Ha. Bui et Rg. Cooks, WINDOWS VERSION OF THE ION-TRAP SIMULATION PROGRAM ITSIM - A POWERFULHEURISTIC AND PREDICTIVE TOOL IN ION-TRAP MASS-SPECTROMETRY, Journal of mass spectrometry., 33(4), 1998, pp. 297-304
The multi-particle simulation program ITSIM version 4.0 takes advantag
e of the enhanced performance of the Windows 95 and NT operating syste
ms in areas such as memory management, user friendliness, flexibility
of graphics and speed, to investigate the motion of ions in the quadru
pole ion trap. New features and capabilities significantly broaden its
applicability. The simulation program can provide help in understandi
ng fundamental aspects of ion trap mass spectrometry and both precede
experiments and assist in directing their course. It also has didactic
value in elucidating and allowing visualization of ion behavior under
a variety of experimental conditions. ITSIM 4.0 provides easy access
to ion simulations for all users through a dramatically improved user
interface, The program uses the improved Euler method to calculate ion
trajectories as a numerical solution to the Mathieu differential equa
tion. The Windows version can simultaneously simulate the trajectories
of ions with a virtually unlimited number of different mass-to-charge
ratios, up to a maximum of 600 000 ions, and hence allow realistic ma
ss spectra, ion kinetic energy distributions, phase-of-ejection distri
butions and other experimentally measurable properties to be simulated
. The simulated data are used to obtain mass spectra from mass-selecti
ve instability scans and by Fourier transformation of image currents i
nduced by coherently moving ion clouds, Field inhomogeneities arising
from exit holes, electrode misalignment, imperfect electrode surfaces
or alternative trap geometries can be simulated with the program. Non-
zero angle scattering in the hard-sphere collision model allows simula
tions involving collisional cooling to be performed. Complete instrume
nts, from an ion source through the ion trap mass analyzer to a detect
or, can be simulated. Some typical applications of the simulation prog
ram are presented and discussed. Such features as the mass-selective i
nstability scan mode, mass-range extension via resonant ion ejection,
r.f. and d.c. ion isolation and non-destructive detection are shown. C
omparisons are made between the simulated and experimental results, fo
r example in mass-selective photodissociation. Fourier transform exper
iments and a novel six-electrode ion trap mass spectrometer illustrate
cases in which simulations precede reduction to practice. (C) 1998 Jo
hn Whey & Sons, Ltd.