The Strengths and Weaknesses of NMR Spectroscopy and Mass Spectrometry with Particular Focus on Metabolomics Research

Emwas, Abdul‐Hamid

doi:10.1007/978-1-4939-2377-9_13

Cited by 463 publications

(383 citation statements)

References 187 publications

Supporting

Mentioning

377

Contrasting

Unclassified

Order By: Relevance

“…Each has advantages and disadvantages NMR spectroscopy is quantitative and requires less intensive sample preparation making it more reproducible between studies, while MS is inherently more sensitive allowing for the detection of a much larger number of metabolites (Emwas 2015). The complement of metabolites measured by these two methods are not necessarily comparable.…”

Section: Discussionmentioning

confidence: 99%

Applications of metabolomics in the study and management of preeclampsia: a review of the literature

et al. 2017

View full text Add to dashboard Cite

Introduction: Preeclampsia represents a major public health burden worldwide, but predictive and diagnostic biomarkers are lacking. Metabolomics is emerging as a valuable approach to generating novel biomarkers whilst increasing the mechanistic understanding of this complex condition. Objectives: To summarize the published literature on the use of metabolomics as a tool to study preeclampsia. Methods: PubMed and Web of Science were searched for articles that performed metabolomic profiling of human biosamples using either Mass-spectrometry or Nuclear Magnetic Resonance based approaches and which included preeclampsia as a primary endpoint. Results: Twenty-eight studies investigating the metabolome of preeclampsia in a variety of biospecimens were identified. Individual metabolite and metabolite profiles were reported to have discriminatory ability to distinguish preeclamptic from normal pregnancies, both prior to and post diagnosis. Lipids and carnitines were among the most commonly reported metabolites. Further work and validation studies are required to demonstrate the utility of such metabolites as preeclampsia biomarkers. Conclusion: Metabolomic-based biomarkers of preeclampsia have yet to be integrated into routine clinical practice. However, metabolomic profiling is becoming increasingly popular in the study of preeclampsia and is likely to be a valuable tool to better understand the pathophysiology of this disorder and to better classify its subtypes, particularly when integrated with other omic data.

show abstract

Section: Discussionmentioning

confidence: 99%

Applications of metabolomics in the study and management of preeclampsia: a review of the literature

et al. 2017

View full text Add to dashboard Cite

show abstract

“…NMR spectroscopy played a foundational role in the development of metabolomics (95, 96) and has the important advantage (compared to MS-based methods) in that it sees all organic molecules with signal intensities proportional to metabolite concentrations (97). NMR also provides more extensive structural information than MS, which is valuable for unknown identification or(in labeling studies) position-specific isotope enrichment measurements.…”

Section: Nuclear Magnetic Resonancementioning

confidence: 99%

Metabolite Measurement: Pitfalls to Avoid and Practices to Follow

Klein

et al. 2017

Annu. Rev. Biochem.

375

341

View full text Add to dashboard Cite

Metabolites are the small biological molecules involved in energy conversion and biosynthesis. Studying metabolism is inherently challenging due to metabolites’ reactivity, structural diversity, and broad concentration range. Herein, we review the common pitfalls encountered in metabolomics and provide concrete guidelines for obtaining accurate metabolite measurements, focusing on water-soluble primary metabolites. We show how seemingly straightforward sample preparation methods can introduce systematic errors (e.g., owing to interconversion among metabolites) and how proper selection of quenching solvent (e.g., acidic acetonitrile:methanol:water) can mitigate such problems. We discuss the specific strengths, pitfalls, and best practices for each common analytical platform: liquid chromatography-mass spectrometry (LC-MS), gas chromatography-mass spectrometry (GC-MS), nuclear magnetic resonance (NMR), and enzyme assays. Together this information provides a pragmatic knowledge base for carrying out biologically informative metabolite measurements.

show abstract

“…Liquid chromatography coupled mass spectrometry (LC/MS) is much more sensitive and convenient than NMR and has been extensively used for identification and characterization of metabolites and degradation products in pharmaceutical and agrochemical studies (Emwas 2015; Wen and Zhu 2015; Harir et al 2013). Because most metabolites and degradation products structurally resemble the parent compound, fragmentation information obtained from the parent compound usually facilitates the structural characterization of these related unknowns.…”

Section: Introductionmentioning

confidence: 99%

Structure elucidation of metabolite x17299 by interpretation of mass spectrometric data

et al. 2017

View full text Add to dashboard Cite

IntroductionA major bottleneck in metabolomic studies is metabolite identification from accurate mass spectrometric data. Metabolite x17299 was identified in plasma as an unknown in a metabolomic study using a compound-centric approach where the associated ion features of the compound were used to determine the true molecular mass.ObjectivesThe aim of this work is to elucidate the chemical structure of x17299, a new compound by de novo interpretation of mass spectrometric data.MethodsAn Orbitrap Elite mass spectrometer was used for acquisition of mass spectra up to MS4 at high resolution. Synthetic standards of N,N,N-trimethyl-l-alanyl-l-proline betaine (l,l-TMAP), a diastereomer, and an enantiomer were chemically prepared.ResultsThe planar structure of x17299 was successfully proposed by de novo mechanistic interpretation of mass spectrometric data without any laborious purification and nuclear magnetic resonance spectroscopic analysis. The proposed structure was verified by deuterium exchanged mass spectrometric analysis and confirmed by comparison to a synthetic standard. Relative configuration of x17299 was determined by direct chromatographic comparison to a pair of synthetic diastereomers. Absolute configuration was assigned after derivatization of x17299 with a chiral auxiliary group followed by its chromatographic comparison to a pair of synthetic standards.ConclusionThe chemical structure of metabolite x17299 was determined to be l,l-TMAP.Electronic supplementary materialThe online version of this article (doi:10.1007/s11306-017-1231-x) contains supplementary material, which is available to authorized users.

show abstract

The Strengths and Weaknesses of NMR Spectroscopy and Mass Spectrometry with Particular Focus on Metabolomics Research

Cited by 463 publications

References 187 publications

Applications of metabolomics in the study and management of preeclampsia: a review of the literature

Applications of metabolomics in the study and management of preeclampsia: a review of the literature

Metabolite Measurement: Pitfalls to Avoid and Practices to Follow

Structure elucidation of metabolite x17299 by interpretation of mass spectrometric data

Contact Info

Product

Resources

About