CPC H01J 49/0036 (2013.01) [G01N 33/6848 (2013.01); H01J 49/0009 (2013.01)] | 22 Claims |
1. A method for mass spectral analysis of ions having a minimum of two different charges based on full mass spectral profile or raw scan mode data, comprising the steps of:
a. specifying the basic building blocks for a given molecule;
b. estimating initial values including trial integer numbers of building blocks and charge states, and considering possible modifications;
c. calculating discrete isotope distributions based on elemental compositions for each charge state;
d. calculating a profile mode theoretical mass spectrum using a target mass spectrum peak shape function;
e. performing regression analysis between acquired profile mode mass spectrum data and calculated theoretical mass spectrum data and reporting regression statistics;
f. using regression statistics as feedbacks to update initially estimated values including trial integer numbers of building blocks and charge states, and possible modifications;
g. repeating step c, d, e, and f to optimize the regression statistics; and
h. summing relative concentrations of the ions having different charge states to determine the total concentration of the given molecule.
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