| Three Dimensional Many Particle Simulation for Peak Coalescence and Ion Loss Resulting from Coulomb Interactions between Ions in an FT-ICR Mass Spectrometer |
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* Department of Computer Engineering, Faculty of Information Sciences, Hiroshima City University (3-4-1 Ozuka-higashi, Asaminami-ku, Hiroshima 731-3194, Japan) |
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| A three dimensional many particle model is proposed for computer simulation of Fourier transform ion cyclotron resonance (FT-ICR) mass spectra. The model is relatively simple and includes Coulomb interactions between ions in an FT-ICR cell. FT-ICR mass spectra of CO+ and C2H4+ mixtures are simulated at CO+:C2H4+=1:1, 2:1, and 1:2 for low, medium, and high ion density. The Coulomb interaction at CO+:C2H4+=1:1 appears to be the most significant from the results on peak coalescence phenomenon. The simulation performance is estimated through comparison with Mitchell's simulation model. Ion loss due to the space charge effect during detection period is investigated for ions of the same (C2H4+), two different (C2H4+: m/z 50.0=1:1) and two closely spaced (CO+:C2H4+=1:1) mass-to-charge ratios as a function of initial ion population. In the case of different m/z ions, particularly for closely spaced m/z ions, the ion loss ratio increases considerably with initial ion population. On the other hand, for the same m/z ions no significant ion loss occurs even at a large initial ion population. | ||
| Key words: Fourier transform mass spectrometry, FT-ICR mass spectrometer, Many particle simulation, Coulomb interaction, Phase lock | ||
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