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 <i>m</i>/<i>z</i> points in spectral scans. Our peak cha...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-06-01
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| Series: | Metabolites |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-1989/12/6/515 |
| _version_ | 1797484461867139072 |
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| author | Robert M. Flight Joshua M. Mitchell Hunter N. B. Moseley |
| author_facet | Robert M. Flight Joshua M. Mitchell Hunter N. B. Moseley |
| author_sort | Robert M. Flight |
| collection | DOAJ |
| description | 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 <i>m</i>/<i>z</i> 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). |
| first_indexed | 2024-03-09T23:04:47Z |
| format | Article |
| id | doaj.art-42860590aa964706ad90e15f4fbdbc7a |
| institution | Directory Open Access Journal |
| issn | 2218-1989 |
| language | English |
| last_indexed | 2024-03-09T23:04:47Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metabolites |
| spelling | doaj.art-42860590aa964706ad90e15f4fbdbc7a2023-11-23T17:55:56ZengMDPI AGMetabolites2218-19892022-06-0112651510.3390/metabo12060515Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry ExperimentsRobert M. Flight0Joshua M. Mitchell1Hunter N. B. Moseley2Markey Cancer Center, University of Kentucky, Lexington, KY 40536, USAMarkey Cancer Center, University of Kentucky, Lexington, KY 40536, USAMarkey Cancer Center, University of Kentucky, Lexington, KY 40536, USAWe 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 <i>m</i>/<i>z</i> 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).https://www.mdpi.com/2218-1989/12/6/515Fourier transform mass spectrometryorbitrapscan-centric peak characterizationFellgett’s advantageinterferogramsfrequency spectrum |
| spellingShingle | Robert M. Flight Joshua M. Mitchell Hunter N. B. Moseley Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry Experiments Metabolites Fourier transform mass spectrometry orbitrap scan-centric peak characterization Fellgett’s advantage interferograms frequency spectrum |
| title | Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry Experiments |
| title_full | Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry Experiments |
| title_fullStr | Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry Experiments |
| title_full_unstemmed | Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry Experiments |
| title_short | Scan-Centric, Frequency-Based Method for Characterizing Peaks from Direct Injection Fourier Transform Mass Spectrometry Experiments |
| title_sort | scan centric frequency based method for characterizing peaks from direct injection fourier transform mass spectrometry experiments |
| topic | Fourier transform mass spectrometry orbitrap scan-centric peak characterization Fellgett’s advantage interferograms frequency spectrum |
| url | https://www.mdpi.com/2218-1989/12/6/515 |
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