I am not sure this is the correct place to post this issue. Let me know if it should be shared elsewhere.
When running a FBMN workflow the library id do not necessarily returns SMILES associated to the spectral match.
E.g. https://gnps2.org/result?task=b947d7e448bf4954b6cb0eef4076fe8c&viewname=librarymatches&resultdisplay_type=task
Here feature 41 is matched to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine https://metabolomics-usi.gnps2.org/dashinterface/?usi1=mzspec:GNPS2:TASK-b947d7e448bf4954b6cb0eef4076fe8c-nf_output/clustering/spectra_reformatted.mgf:scan:41&usi2=mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136226
The original spectral library entry for the reference compound does have a SMILES associated see https://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136226
Why is this SMILES not associated to the spectral matching results file ?
In this case :
CCMSLIB00003136226 41 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.958908 56054.1 0 2.46594 9 0.00183105 742.539 -1 temp/spectra_filtered.mgf41 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Charles Ansong Data deposited by alchemistmatt M-H 742.537 0.0 1 7266537 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 742.537 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136226
I am not sure this is the correct place to post this issue. Let me know if it should be shared elsewhere.
When running a FBMN workflow the library id do not necessarily returns SMILES associated to the spectral match.
E.g. https://gnps2.org/result?task=b947d7e448bf4954b6cb0eef4076fe8c&viewname=librarymatches&resultdisplay_type=task
Here feature 41 is matched to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine https://metabolomics-usi.gnps2.org/dashinterface/?usi1=mzspec:GNPS2:TASK-b947d7e448bf4954b6cb0eef4076fe8c-nf_output/clustering/spectra_reformatted.mgf:scan:41&usi2=mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136226
The original spectral library entry for the reference compound does have a SMILES associated see https://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136226
Why is this SMILES not associated to the spectral matching results file ?
In this case :
CCMSLIB00003136226 41 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.958908 56054.1 0 2.46594 9 0.00183105 742.539 -1 temp/spectra_filtered.mgf41 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Charles Ansong Data deposited by alchemistmatt M-H 742.537 0.0 1 7266537 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 742.537 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136226