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Is it possible to use [M]+ as a possible adduct in SIRIUS? #83

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pbjarterot opened this issue Sep 27, 2022 · 2 comments
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Is it possible to use [M]+ as a possible adduct in SIRIUS? #83

pbjarterot opened this issue Sep 27, 2022 · 2 comments

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@pbjarterot
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Like the title says, I am using a database for derivatized metabolites, and my molecules are thus already charged by a positively charged nitrogen on the derivatizing matrix. So I would like to use [M]+ ionization for SIRIUS but have not found a way to do it manually, is this possible or would you need to make an updated version of the software?

@kaibioinfo
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Intrinsical charges always give us headache... Our current solution is to mostly ignore them. You can choose [M]+ as ionization (should be also in the UI), it will internally be treated like an [M+H]+, thus the displayed molecular formula might look wrong. For the database search, however, it should consider the charged compounds, too.

@mfleisch
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related/duplicate to #41

mfleisch pushed a commit that referenced this issue Mar 8, 2024
Resolve "Transform GUI to Nightsky API"

Closes #81, #123, #87, #84, #83, #60, #44, #42, #27, #16, #13, and #11

See merge request bright-giant/sirius/sirius-frontend!26
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