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29.11.2021

User expired requested to merge Repair into develop

new:

  • Search in spectrum with intact ions
  • Autocalibration for intact ion search and top-down search (including dialog for user interface)
  • Configuration parameters adapted
  • Intact ions can be radicalic
  • Calculation of isotope distributions can be accelerated for large molecules
  • Abundance and intensity input mode for intact ion assignment
  • intensity mode for analysis (better suited for TOF mass analysers)
  • SNR threshold
  • Program can be started by double-clicking in Mac OS
  • Current m/z and intensity are shown in spectrumView as a label
  • Scores of ions are independent of user inputs (noiselimit) (noiseLevel calculated by SpectrumHandler)

fixed bugs:

  • Model Ion Tool: No. of Hs was incorrectly calculated for radical species
  • IsotopePatternLogics: getFragment if fragmentTemplate = ''
  • in IsoPatternPeakWidget: getDataframe
  • in intact ion
  • copying ion table in ModelIonTool did not work
  • copy tables in CalibrationView did not work
  • analysis of intact ions (average modification, modifications) were incorrect (abundances and intensities mixed up)

Merge request reports