss, similar as the peptide annotations. I think this would be a good solution to this.