Add new qualifier

Privileges

• OpenLab CDS: Method Development > Edit identification parameters

• OpenLab CDS: Data Analysis > Do manual compound identification
  Privileges are configured in the Control Panel.

Prerequisites

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

When you add a qualifier, the qualifier response ratio (Rsp (%) in the Qualifier group details table) is filled in automatically, based on your current settings. You can change it as appropriate.

NOTE

If you transformed your signal, reprocess before adding qualifiers to ensure data consistency. Signal transformations are alignment, smoothing, or blank subtraction.

From the MS spectrum

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

2. If more than one compound meets the criteria on the Qualifier Setup tab, the Add ion as qualifier to the compound dialog is shown. Select the compound to which you want to add the qualifier.

From the EIC or SIM

1. In the Chromatograms window, right-click the peak in the EIC or SIM, then select Add peak as qualifier to the compound.

2. If more than one compound meets the criteria on the Qualifier Setup tab, the Add ion as qualifier to the compound dialog is shown. Select the compound to which you want to add the qualifier.

Define a qualifier on an m/z range

1. Extract the EIC that you want to use as your qualifier EIC. Define a range when extracting manually or graphically.

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

With the Add/Update MS compounds function

1. In the injection tree, right-click the relevant injection, then select Add/Update MS compounds.

   The application automatically analyzes the data, and if it finds qualifier ions, adds them to the method. For more details, see How does "Add/Update MS Compounds" work?.

Troubleshooting

Symptom	Causes and Measures
No qualifier peak found	You may have added an ion for which the EIC or SIM does not contain a peak. Check your integration events. Ensure that your EIC or SIM signal has an integrated peak.
No peak found	You may have added a qualifier from an MS spectrum that is not associated with a specific peak. The system then determines a reference retention time. For this purpose, a full-range EIC for the selected ion is created behind the scenes, and searched for relevant peaks. For a spectrum taken at a specific time, the retention time of the closest peak in the full-range EIC is taken. For a time-range spectrum, the highest peak in the full-range EIC within the start and end time of the spectrum (see spectrum description) is taken. This EIC peak's retention time is the reference retention time. It is used to find a compound or compounds in the method, to which the qualifier shall be assigned. Check your integration events. Ensure that an EIC for the selected ion has a peak at the compound's expected retention time.