feat: add neutralLoss method (issue #236)

rformassspectrometry / Spectra

Low level infrastructure to handle MS spectra

https://rformassspectrometry.github.io/Spectra/

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feat: add neutralLoss method (issue #236) #237

Closed jorainer closed 2 years ago

jorainer commented 2 years ago

Add neutralLoss method.
Add PrecursorMzParam to implement the precursor m/z - fragment m/z neutral loss calculation.

Also feedback on naming of the parameter object (PrecursorMzParam for the approach to calculate neutral loss spectra by precursor m/z - fragment m/z) welcome.

jorainer commented 2 years ago

@michaelwitting, can you please also have a look at this PR to check if this would work for you?

michaelwitting commented 2 years ago

Looks good to me so far, need to test with some own data knowning to work with that.

jorainer commented 2 years ago

Changes done @lgatto

jorainer commented 2 years ago

Now I'm a little confused about the failing GHA. Locally all runs fine.

jorainer commented 2 years ago

OK, unit tests fixed. These were related to the recent change in MsCoreUtils (return a positive ppm, even for negative m/z)