Match those fragments!

Handle fragment spectra annotation. Has support for generating theoretical fragments, matching theoretical fragments to spectra, and calculating many types of scores on annotated spectra.

Library features

• Read and write mzSpecLib text files
• Read and write mzPAF peak annotations
• Generate theoretical fragments with control over the fragmentation model from any ProForma peptidoform/proteoform
  • Generate theoretical fragments for chimeric spectra
  • Generate theoretical fragments for cross-links (also disulfides)
  • Generate theoretical fragments for modifications of unknown position
  • Generate peptide backbone (a, b, c, x, y, and z) and satellite (w, d, and v) ion fragments
  • Generate glycan fragments (B, Y, and internal fragments)
• Integrated with mzdata
• Match spectra to the generated fragments

Compilation features

• coloured-errors - writes out error messages in with colours.

Changelog

0.2.0

• Support calculating the fragments as MolecularFormula or directly as mass. See mzcore 0.3.0 for more details.
• Uses the CV structures from mzcv now.
• Added isotope pattern matching with additional filtering based on cosine similarity
• Added internal fragment generation and matching.