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Dissertation
Investigating the accuracy of simulated flight time and peak width data calculated using TOFSim, a LabVIEW based time-of-flight mass spectrometer simulation
Doctor of Philosophy (Ph.D.), Drexel University
May 2025
DOI:
https://doi.org/10.17918/00011074
Abstract
This thesis consists of three sections focused on the application of TOFSim, a Time-of-Flight Mass Spectrometer (TOFMS) simulation. The first details minor changes that needed to be made to the TOFSim code in order for the program to run correctly with its expected capabilities. The main change involved rewriting the code modeling the production of ions using the matrix-assisted laser desorption ionization (MALDI) technique. The changes made allowed TOFSim to be used in the various experiments conducted in the other two sections of the thesis. The second section used TOFSim to generate flight times and peak widths that were compared to time-of-flight data taken on a physical instrument (a Bruker Autoflex III) in the linear configuration. This section showed how varying certain parameters is crucial to the user's ability to set up a simulated instrument in a way that matches a physical one. It details how adjusting the voltage in the source has a direct impact on peak width, and how the ions experience this environment as they move through the source in an ideal gridded instrument modeled by TOFSim as compared to the gridless real instrument. It was shown that TOFSim generates simulated TOF data that are accurate when compared to the measured data in linear mode. The third section uses TOFSim to simulate flight time and peak width but with the instrument in a reflectron configuration. The internal lengths of the reflector regions were determined and combined with the lengths of the source found in the previous section. In addition to adjusting the voltage applied in the source, the effect of the ion's initial velocity and position distributions on changes in peak width and flight time were observed. Changing the initial velocity standard deviation value, while holding the mean constant, broadened or narrowed the simulated peak width. Overall, it was demonstrated that both flight times and peak widths could be modeled accurately for the instrument operating in the reflectron configuration. While TOFSim was originally developed as a tool for teaching the principles of TOFMS, the work in this thesis has shown it can also be used as a research tool. It can be used to carry out "what if" experiments that would be impossible or very difficult to do on a physical instrument.
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Details
- Title
- Investigating the accuracy of simulated flight time and peak width data calculated using TOFSim, a LabVIEW based time-of-flight mass spectrometer simulation
- Creators
- Hannah M. Palmer
- Contributors
- Kevin Glenn Owens (Advisor)
- Awarding Institution
- Drexel University
- Degree Awarded
- Doctor of Philosophy (Ph.D.)
- Publisher
- Drexel University; Philadelphia, Pennsylvania
- Number of pages
- xl, 461 pages
- Resource Type
- Dissertation
- Language
- English
- Academic Unit
- College of Arts and Sciences; Chemistry; Drexel University
- Other Identifier
- 991022058832604721