title: Identification of metabolites from 2D (1)H-(13)C HSQC NMR using peak correlation plots.
abstract: BACKGROUND
  Identification of individual components in complex mixtures is an important and sometimes daunting task in several research areas like metabolomics and natural product studies. NMR spectroscopy is an excellent technique for analysis of mixtures of organic compounds and gives a detailed chemical fingerprint of most individual components above the detection limit. For the identification of individual metabolites in metabolomics, correlation or covariance between peaks in (1)H NMR spectra has previously been successfully employed. Similar correlation of 2D (1)H-(13)C Heteronuclear Single Quantum Correlation spectra was recently applied to investigate the structure of heparine. In this paper, we demonstrate how a similar approach can be used to identify metabolites in human biofluids (post-prostatic palpation urine).
  
  
  RESULTS
  From 50 (1)H-(13)C Heteronuclear Single Quantum Correlation spectra, 23 correlation plots resembling pure metabolites were constructed. The identities of these metabolites were confirmed by comparing the correlation plots with reported NMR data, mostly from the Human Metabolome Database.
  
  
  CONCLUSIONS
  Correlation plots prepared by statistically correlating (1)H-(13)C Heteronuclear Single Quantum Correlation spectra from human biofluids provide unambiguous identification of metabolites. The correlation plots highlight cross-peaks belonging to each individual compound, not limited by long-range magnetization transfer as conventional NMR experiments.
authors.affiliation: Department of Chemistry, Umeå University, Umeå, Sweden. tommy.oman@ltu.se.
authors.forename: Tommy
authors.initials: T
authors.lastname: Öman
authors.affiliation: MI Lab, Department of Circulation and Medical Imaging, Norwegian University of Science and Technology (NTNU), Trondheim, Norway. may-britt.tessem@ntnu.no.|St. Olavs Hospital, Trondheim University Hospital, Trondheim, Norway. may-britt.tessem@ntnu.no.
authors.forename: May-Britt
authors.initials: MB
authors.lastname: Tessem
authors.affiliation: MI Lab, Department of Circulation and Medical Imaging, Norwegian University of Science and Technology (NTNU), Trondheim, Norway. tone.f.bathen@ntnu.no.|St. Olavs Hospital, Trondheim University Hospital, Trondheim, Norway. tone.f.bathen@ntnu.no.
authors.forename: Tone F
authors.initials: TF
authors.lastname: Bathen
authors.affiliation: Department of Urology, St. Olavs Hospital, Trondheim University Hospital, Trondheim, Norway. helena.bertilsson@ntnu.no.|Department of Cancer Research and Molecular Medicine, NTNU, Trondheim, Norway. helena.bertilsson@ntnu.no.
authors.forename: Helena
authors.initials: H
authors.lastname: Bertilsson
authors.affiliation: Department of Urology, St. Olavs Hospital, Trondheim University Hospital, Trondheim, Norway. anders.angelsen@ntnu.no.|Department of Cancer Research and Molecular Medicine, NTNU, Trondheim, Norway. anders.angelsen@ntnu.no.
authors.forename: Anders
authors.initials: A
authors.lastname: Angelsen
authors.affiliation: Department of Chemistry, Umeå University, Umeå, Sweden. mattias.hedenstrom@chem.umu.se.
authors.forename: Mattias
authors.initials: M
authors.lastname: Hedenström
authors.affiliation: MR Core Facility, Department of Circulation and Medical Imaging, NTNU, Trondheim, Norway. trygve.andreassen@ntnu.no.
authors.forename: Trygve
authors.initials: T
authors.lastname: Andreassen
mesh_terms: D002247:Carbon Isotopes / Q000032:analysis*; D062126:Databases, Chemical; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008297:Male; D055432:Metabolomics / Q000379:methods*; D010173:Palpation; D011467:Prostate / Q000378:metabolism / Q000473:pathology*; D016482:Urinalysis / Q000379:methods*
chemical_list: D002247:Carbon Isotopes