Peak assessment for mass spectrometers

A method of tuning a mass spectrometer comprising:

• providing experimentally obtained mass spectral data from a mass spectrometer;
• selecting a chemical compound, and modelling the spectral data that would be detected for the compound, wherein said step of modelling comprises:
• generating a first set of spectral data including multiple mass peaks that are predicted to be detected for the selected compound;
• generating a second set of spectral data by duplicating at least part of the first set of spectral data and shifting multiple mass peaks in mass to charge ratio relative to the corresponding multiple mass peaks in the first set of spectral data;
• and
• summing the amplitudes of the first and second sets of spectral data to produce a model data set having multiple mass peaks;
• said method further comprising:
• comparing the model data set to the experimentally obtained data;
• determining that the model data set matches the experimentally obtained mass spectral data;
• determining that there is a defect in the experimentally obtained data as a result of determining that the model data set matches the experimentally obtained mass spectral data;
• and
• tuning the mass spectrometer so as to eliminate the defect when the mass spectrometer subsequently analyses said compound.