HMDB 65k positive mode CID MS/MS

[tobigithub]

Hi,
can you predict those please?
HMDB 65k metabolites in positive [M+H]+ mode.
Thank you!

HMDB-65k-positive.csv

[NTuan-Nguyen]

Hello,

The generated spectra is available at:
https://zenodo.org/records/13772810

[tobigithub]

@NTuan-Nguyen @barupal Thank you!!

[tobigithub]

Actually only 4064 unique InChIKeys in input file.

[barupal]

Too many duplicate entries in the original csv file. It should be only ~4000 rows -
HMDB-65k-positive (1).csv

@NTuan-Nguyen , please remove duplicates rows and re-create the MSP file.

[tobigithub]

Actually the order might be important or the names, but in terms of computational efficiency the duplicates (by full INCHIKEY) could be an issue. For small data sets maybe this is not a problem, but for very large ones (millions of compounds) this could be an issue.