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Incorrect Iron Mass #151

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hbckleikamp opened this issue Apr 10, 2024 · 0 comments
Open

Incorrect Iron Mass #151

hbckleikamp opened this issue Apr 10, 2024 · 0 comments

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@hbckleikamp
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Hi,
I am using the Sirius decomp tool to predict molecular formulas, but I noticed the mass you are using for Iron is incorrect.
There is a ~2 Da mass error in the predictions that contain an iron atom. I think you are using the mass of 54Fe : 53.93960899 instead of 56Fe: 55.93493633, which is the standard, monoisotopic mass.
mfleisch pushed a commit that referenced this issue Apr 15, 2024
Merge branch '161-new-project-space-for-rest-api' into 'master'
9602768 
Resolve "New project space for REST API"

Closes #161, #145, #149, #162, #160, #151, #34, #33, #32, #165, and #150

See merge request bright-giant/sirius/sirius-frontend!41
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@hbckleikamp