Beyond the paradigm: Combining mass spectrometry and nuclear magnetic resonance for metabolomics

Darrell D. Marshall, Robert Powers

Research output: Contribution to journalReview articlepeer-review

67 Scopus citations


Metabolomics is undergoing tremendous growth and is being employed to solve a diversity of biological problems from environmental issues to the identification of biomarkers for human diseases. Nuclear magnetic resonance (NMR) and mass spectrometry (MS) are the analytical tools that are routinely, but separately, used to obtain metabolomics data sets due to their versatility, accessibility, and unique strengths. NMR requires minimal sample handling without the need for chromatography, is easily quantitative, and provides multiple means of metabolite identification, but is limited to detecting the most abundant metabolites (⩾1 μM). Conversely, mass spectrometry has the ability to measure metabolites at very low concentrations (femtomolar to attomolar) and has a higher resolution (∼103–104) and dynamic range (∼103–104), but quantitation is a challenge and sample complexity may limit metabolite detection because of ion suppression. Consequently, liquid chromatography (LC) or gas chromatography (GC) is commonly employed in conjunction with MS, but this may lead to other sources of error. As a result, NMR and mass spectrometry are highly complementary, and combining the two techniques is likely to improve the overall quality of a study and enhance the coverage of the metabolome. While the majority of metabolomic studies use a single analytical source, there is a growing appreciation of the inherent value of combining NMR and MS for metabolomics. An overview of the current state of utilizing both NMR and MS for metabolomics will be presented.

Original languageEnglish (US)
Pages (from-to)1-16
Number of pages16
JournalProgress in Nuclear Magnetic Resonance Spectroscopy
StatePublished - May 1 2017

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Nuclear and High Energy Physics
  • Spectroscopy

Fingerprint Dive into the research topics of 'Beyond the paradigm: Combining mass spectrometry and nuclear magnetic resonance for metabolomics'. Together they form a unique fingerprint.

Cite this