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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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Question of `molecularFormula` and `precursorFormula` #150

Open JosieHong opened 3 months ago

JosieHong commented 3 months ago

Good day, I recently tried using SIRIUS 5.8.6 for Linux (64-bit), and I noticed that for all the results, the molecularFormula and precursorFormula values were identical. Is this the expected behavior? To provide more context, I am attaching one of the input MGF files I used: 

BEGIN IONS
TITLE=tmp
PEPMASS=165.07907500000002
CHARGE=1+
ION=[M+H]+
MS_LEVEL=2
77.03900 3.8
91.05600 12.1
103.05300 9.1
119.04940 6.5
121.06410 41.8
123.04140 8.3
131.04770 11.1
137.06180 56.1
149.06080 47.1
166.08690 100.0
END IONS

Thanks!