Improved optimization of the Fourier transform ion cyclotron resonance mass spectrometry phase correction function
David P A Kilgour1, Mark J Neal, Andrew J Soulby
1Department of Chemistry, University of Warwick, Coventry CV4 7AL, UK. d.p.a.kilgour@warwick.ac.uk
Rapid Communications in Mass Spectrometry : RCM
|August 14, 2013
Summary
A new genetic algorithm speeds up Fourier Transform Ion Cyclotron Resonance mass spectrometry by five times. This advancement significantly reduces processing time for absorption mode mass spectrometric images, enabling routine use.
Area of Science:
- Analytical Chemistry
- Spectroscopy
- Computational Chemistry
Background:
- Fourier Transform Ion Cyclotron Resonance (FT-ICR) mass spectrometry offers superior performance in absorption mode.
- Absorption mode requires a phase correction function, which can be time-consuming to calculate for large datasets like mass spectrometric images.
- Faster computation of phase correction is crucial for the practical application of absorption mode FT-ICR mass spectrometry.
Purpose of the Study:
- To develop and evaluate a novel method for optimizing the phase correction function in FT-ICR mass spectrometry.
- To compare the performance of a genetic algorithm approach against existing techniques for phase correction calculation.
Main Methods:
- A genetic algorithm was developed to optimize the phase correction function.
- The genetic algorithm's performance was benchmarked against a previously established convergent iteration technique (Autophaser algorithm).
Main Results:
- The genetic algorithm demonstrated a five-fold increase in processing speed compared to the iterative method.
- Accuracy was maintained at levels comparable to the previous approach.
- Processing a 20,000-pixel mass spectrometric image was accelerated by approximately 11 hours.
Conclusions:
- The genetic algorithm provides a substantial speed advantage for calculating phase correction functions in FT-ICR mass spectrometry.
- This computational efficiency is essential for the widespread adoption and routine use of absorption mode mass spectrometric imaging.
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