Peak shape for a quadrupole mass spectrometer:: comparison of computer simulation and experiment

Computer simulations of ion trajectories have been used to evaluate the performance of a quadrupole mass spectrometer. Consideration has been given to realistic fields modeled on a commercial system as well as experimental distributions with respect to ion entry position, axial and radial velocity and relative phase of the quadrupole field. Determination of the mass filter acceptance-area as a function of the mass setting yields mass peak shapes with a dynamic range of more than seven orders of magnitude and thus provides estimates for abundance sensitivity. Results from these simulations are found to give excellent agreement with experimental measurements for different elements in a wide mass range of 6 less than or equal to A less than or equal to 160. Further, conventional Monte Carlo simulations give insight into subtle effects resulting in a substructure on the top of the mass peak and allows the determination of the energy spread of the initial ion ensemble. (Int J Mass Spectrom 202 (2000) 81-89) (C) 2000 Elsevier Science B.V.