Katalyst: Product peaks not assigned even though masses are known

Description

• LC/MS data has been successfully attached to a Katalyst experiment.
• Users know the correct product mass and can visually see the product peak in the TIC or MS traces.
• Katalyst does not assign the product to that peak in the Analysis Workspace, requiring manual method development and heavy reprocessing.

Solution

• Confirm that the product is configured correctly in the Katalyst experiment:
  • Ensure the product material has a defined mass/structure in the Materials Table.
  • Add the product from the Materials Table into both the Reaction plate and Analysis plate, even with a 0 amount if needed; if the product is not on the plate, Katalyst will not search for it.
• Review the LC/MS processing settings:
  • Check that the mass tolerances (ppm/Da) are appropriate for the instrument.
  • Confirm that the correct ionization mode and adducts for products are enabled.
  • Verify that the correct trace (e.g., TIC or EIC) is being used for assignment.
• For troubleshooting a specific well:
  • Open the Analysis Workspace for that well.
  • Display all traces including the TIC and product ion traces.
  • Confirm whether the product’s mass trace has a peak where expected; if not, adjust detection thresholds or check the acquisition method.
• Once product assignment works for a test experiment:
  • Save the configuration as a processing template and apply it consistently to future experiments.