Untargeted Metabolomics

Untargeted analysis is one of the major approaches used in the metabolomics field. In this traditional approach, the complex data are acquired by MS or NMR and then analyzed by multivariate statistical analysis after subjecting the data to preprocessing steps such as baseline correction, peak alignment and background or solvent peak removal, if necessary. Subsequently, metabolite features that distinguish sample classes are identified and then the structures of distinguishing metabolic features are established.

Our center provides the following MS- and NMR-based global analysis services through its major center at SLU or its two satellite centers at the UW main campus. For additional information about costs, please check assays & fees.

Global NMR Profiling
Relative quantitation of multiple classes of metabolites

  • Zhang, J., Bowers, J., Liu, L., Wei, S., Nagana Gowda, G.A., Hammoud, Z., Raftery, D.: Esophageal Cancer Metabolite Biomarkers Detected by LC-MS and NMR Methods. PlosOne. 2012, 7:e30181. PMCID: PMC3264576.
HILIC-MS Aqueous Global Profiling
Relative quantitation of ~1000 MS features (metabolic profiling) and putative annotation of up to ~400 aqueous metabolites in complex biological samples (biofluids, cell & tissue extracts). Details here.

  • Ederer, K.; Jin, K.; Bouslog, S.; Wang, L.; Gorman, G.; Rowe, G.; Abadir, P.; Raftery, D.; Moellering, D.; Promislow, D.; et al. Age- and Genotype-Specific Effects of the Angiotensin-Converting Enzyme Inhibitor Lisinopril on Mitochondrial and Metabolic Parameters in Drosophila Melanogaster. Int. J. Mol. Sci. 2018, 19 (11), 3351. https://doi.org/10.3390/ijms19113351.
HPLC-MS Lipids Global Profiling
Relative quantitation of ~1000 MS features (metabolic profiling) and putative annotation of up to ~400 lipids in complex biological samples (biofluids, cell & tissue extracts). Details here.

  • Wang, D.F.; Cheng, L.; Fei, Q.; Gu, H.; Raftery, D.; Cao, B.; Zhang, C.; Sun, X.; Yan, J.; Cui, J.Y.; Wang, J. Metabolic Profiling Identifies Phospholipids as Potential Serum Biomarkers for Schizophrenia, Psychiatry Res. 2018, 272, 18-29. https://doi.org/10.1007/s00216-014-8255-0.
Global GC-MS Profiling
Relative quantitation of >600 MS features after MSTFA or MTBSTFA chemical derivatization, and annotation of up to ~200 aqueous metabolites from primary metabolism, including carbohydrates and sugar phosphates, amino acids, hydroxyl acids, free fatty acids, purines, pyrimidines, and aromatic metabolites.

  • Hallan; S.; Afkarian; M.; Zelnick; L.R.; Kestenbaum; B.; Sharma; S.; Saito; R.; Darshi; M.; Barding; G.; Raftery; D.; Ju; W.; Kretzler; M.; Sharma; K.; de Boer I.H.; Metabolomics and Gene Expression Analysis Reveal Down-regulation of the Citric Acid (TCA) Cycle in Non-diabetic CKD Patients. EBioMedicine. 2017, 26, 68-77. https://doi.org/10.1016/j.ebiom.2017.10.027.
Unknown Compound Identification
Identification of metabolites in complex biological samples by LC-MS/MS and NMR analyses. Details here.

  • Carnevale Neto, F.; Andréo, M. A.; Raftery, D.; Lopes, J. L. C.; Lopes, N. P.; Castro-Gamboa, I.; Lameiro de Noronha Sales Maia, B. H.; Costa, E. V.; Vessecchi, R. Characterization of Aporphine Alkaloids by Electrospray Ionization Tandem Mass Spectrometry and Density Functional Theory Calculations. Rapid Commun. Mass Spectrom. 2019https://doi.org/10.1002/rcm.8533.