Opened 5 years ago

Last modified 4 years ago

#916 assigned enhancement

Maor Excel export: Add key peaks

Reported by: Rene Ranzinger Owned by: dbrentw
Priority: normal Milestone: GRITS - next version
Component: Nucleotide sugar plugin Version: GRITS 1.1.x
Severity: major Keywords:
Cc: dbrentw


Maor will provide an Excel file with key peaks (three columns):

  • Common name (optional)
  • Chemical composition
  • m/z value

Change the export dialog to allow users to specify an optional Excel file (using the above 3 column structure) and two accuracy settings in addition to the filename to save the Excel export.

When extracting the peaks from the MS2 spectra use the special peaks and try to find (considering the accuracy settings):

  • Peaks that match special peaks
  • Two peaks with a delta that matches the special peaks
  • A peak with a delta to the precursor that matches a special peak

For all special peaks that match one of the above criteria add an entry in the additional column of the Excel export "name(peak-peak)":

  • name: Common name if present otherwise chemical composition (from users Excel file)
  • peak: m/z of the matching peak or peak-peak = m/z of the peaks with the matching delta

Change History (5)

comment:1 Changed 5 years ago by Rene Ranzinger

Owner: set to dbrentw
Status: newassigned

comment:2 Changed 5 years ago by dbrentw

Status: assignedaccepted

comment:3 Changed 5 years ago by Rene Ranzinger

Milestone: GRITS - 1.2 SR1GRITS - 1.2 SR2

comment:4 Changed 4 years ago by dbrentw

Milestone: GRITS - 1.2 SR2GRITS - 1.2 SR3
Status: acceptedassigned

comment:5 Changed 4 years ago by dbrentw

Milestone: GRITS - 1.2 SR3GRITS - next version
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