CycloBranch
Summary Table of Matched Peaks

Summary Table of Matched Peaks

The table is opened using the command "Tools -> Summary Table of Matched Peaks" from the Main Window. Use F1 to open this help.

The table is refreshed automatically when the content of the Output Report in the main window is changed. The content of the table is generated from the rows in the Output Report which are currently visible, i.e., you can use the 'Filter' button in the main window to limit the rows from which the summary table of peaks is generated.

summarypeakstable.png
Summary Table of Matched Peaks (MS data)

Toolbar

Export to CSV (CTRL + E)

Export the table into a .csv (comma-separated values) file.

Export Statistics to CSV (CTRL + I)

Export statistics into a .csv (comma-separated values) file. Duplicate matches of peaks across all spectra are removed and counted.

Close (Esc)

Close window.

HTML Documentation (F1)

Show HTML documentation.

Text Filter

See details here.

Columns

The following columns are reported for MS and MSI data:

  • ID - Spectrum ID in the Output Report
  • Ion Type - a name of a theoretical peak including information about its charge (if Generate Full Isotope Patterns is disabled)
  • Pattern Type - a name of a theoretical isotope pattern including information about its charge (if Generate Full Isotope Patterns is enabled)
  • Theoretical m/z - a theoretical mass-to-charge ratio of the peak
  • Theoretical intensity [%] - theoretical intensity of the peak (if Generate Full Isotope Patterns is enabled)
  • Experimental m/z - a mass-to-charge ratio of a matched peak
  • Relative Intensity [%] - a relative intensity of a matched peak
  • Absolute Intensity - an absolute intensity of a matched peak
  • Error [ppm] - a ppm error
  • Score - the angle distance calculated between theoretical and experimental isotopic patterns (if Generate Full Isotope Patterns is enabled)
  • FDR - false discovery rate of a matched isotopic pattern (if Generate Full Isotope Patterns is enabled)
  • Summary Formula - a summary formula of a neutral molecule
  • Name - a name of a compound
  • Reference - a link into a database if available (ChemSpider, PubChem or Norine)

The following columns are reported for MSI data:

  • Coordinate X - x coordinate of a single mass spectrum
  • Coordinate Y - y coordinate of a single mass spectrum

The following columns are reported for MS/MS data:

  • ID - Result ID in the Output Report
  • Group ID - identifier of a group of peptide sequence candidates generated from the same path in a de novo graph (only if mode is set up to "De Novo Search Engine"; see Mode)
  • Fragment Type - a name of a theoretical peak including information about its charge
  • Theoretical m/z - a theoretical mass-to-charge ratio of the peak
  • Theoretical intensity [%] - theoretical intensity of the peak (if Generate Full Isotope Patterns is enabled)
  • Experimental m/z - a mass-to-charge ratio of a matched peak
  • Relative Intensity [%] - a relative intensity of a matched peak
  • Absolute Intensity - an absolute intensity of a matched peak
  • Error [ppm] - a ppm error
  • Summary Formula - a summary formula of a fragment ion
  • Sequence - a sequence of building blocks corresponding to the peak