التفاصيل البيبلوغرافية
| العنوان: |
Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Putative Metabolite Annotation |
| المؤلفون: |
Danning Huang (6939677), Marcos Bouza (4918693), David A. Gaul (2736385), Franklin E. Leach (2334445), I. Jonathan Amster (2068546), Frank C. Schroeder (159898), Arthur S. Edison (159894), Facundo M. Fernández (1583692) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biochemistry, Medicine, Physiology, Biotechnology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, various experimental conditions, relative isotopic abundance, correct elemental formulas, candidate elemental formula, automatic gain control, 75 – 466, 5 × 10, 104 investigated metabolites, improved annotation certainty, metabolite annotation pipeline, make metabolite annotation, direct infusion ft, 12t solarix ft, orbitrap mass spectrometry, targeted metabolomics experiments, 18 , 13 , reducing mass errors, icr mass spectrometers, orbitrap ms platform, 1 , metabolite annotation |
| الوصف: |
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 × 10 4 , 1 × 10 5 , 5 × 10 5 ) 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. 13 C 1 and 18 O 1 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. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| العلاقة: |
https://figshare.com/articles/journal_contribution/Comparison_of_High-Resolution_Fourier_Transform_Mass_Spectrometry_Platforms_for_Putative_Metabolite_Annotation/16540286Test |
| DOI: |
10.1021/acs.analchem.1c02224.s001 |
| الإتاحة: |
https://doi.org/10.1021/acs.analchem.1c02224.s001Test |
| حقوق: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.48B37B5C |
| قاعدة البيانات: |
BASE |
