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v0.12.0

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@saifulbkhan saifulbkhan released this 19 Oct 05:00

Major changes:

  • Rewrote isotope and adduct detection logic to
    • handle absence of unlabelled parents ions and optional filtering based on parents
    • enable manual integration of any/all isotopologues using the compound widget
  • A uniform visual appearance across platforms along with many small UI/UX changes and fixes

Minor changes:

  • Improve emDB save behaviour (proper threading, safety checks, etc.)
  • Ability to save raw chromatogram and base peak spectra in emDB
  • Make auto-save optional and disabled by default
  • Update application session to reflect filtered samples (when filtering using sample search box)
  • Further improvement in peak-group deletion performance (from tables)

CLI-specific changes:

  • Allow saving peakdetector analyses as emDB files
  • Fix neural-net based quality assignment

Code changes/refactors:

  • Merged Database and Databases classes, added tests and moved to core
  • Removed isotope and adduct detection modules in favor of reusing the same peak-detection logic for both manual automated integration
  • Removed libpillow as dependency