Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Putative Metabolite AnnotationClick to copy article linkArticle link copied!
- Danning HuangDanning HuangSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United StatesMore by Danning Huang
- Marcos BouzaMarcos BouzaSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United StatesMore by Marcos Bouza
- David A. GaulDavid A. GaulSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United StatesMore by David A. Gaul
- Franklin E. Leach IIIFranklin E. Leach, IIIDepartment of Environmental Health Science, University of Georgia, Athens, Georgia 30602, United StatesMore by Franklin E. Leach, III
- I. Jonathan AmsterI. Jonathan AmsterDepartment of Chemistry, University of Georgia, Athens, Georgia 30602, United StatesMore by I. Jonathan Amster
- Frank C. SchroederFrank C. SchroederBoyce Thompson Institute and Department to Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United StatesMore by Frank C. Schroeder
- Arthur S. EdisonArthur S. EdisonDepartments of Genetics and Biochemistry and Molecular Biology, Complex Carbohydrate Research Center, University of Georgia, Athens, Georgia 30602, United StatesMore by Arthur S. Edison
- Facundo M. Fernández*Facundo M. Fernández*Email: [email protected]. Phone: 404-385-4432. Fax: 404-894-7452.School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United StatesMore by Facundo M. Fernández
Abstract
Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass spectrometry (MS) are among the highest-performing analytical platforms used in metabolomics. Non-targeted metabolomics experiments, however, yield extremely complex datasets that make metabolite annotation very challenging and sometimes impossible. The high-resolution accurate mass measurements of the leading MS platforms greatly facilitate this process by reducing mass errors and spectral overlaps. When high resolution is combined with relative isotopic abundance (RIA) measurements, heuristic rules, and constraints during searches, the number of candidate elemental formula(s) can be significantly reduced. Here, we evaluate the performance of Orbitrap ID-X and 12T solariX FT-ICR mass spectrometers in terms of mass accuracy and RIA measurements and how these factors affect the assignment of the correct elemental formulas in the metabolite annotation pipeline. Quality of the mass measurements was evaluated under various experimental conditions (resolution: 120, 240, 500 K; automatic gain control: 5 × 104, 1 × 105, 5 × 105) for the Orbitrap MS platform. High average mass accuracy (<1 ppm for UPLC-Orbitrap MS and <0.2 ppm for direct infusion FT-ICR MS) was achieved and allowed the assignment of correct elemental formulas for over 90% (m/z 75–466) of the 104 investigated metabolites. 13C1 and 18O1 RIA measurements further improved annotation certainty by reducing the number of candidates. Overall, our study provides a systematic evaluation for two leading Fourier transform (FT)-based MS platforms utilized in metabolite annotation and provides the basis for applying these, individually or in combination, to metabolomics studies of biological systems.
Cited By
Smart citations by scite.ai include citation statements extracted from the full text of the citing article. The number of the statements may be higher than the number of citations provided by ACS Publications if one paper cites another multiple times or lower if scite has not yet processed some of the citing articles.
This article is cited by 8 publications.
- Xiaoshan Sun, Yueyi Xia, Xinjie Zhao, Xinxin Wang, Yuqing Zhang, Zhen Jia, Fujian Zheng, Zaifang Li, Xiuqiong Zhang, Chunxia Zhao, Xin Lu, Guowang Xu. Deep Characterization of Serum Metabolome Based on the Segment-Optimized Spectral-Stitching Direct-Infusion Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Approach. Analytical Chemistry 2023, 95
(28)
, 10512-10521. https://doi.org/10.1021/acs.analchem.2c04995
- Robert B. Young, Nasim E. Pica, Hamidreza Sharifan, Huan Chen, Holly K. Roth, Greg T. Blakney, Thomas Borch, Christopher P. Higgins, John J. Kornuc, Amy M. McKenna, Jens Blotevogel. PFAS Analysis with Ultrahigh Resolution 21T FT-ICR MS: Suspect and Nontargeted Screening with Unrivaled Mass Resolving Power and Accuracy. Environmental Science & Technology 2022, 56
(4)
, 2455-2465. https://doi.org/10.1021/acs.est.1c08143
- David Megson, Pennante Bruce-Vanderpuije, Ifeoluwa Grace Idowu, Okon Dominic Ekpe, Courtney D. Sandau. A systematic review for non-targeted analysis of per- and polyfluoroalkyl substances (PFAS). Science of The Total Environment 2025, 960 , 178240. https://doi.org/10.1016/j.scitotenv.2024.178240
- Antonio Dario Troise, Andrea Scaloni. Quantitation of acrylamide in foods by high-resolution mass spectrometry. 2024, 565-579. https://doi.org/10.1016/B978-0-323-99119-3.00014-X
- Shixi Wu, Manabu Fujii, Xin Yang, Qing-Long Fu. Characterization of halogenated organic compounds by the Fourier transform ion cyclotron resonance mass spectrometry: A critical review. Water Research 2023, 246 , 120694. https://doi.org/10.1016/j.watres.2023.120694
- Clarisse Gosset-Erard, Frédéric Aubriet, Emmanuelle Leize-Wagner, Yannis-Nicolas François, Patrick Chaimbault. Hyphenation of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) with separation methods: The art of compromises and the possible - A review. Talanta 2023, 257 , 124324. https://doi.org/10.1016/j.talanta.2023.124324
- Xiaoshan Sun, Zhen Jia, Yuqing Zhang, Xinjie Zhao, Chunxia Zhao, Xin Lu, Guowang Xu. A Strategy for Uncovering the Serum Metabolome by Direct-Infusion High-Resolution Mass Spectrometry. Metabolites 2023, 13
(3)
, 460. https://doi.org/10.3390/metabo13030460
- Martin Lohse, Michael Santangeli, Teresa Steininger-Mairinger, Eva Oburger, Thorsten Reemtsma, Oliver J. Lechtenfeld, Stephan Hann. The effect of root hairs on exudate composition: a comparative non-targeted metabolomics approach. Analytical and Bioanalytical Chemistry 2023, 415
(5)
, 823-840. https://doi.org/10.1007/s00216-022-04475-9
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.