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rformassspectrometry / MetaboAnnotation

High level functionality to support and simplify metabolomics data annotation.
https://rformassspectrometry.github.io/MetaboAnnotation/
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Parameters for comparing neutral losses in two MSMS spectra and partial score #112

Open Marievlm opened 5 months ago

Marievlm commented 5 months ago

Hi !

I am very interesting in your package and thank a lot for all of these useful functions. I'm wondering if it is possible to detect common neutral losses found in two matched spectra with inequal ion precursor. For example, the fragmentation on an pretonated hexosyl ceramide, there is the neutral loss of 180.

Adding to that, is it possible to determine the partial score of each matched fragments ? (extrapolated to neutral loss)

Thank you in advance, Marie

jorainer commented 5 months ago

You could calculate neutral loss versions of your fragment spectra before calculating similarities (see neutralLoss function in Spectra). Would that help?

Marievlm commented 5 months ago

Hi !

Thank you very much for your reply. It could help me to apply on my own data. Then, I will try to found the common losses found in two MSMS spectra.

Thank you, Marie