Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry Experiments

We present a novel, scan-centric method for characterizing peaks from direct injection multi-scan Fourier transform mass spectra of complex samples that utilizes frequency values derived directly from the spacing of raw m/z points in spectral scans. Our peak characterization method utilizes intensit...

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Bibliographic Details
Published in:Metabolites 2022-06, Vol.12 (6), p.515
Main Authors: Flight, Robert M., Mitchell, Joshua M., Moseley, Hunter N. B.
Format: Article
Language:English
Subjects:
Chromatography
Enumeration
Experiments
Fellgett’s advantage
Fourier transform mass spectrometry
Fourier transforms
frequency spectrum
Injection
interferograms
Mass spectrometry
Mass spectroscopy
Methods
orbitrap
Quality control
scan-centric peak characterization
Scientific imaging
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Description
Summary:We present a novel, scan-centric method for characterizing peaks from direct injection multi-scan Fourier transform mass spectra of complex samples that utilizes frequency values derived directly from the spacing of raw m/z points in spectral scans. Our peak characterization method utilizes intensity-independent noise removal and normalization of scan-level data to provide a much better fit of relative intensity to natural abundance probabilities for low abundance isotopologues that are not present in all of the acquired scans. Moreover, our method calculates both peak- and scan-specific statistics incorporated within a series of quality control steps that are designed to robustly derive peak centers, intensities, and intensity ratios with their scan-level variances. These cross-scan characterized peaks are suitable for use in our previously published peak assignment methodology, Small Molecule Isotope Resolved Formula Enumeration (SMIRFE).
ISSN:2218-1989
2218-1989
DOI:10.3390/metabo12060515