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LiChenPU / NetID

A global network optimization approach for untargeted LC-MS metabolomics data annotation and metabolite discovery
GNU General Public License v3.0
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A question about the NetID output #10

Open alienzj opened 2 years ago

alienzj commented 2 years ago

Hi, @LiChenPU

How to get HMDB ID in NetID_output file ?

I try to match it using formula, but failed. First of all, the column of HMDB formula is redundant. Second, even in match, the column of annotation and the column of HMDB iupac_name may not correspond to each other.

zty12 commented 2 years ago

Hi, @alienzj About your questions, I think formulas in NetID_output file can be divided into two categories, one can be matched in the HMDB, the other is predicted, and due to the existence of isomers, the same formula may match multiple HMDB IDs. Annotation may be one of the matched HMDB iupac_name, some times may show inconsistencies, for example, palmitic acid and hexadecanoic acid are the same substance, but the annotation and iupac_name show inconsistencies.

alienzj commented 2 years ago

So how to match the specific HMDB accession according to the result of NetID ?