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Improve MS2 matching with adducts #158

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Adafede opened this issue Jul 8, 2024 · 0 comments
Open

Improve MS2 matching with adducts #158

Adafede opened this issue Jul 8, 2024 · 0 comments

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@Adafede
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Adafede commented Jul 8, 2024

Is your feature request related to a problem? Please describe.
I'm always frustrated when the MS1 analysis tells me my ion is a... [M+Na]+ species and it gets matched to a [M+H]+ species in the spectral library used.

Describe the solution you'd like
A possibility to filter the library to corresponding adducts only.

Describe alternatives you've considered
Letting things as they are right now, really acceptable.

Additional context
In case this is implemented, should the MS2 part be complemented by the MS1 annotation obtained internally to retrieve (eventually) more adducts? Would require more work, but eventually worth it?
(Example: no ADDUCT header in the MGF, but assigned internally as [M+H4N]+)

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