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sirius-ms / sirius

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
GNU Affero General Public License v3.0
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Why are some structures missing in the "compound_identifications.tsv" table compared to the "formula_identifications.tsv" table? #122

Open peijiying opened 1 year ago

peijiying commented 1 year ago

In the "formula_identifications.tsv" table, molecular formulas are predicted for a total of 5049 compounds. However, only 3319 of these compounds have corresponding structures listed in the "compound_identifications.tsv" table.

For the remaining 1730 compounds that lack structures in the "compound_identifications.tsv" table, you can still access structural information for some of them through the Sirius GUI interface. Additionally, there is a possibility that structures for some of these compounds are available in the "structure_candidates.tsv" file, which can be found within the respective compound level's folder. So what is wrong? It is confused. Thank you for the answer.

mfleisch commented 1 year ago

Hey, can you please provide some data provide a description how to produce the results.