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Title: High-performance quadrupole ion trap mass spectrometry: Unification of simulation and experiment

Abstract

A group of simulation programs designed to compute ion trajectories under realistic conditions have been written. They fall into two categories: small scale simulations for the visualization of trajectories in the ion trap and large scale simulations for obtaining simulated mass spectra. The objective of this research program is to use computer simulations based on mathematical models to improve the performance of the real instrument. Simulations are used to explain observed ion behavior, predict new behavior and suggest new experiments with enhanced performance which are then reduced to practice. All of the simulation programs are based on the numerical integration of the equations of ion motion. This purely numerical approach allows the programs to simulate conditions in which operating parameters are being varied. The programs compute the position, velocity and stability of groups of ions rather than a single ion. Buffer collisions are considered as well as the contributions of higher order electric field components. Simulations of resonance ejection predict that ions will eject during specific RF and AC phase relationships, and that controlling these phases increases control over the ejection process. It is possible to improve the resolution and the signal-to-noise of mass spectra generated via resonant ejection. Themore » simulations also give insight into ion behavior during resonant processes. This insight led to the development of broad-band excitation for the quadrupole ion trap. The broad-band excitation method is based on resonant excitation with shaped pulses following work done by Marshall on the FT/ICR. The application of broad-band pulses during ionization has been shown to reduce space-charge and allow selective trapping of externally created ions. Broad-band pulses applied after ionization allow ion isolation and excitation to cause broad-band collision induced dissociation (CID).« less

Authors:
Publication Date:
Research Org.:
Purdue Univ., Lafayette, IN (United States)
OSTI Identifier:
7102570
Resource Type:
Miscellaneous
Resource Relation:
Other Information: Thesis (Ph.D.)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; IONS; EQUATIONS OF MOTION; MASS SPECTROSCOPY; COMPUTERIZED SIMULATION; QUADRUPOLES; RESONANCE IONIZATION MASS SPECTROSCOPY; TRAJECTORIES; TRAPS; CHARGED PARTICLES; DIFFERENTIAL EQUATIONS; EQUATIONS; MULTIPOLES; PARTIAL DIFFERENTIAL EQUATIONS; SIMULATION; SPECTROSCOPY; 400102* - Chemical & Spectral Procedures

Citation Formats

Julian, Jr, R K. High-performance quadrupole ion trap mass spectrometry: Unification of simulation and experiment. United States: N. p., 1993. Web.
Julian, Jr, R K. High-performance quadrupole ion trap mass spectrometry: Unification of simulation and experiment. United States.
Julian, Jr, R K. Fri . "High-performance quadrupole ion trap mass spectrometry: Unification of simulation and experiment". United States.
@article{osti_7102570,
title = {High-performance quadrupole ion trap mass spectrometry: Unification of simulation and experiment},
author = {Julian, Jr, R K},
abstractNote = {A group of simulation programs designed to compute ion trajectories under realistic conditions have been written. They fall into two categories: small scale simulations for the visualization of trajectories in the ion trap and large scale simulations for obtaining simulated mass spectra. The objective of this research program is to use computer simulations based on mathematical models to improve the performance of the real instrument. Simulations are used to explain observed ion behavior, predict new behavior and suggest new experiments with enhanced performance which are then reduced to practice. All of the simulation programs are based on the numerical integration of the equations of ion motion. This purely numerical approach allows the programs to simulate conditions in which operating parameters are being varied. The programs compute the position, velocity and stability of groups of ions rather than a single ion. Buffer collisions are considered as well as the contributions of higher order electric field components. Simulations of resonance ejection predict that ions will eject during specific RF and AC phase relationships, and that controlling these phases increases control over the ejection process. It is possible to improve the resolution and the signal-to-noise of mass spectra generated via resonant ejection. The simulations also give insight into ion behavior during resonant processes. This insight led to the development of broad-band excitation for the quadrupole ion trap. The broad-band excitation method is based on resonant excitation with shaped pulses following work done by Marshall on the FT/ICR. The application of broad-band pulses during ionization has been shown to reduce space-charge and allow selective trapping of externally created ions. Broad-band pulses applied after ionization allow ion isolation and excitation to cause broad-band collision induced dissociation (CID).},
doi = {},
url = {https://www.osti.gov/biblio/7102570}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1993},
month = {1}
}

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