Combining Mass Spectrometry and NMR Improves Metabolite Detection and Annotation

Fatema Bhinderwala, Nishikant Wase, Concetta C DiRusso, Robert Powers

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Despite inherent complementarity, nuclear magnetic resonance spectroscopy (NMR) and mass spectrometry (MS) are routinely separately employed to characterize metabolomics samples. More troubling is the erroneous view that metabolomics is better served by exclusively utilizing MS. Instead, we demonstrate the importance of combining NMR and MS for metabolomics by using small chemical compound treatments of Chlamydomonas reinhardtii as an illustrative example. A total of 102 metabolites were detected (82 by gas chromatography-MS, 20 by NMR, and 22 by both techniques). Out of these, 47 metabolites of interest were identified: 14 metabolites were uniquely identified by NMR, and 16 metabolites were uniquely identified by GC-MS. A total of 17 metabolites were identified by both NMR and GC-MS. In general, metabolites identified by both techniques exhibited similar changes upon compound treatment. In effect, NMR identified key metabolites that were missed by MS and enhanced the overall coverage of the oxidative pentose phosphate pathway, Calvin cycle, tricarboxylic acid cycle, and amino acid biosynthetic pathways that informed on pathway activity in central carbon metabolism, leading to fatty-acid and complex-lipid synthesis. Our study emphasizes a prime advantage of combining multiple analytical techniques: the improved detection and annotation of metabolites.

Original languageEnglish (US)
Pages (from-to)4017-4022
Number of pages6
JournalJournal of proteome research
Volume17
Issue number11
DOIs
StatePublished - Nov 2 2018

Fingerprint

Metabolites
Nuclear magnetic resonance spectroscopy
Mass spectrometry
Mass Spectrometry
Magnetic Resonance Spectroscopy
Metabolomics
Chlamydomonas reinhardtii
Pentose Phosphate Pathway
Citric Acid Cycle
Biosynthetic Pathways
Photosynthesis
Pentoses
Gas Chromatography-Mass Spectrometry
Chemical compounds
Fatty Acids
Carbon
Metabolism
Gas chromatography
Lipids
Amino Acids

ASJC Scopus subject areas

  • Biochemistry
  • Chemistry(all)

Cite this

Combining Mass Spectrometry and NMR Improves Metabolite Detection and Annotation. / Bhinderwala, Fatema; Wase, Nishikant; DiRusso, Concetta C; Powers, Robert.

In: Journal of proteome research, Vol. 17, No. 11, 02.11.2018, p. 4017-4022.

Research output: Contribution to journalArticle

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