Add MS compounds manually

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• OpenLab CDS: Data Analysis > Do manual compound identification.

  Privileges are configured in the Control Panel.

NOTE

If MS Library search is activated for SCAN data, compound names will be retrieved from your libraries.

1. From the compound table:

   See Add or remove compounds or groups.

2. From an MS spectrum:

   In the MS Spectrum window, right-click the relevant m/z value, then select Add ion as compound to the method.

   An EIC or SIM signal is extracted from the selected ion behind the scenes. If you get the message Add ion as compound to the method - No peaks found, this EIC or SIM does not contain an integrated peak within the Qualifier RT window of the spectrum retention time. To resolve this issue, adjust your EIC or SIM integration parameters.

   The new compound is listed in the compound table of the processing method. The signal for the compound is set corresponding to the selected m/z value. The MS spectrum is set as a reference spectrum to the new compound.

3. From an EIC or SIM:

   In the Chromatograms window, right-click the peak in the EIC signal, then select Add peak as compound to the method.

   If you get the message Add ion as compound to the method - No peaks found, the EIC or SIM does not contain an integrated peak within the Qualifier RT window of the spectrum retention time. To resolve this issue, adjust your EIC or SIM integration parameters.

   The new compound is listed in the compound table of the processing method. The signal for the compound is set corresponding to m/z value that was used to create the EIC or SIM. An MS spectrum is extracted behind the scenes, and is set as a reference spectrum to the new compound.

4. From a TIC SCAN:

   In the Chromatograms window, right-click the peak in the TIC SCAN signal, then select Add peak as compound to the method.

   The new compound is listed in the compound table of the processing method. The signal for the compound is set to the TIC SCAN signal that you used. An MS spectrum is extracted behind the scenes, and is set as a reference spectrum to the new compound.

5. From a TIC SIM:

   In the Chromatograms window, right-click the peak in the TIC SIM signal, then select Add peak as compound to the method.

   The new compound is listed in the compound table of the processing method. An MS spectrum is extracted behind the scenes. The largest SIM ion in this spectrum is used as the signal for the compound. The spectrum is set as a reference spectrum to the new compound.