Improved Peak Detection for Mass Spectrometry via Augmented Dominant Peak Removal

In several common measurement modes of mass spectrometry systems, the measurements produced are an ordered pair of abundance (an amplitude) versus mass to charge ratio (m/z). This mass spectrum can be viewed as delta functions comprising actual abundance of the ions with that m/z value convolved wit...

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Bibliographic Details
Main Author: Abramovitch, Daniel Y.
Format: Conference Proceeding
Language:English
Subjects:
Charge measurement
Compounds
Computational modeling
Instruments
Ions
Load modeling
Radio frequency
Online Access:Request full text
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Summary:In several common measurement modes of mass spectrometry systems, the measurements produced are an ordered pair of abundance (an amplitude) versus mass to charge ratio (m/z). This mass spectrum can be viewed as delta functions comprising actual abundance of the ions with that m/z value convolved with a a smearing function due to the measurement process. Peak detection refers to the method of extracting estimates of these precise delta functions (mass locations) and amplitudes from this smeared response. Current peak detection and centroiding in mass spectrometry is particularly susceptible to errors when there is significant overlap between peaks. This paper explains the issues with current methods and presents a set of algorithms inspired by curve fitting and system ID methods in control [1] that dramatically reduce these issues. The algorithms are computationally simple, suitable for implementation in the embedded system of an analytical instrument, and produce dramatically improved results in the peak center estimates, particularly when there is significant peak overlap in the measured peak spectrum.
ISSN:2378-5861
DOI:10.23919/ACC45564.2020.9147680