Charge State Deconvolution

After extracting the MS spectra from each TIC peak, you can to obtain the deconvolved masses by pressing the button "Charge State Deconvolution". If the Append button is selected, the deconvolved MS spectra will be added to a new plot. Otherwise it will substitute the original MS spectrum.

There is an additional button to toggle between the original MS spectrum (showing one cluster for each charge state) or the deconvolved MS spectrum (showing only the zero charge state).

The settings for the deconvolution calculations can be modified via Charge State Deconvolution Settings button (see default settings below):

Basically, the main method takes a multiply-charged input spectrum and tries to convert each isotope cluster into a zero charge state cluster by determining the charge state (using isotope peak spacings) and assuming the adduct is H. It then multiplies each peak by the charge state and adds / subtracts the appropriate number of H+ / H-. Any peak for which the charge state cannot be determined will be left behind.

Here you can see an example; obtained after having applied the Charge State Deconvolution:

RT: 2.17 -> Combined mass around 6622.22

RT: 1.82 -> Combined mass around 6487.09

RT: 1.78 -> Combined mass around 6489.08

RT: 1.60 -> Combined mass around 6302.90