A method of performing
mass spectral analysis involving at least one of the
isotope satellites of at least one
ion, comprising acquiring a measured
mass spectral response including at least one of the
isotope satellites; constructing a peak component matrix with
mass spectral response functions; performing a
regression analysis between the acquired mass
spectral response and the peak component matrix; and reporting one of statistical measure and regression coefficients from the
regression analysis for at least one of mass spectral peak purity assessment,
ion charge determination, mass spectral
deconvolution, and mass shift compensation. A method for the identification of an
ion in a sample through acquired MS scans, comprising obtaining an
isotope pattern of an ion; constructing a projection matrix based on the isotope pattern or MS scan; projecting the isotope pattern or MS scan onto the projection matrix to calculate at least one of projection residual and projected data; and performing a statistical test on at least one of the projection residual and projected data to determine if the ion exists in the sample or if there is interference. A method which takes
advantage of mass defect or isotope
pattern analysis, and
software and hardware for implementing all aspects of the invention.