Identifying unknown analytes

Injection-level unknowns

If you use Mass Spectrometry, Peaksel can help identifying unknown m/z values. When holding Shift, the mass spectrum will center around the mass that you hover over, and the X-axis will turn into offsets relative to that mass:

As for the possible Adduct identification, for this to work you need to edit at least one of your analytes:

  1. In the Edit Analyte dialog open Mass Spec Settings

  2. Click on the ions/fragments

  3. Add ions and neutral gains & losses that you potentially are interested in. You don’t need to check them (if you do, they’ll be part of the Extracted Chromatogram). Peaksel just needs to know the list.

You can apply these settings to all the injections in a batch.

Batch-level unknowns

The idea is that on the batch level you build charts and tables that show the unknown analytes and the trends across all the injections in a batch. It’s possible that you’ll find the same unknown repeating in many injections.

This feature hasn’t been implemented yet, you can expedite it by raising a ticket.

Configure Common Adducts globally

We’d like to provide a global, per-organization list of adducts that will be used by default in every injection for every analyte.

This feature is on our TODO list, you can expedite it by raising a ticket.