Skip to content

Conversation

@douweschulte
Copy link
Member

@douweschulte douweschulte commented Mar 19, 2025

Variant ions (z/z·/z') are quite common, especially in ETD and UVPD. While researching these I also found that w ions can be formed away from the main z ion backbone cleavage location. So the current model allows those fragments as well.

todo:

  • Apply variant ions

@douweschulte douweschulte added the A-mzannotate Area: fragmentation and annotation of spectra label Mar 19, 2025
@douweschulte douweschulte marked this pull request as draft March 26, 2025 16:09
@douweschulte douweschulte requested a review from di-hardt March 26, 2025 16:09
@douweschulte
Copy link
Member Author

@di-hardt this PR has hit the stage where so much has changed that I am not sure I dare ask you to review. I am nearing completion, with the last pieces of logic on glycan fragments on peptide fragments still to be written. To give a quick run doen of stuff in here:

  • Glycan fragments on peptide fragments (so what happens to a z peptide with a glycan versus a y ion)
  • Neutral losses of glycans and immonium ions
  • Specific neutral losses based on amino acids and amino acid side chain losses on main series and precursor ions
  • Satellite ion redefinition to allow secondary fragmentation at a distance
  • 'Variant' ions ( vs z+1 vs z-1 etc)
  • General bug fixes
  • Exporting fragments to mzPAF (compared to the rest quite a simple addition)
  • Redefinition of the theoretical models to use the above things when needed.

Let me know if you are still interested in reviewing. Sorry for making a mess of this PR but all the glycan stuff is really increasing the complexity.

@douweschulte douweschulte merged commit 85cf3b6 into main Apr 8, 2025
@di-hardt
Copy link

di-hardt commented Apr 8, 2025

Yeah sorry, I looked over your commits when they came in. Due to the complexity I wanted to do a full review this week. Anyway looked fine to me in the end.

@douweschulte douweschulte deleted the model-extension branch June 23, 2025 21:12
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

A-mzannotate Area: fragmentation and annotation of spectra

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants