Format

Send to

Choose Destination
J Am Soc Mass Spectrom. 2015 Dec;26(12):2115-24. doi: 10.1007/s13361-015-1236-5. Epub 2015 Aug 19.

Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime.

Author information

1
Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Dr., Pasadena, CA, 91109, USA. dragan.nikolic@jpl.nasa.gov.
2
Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Dr., Pasadena, CA, 91109, USA.

Abstract

We present the multi-particle simulation program suite Computational Ion Trap Analyzer (CITA) designed to calculate the ion trajectories within a Paul quadrupole ion trap developed by the Jet Propulsion Laboratory (JPL). CITA uses an analytical expression of the electrodynamic field, employing up to six terms in multipole expansion and a modified velocity-Verlet method to numerically calculate ion trajectories. The computer code is multithreaded and designed to run on shared-memory architectures. CITA yields near real-time simulations with full propagation of 26 particles per second per core. As a consequence, a realistic numbers of trapped ions (100+ million) can be used and their trajectories modeled, yielding a representative prediction of mass spectrometer analysis of trace gas species. When the model is compared with experimental results conducted at low pressures using the conventional quadrupole and dipole excitation modes, there is an excellent agreement with the observed peak shapes. Owing to the program's efficiency, CITA has been used to explore regions of trapping stability that are of interest to experimental research. These results are expected to facilitate a fast and reliable modeling of ion dynamics in miniature quadrupole ion trap and improve the interpretation of observed mass spectra. Graphical Abstract ᅟ.

KEYWORDS:

Charged particle manipulation; Mass spectrometry; Quadrupole ion trap

PMID:
26286456
DOI:
10.1007/s13361-015-1236-5

Supplemental Content

Full text links

Icon for Springer
Loading ...
Support Center