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Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Metabolite Annotation

ABSTRACT: Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass spectrometry (MS) are among the highest-performing analytical platforms in metabolomics. Their high mass measurement accuracy and mass resolving power enable detailed investigation of biological metabolomes. Non-targeted MS experiments, however, yield extremely complex datasets that make metabolite annotation very challenging, if not impossible. High-resolution accurate mass measurements greatly facilitate this process by reducing mass errors and spectral overlaps. When applied together 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 two leading analytical MS platforms, 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 formulae in metabolite annotation.

ORGANISM(S): Caenorhabditis Elegans C. Elegans

TISSUE(S): Worms

SUBMITTER: Danning Huang

PROVIDER: ST001778 | MetabolomicsWorkbench | Wed May 05 00:00:00 BST 2021

REPOSITORIES: MetabolomicsWorkbench

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