How to plot an extracted ion chromatogram (XIC) in every GC-MS run

To follow one compound over a sequence, you extract the same ion from every run. In Nagura Lab that is one tick box: pick the ion once and it is plotted for every open run that has it.

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Plot the ion in every run

  1. Open the runs: a folder of .D runs with .MS files, or the files themselves. The option below appears when two or more mass-spectrometry runs are open.
  2. In the run list, click Explore spectra under the MS signal of one run. Click the chromatogram to see the mass spectrum at that time.
  3. Pick the ion: click a peak in the mass spectrum, or type the m/z under the spectrum. The ± window (0.5 by default) sets how far from the m/z an ion still counts.
  4. Tick in every open run and click Add chromatogram.

Each run gets a trace labeled with its run and the ion, for example orange.D · MSD1.MS XIC m/z 463. Runs that have no ion within the window are skipped; if none has it, Nagura Lab says so.

Compare the runs

Get numbers for the ion

For the retention time and area of that ion in every run, open Batch tools, choose MS: extracted ion chromatogram as the trace in the Window table, enter the same m/z and window, add a time window around the peak and click Calculate. See compare peaks across many runs.

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