Spectral deconvolution in ion cyclotron resonance mass spectrometry

摘要

A method and system for deconvolution of a frequency spectrum obtained in an ICR mass spectrometer based on a detection of ion oscillation overtones of the M-th order (where the integer M>1). A plurality of frequency peaks is collected within the frequency spectrum corresponding respectively to oscillations of different groups of ions, and associates at least one of the frequency peaks having a frequency f and a measured amplitude A with a particular group of the ions. The method and system identify whether the frequency peak is related to one of an overtone frequency, a subharmonic frequency, a higher harmonic frequency, or a side-shifted frequency of the oscillations of the different group of ions. The method and system derive calculated amplitudes of the overtone frequency peaks associated with the groups of ions by incorporating measured amplitudes of the frequency peaks related to the subharmonic frequency, the higher harmonic frequency, or the side-shifted frequency associated with the groups of ions into the calculated amplitudes of the overtone frequency peaks. The method and system generate a deconvoluted frequency spectrum including the overtone frequency peaks associated with the different groups of ions.

主权项

1. A method for deconvolution of a frequency spectrum obtained in an ICR mass spectrometer based on a detection of ion oscillation overtones of the M-th order (where the integer M>1), comprising steps of:
collecting a plurality of frequency peaks, including at least two of overtone frequency peaks, subharmonic frequency peaks, higher harmonic frequency peaks, and side-shifted frequency peaks of said ion oscillation overtones of the M-th order, where the integer M>1, within the frequency spectrum corresponding respectively to oscillations of different groups of ions; associating at least one of the frequency peaks having a frequency f and a measured amplitude A with a particular group of said ions; identifying whether said frequency peak is related to one of an overtone frequency, a subharmonic frequency, a higher harmonic frequency, or a side-shifted frequency of said oscillations of said different group of ions; deriving calculated amplitudes of the overtone frequency peaks associated with said groups of ions by incorporating measured amplitudes of the frequency peaks related to the subharmonic frequency, the higher harmonic frequency, or the side-shifted frequency associated with said groups of ions into the calculated amplitudes of said overtone frequency peaks; generating a deconvoluted frequency spectrum including the overtone frequency peaks associated with said different groups of ions, said overtone frequency peaks in the deconvoluted frequency spectrum having respective said calculated amplitudes.