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rformassspectrometry / Spectra

Low level infrastructure to handle MS spectra
https://rformassspectrometry.github.io/Spectra/
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Allow transformations when "joinPeaks' #228

Open mengchen18 opened 2 years ago

mengchen18 commented 2 years ago

It was nice to talk with you at the MetaRbolomics hackathon 2021. The idea of this issue is to allow/detect some fixed mass difference between peaks when joining them. This should be useful when some transformations occurs on a fragment. The MetNet (https://github.com/tnaake/MetNet) then can also use the MS2 information to calculate the network. I just leave it here, sorry if it's more appropriate for the MsCoreUtils package. Thanks.

jorainer commented 2 years ago

Note that Spectra has also the joinPeaksGnps function (that can be used as alternative to joinPeaks) that considers also peaks matching if their differerence matches the difference of the compared spectra's precursors. Is that something similar to what you suggest here?