The expected compounds are stored in a compound table as part of the processing method. The following procedure describes how you add one or more peaks from the chromatogram as new compounds to the compound table.
Prerequisites
To be able to carry out the procedure as described, you need the privilege Processing Method > Edit identification parameters. Privileges are configured in the Control Panel.
If the project enforces method approval, the method status must be Generic. For details, see Method approval.
If the Processing Method window is hidden, click Processing Method in the Home ribbon tab to show the window.
Under Methods in the navigation pane, select the processing method you want to edit.
Ensure that the method is linked to the relevant data.
In the Chromatograms window, select the required peak or peaks corresponding to the compounds you want to add.
To select multiple peaks, hold the [Ctrl] key while clicking the peaks. To select a range of peaks, hold the [Shift] key while clicking the peaks.
Right-click the selected peak, and choose Add peak as compound to method from the context menu. If you selected multiple peaks, the command is Add multiple peaks as compound to method.
The corresponding information is added to the compound table of the selected method. By default, the compound parameters are set as follows:
Name: peak@RT
Signal: the signal from which you selected the peak
Exp.RT: the retention time of the selected peak
Alternatively, add the compound for all signals of the linked data:
Ensure that all signals are aligned (see Align MS and UV Chromatograms). This is required because the same expected retention time will be set for all signals, and if relevant, also for extracting the reference spectra. |
Right-click the selected peak, and choose Add peak as compound to method for all signals.
A copy of the selected compound or compounds is then created for each signal present in the data that is linked to the method.
For MS data, compounds are created on TIC signals only.
Adjust the compound parameters as required. See Compound identification parameters.
In the ribbon, click Save Method.