Add MS reference spectra

MS reference spectra are automatically added to the processing method when you Create or update an MS quant method, but you can also add them manually. By comparing a reference spectrum with the current spectrum at the peak apex, you can confirm the identity of a compound.

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.

• You have linked your injections to a processing method that contains compound identification parameters.

• If the project enforces method approval, the method status must be Generic. For details, see Method approval.

Add reference spectrum for specific compound

1. In the injection tree, select a reference injection. This injection contains the compound or compounds that you want to use to create the MS reference spectrum.

2. In the Chromatograms window, find the signal that shows the relevant compound.

For example, in the Compounds > Identification method section, the relevant compound is assigned to the signal MS1 +SIM(163) ESI Frag=60V. Accordingly, find the MS1 +SIM(163) ESI Frag=60V signal in the Chromatograms window. If it is not shown, check if the signal is selected in the navigation pane.

3. Right-click the relevant peak, then select Add reference spectrum to method.

4. A dialog opens with a list of available compounds in this signal. Select the relevant compound, and confirm.

In the Compounds > Spectra method section, Compound Table tab, the spectrum icon is shown in the MS Reference Spectrum column.

Delete an MS reference spectrum

In the compound table of the Spectra node, right-click the compound, then select Delete selected reference spectrum.

Display an MS reference spectrum

In the Compounds > Spectra method section, Compound Table tab, click in the MS Reference Spectrum column.

See Also

• Confirm compound identity (MS)