# Use of TOFSim, a LabView-Based Time-of-Flight Mass Spectrometer Simulation, to Model Real Instrument Data

## TL;DR

This paper shows that a LabView-based simulation called TOFSim can accurately model data from a real MALDI TOF mass spectrometer, helping users understand and test instrument behavior.

## Contribution

TOFSim is validated as a tool for simulating real MALDI TOFMS data and exploring instrument parameter effects.

## Key findings

- TOFSim accurately reproduces flight times and peak widths of a Bruker Autoflex III instrument.
- The simulation can model both focused and slightly defocused instrument conditions.
- Changing voltage or delay time in the simulation reflects real instrument focusing behavior.

## Abstract

It is demonstrated
here that a recently published LabView-based
time-of-flight mass spectrometer (TOFMS) simulation program (named
TOFSim) can accurately simulate data collected on a commercial Bruker
Autoflex III matrix-assisted laser desorption/ionization (MALDI) TOFMS
instrument operating in linear mode. Once the instrument distances
are determined by matching measured and simulated flight times, it
is shown that both overall flight times and peak widths are reproduced
for data collected under both focused and slightly defocused conditions.
This work confirms that TOFSim can be used not just for training new
instrument operators in the principles of TOFMS but, as demonstrated
here, to show how changing the voltage applied to grid G1 in the source
or the delayed extraction delay time affects the focusing properties
of the instrument. In the future we expect that this will also allow
users to perform “what-if” experiments to investigate
scenarios which may be difficult or impossible to do in a real instrument.