Metaboquant: A tool combining individual peak calibration and outlier detection for accurate metabolite quantification in 1D1H and1H-13C HSQC NMR spectra

BioTechniques

Volumn 54, Issue 5, 2013, Pages 251-256

  Klein, Matthias S ^a   Oefner, Peter J ^a   Gronwald, Wolfram ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

Computer program; Metabolites; NMR; Quantification

Indexed keywords

3 HYDROXYBUTYRIC ACID; ACETIC ACID; ALANINE; BETAINE; CREATINE PHOSPHATE; CREATININE; HISTIDINE; LACTIC ACID; TISSUE EXTRACT;

ALGORITHM; ARTICLE; BODY FLUID; CALIBRATION; CARBON NUCLEAR MAGNETIC RESONANCE; COMPUTER PROGRAM; HETERONUCLEAR SINGLE QUANTUM COHERENCE; HUMAN; LATIN SQUARE DESIGN; METABOLITE; METABOQUANT; PERFORMANCE; PROTON NUCLEAR MAGNETIC RESONANCE; RELIABILITY; SPIKE; VALIDATION PROCESS;

CALIBRATION; CARBON ISOTOPES; INTERNET; METABOLOMICS; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; REGRESSION ANALYSIS; SOFTWARE; USER-COMPUTER INTERFACE;

EID: 84877841912     PISSN: 07366205     EISSN: 19409818     Source Type: Journal    
DOI: 10.2144/000114026     Document Type: Article

References (18)

1. Nicholson, J.K. and J.C. Lindon. 2008. Systems biology: metabonomics. Nature 455:1054-1056.
2. Weljie, A.M., J. Newton, P. Mercier, E. Carlson, and C.M. Slupsky. 2006. Targeted profiling: quantitative analysis of 1H NMR metabolomics data. Anal. Chem. 78:4430-4442.
3. Gronwald, W., M.S. Klein, H. Kaspar, S.R. Fagerer, N. Nürnberger, K. Dettmer, T. Bertsch, and P.J. Oefner. 2008. Urinary metabolite quantification employing 2D NMR spectroscopy. Anal. Chem. 80:9288-9297.
4. Mierisová, S. and M. Ala-Korpela. 2001. MR spectroscopy quantitation: a review of frequency domain methods. NMR Biomed. 14:247-259.
5. Lewis, I.A., S.C. Schommer, B. Hodis, K.A. Robb, M. Tonelli, W.M. Westler, M.R. Sussman, and J.L. Markley. 2007. Method for determining molar concentrations of metabolites in complex solutions from two-dimensional 1H-13C NMR spectra. Anal. Chem. 79:9385-9390
6. Rai, R.K., P. Tripathi, and N. Sinha. 2009. Quantification of metabolites from two-dimensional nuclear magnetic resonance spectroscopy: application to human urine samples. Anal. Chem. 81:10232-10238.
7. Hu, K., W.M. Westler, and J.L. Markley. 2011. Simultaneous quantification and identification of individual chemicals in metabolite mixtures by two-dimensional extrapolated time-zero (1)H-(13)C HSQC (HSQC(0)). J. Am. Chem. Soc. 133:1662-1665.
8. Miyataka, H., T. Ozaki, and S. Himeno. 2007. Effect of pH on 1H-NMR spectroscopy of mouse urine. Biol. Pharm. Bull. 30:667-670.
9. DeMarco, T. 1979. Structured Analysis and System Specification. Prentice Hall, Upper Saddle River, NJ, USA.
10. Rumbaugh, J., I. Jacobson, and G. Booch. 2004. Unified Modeling Language Reference Manual, The (2nd Edition). Pearson Higher Education.
11. Xia, J., T. Bjorndahl, P. Tang, and D. Wishart. 2008. MetaboMiner - semi-automated identification of metabolites from 2D NMR spectra of complex biofluids. BMC Bioinformatics 9:507.
12. Bland, J.M. and D.G. Altman. 1986. Statistical methods for assessing agreement between two methods of clinical measurement. Lancet 1:307-310.
13. Kohl, S.M., M.S. Klein, J. Hochrein, P.J. Oefner, R. Spang, and W. Gronwald. 2012. State-of-the art data normalization methods improve NMR-based metabolomic analysis. Metabolomics 8:146-160.
14. Klein, M.S., M.F. Almstetter, G. Schlamberger, N. Nürnberger, K. Dettmer, P.J. Oefner, H.H.D. Meyer, S. Wiedemann, and W. Gronwald. 2010. Nuclear magnetic resonance and mass spectrometry-based milk metabolomics in dairy cows during early and late lactation. J. Dairy Sci. 93:1539-1550.
15. Klein, M.S., C. Dorn, M. Saugspier, C. Hellerbrand, P.J. Oefner, and W. Gronwald. 2011. Discrimination of steatosis and NASH in mice using nuclear magnetic resonance spectroscopy. Metabolomics 7:237-246.
16. Gronwald, W., M.S. Klein, R. Zeltner, B.-D. Schulze, S.W. Reinhold, M. Deutschmann, A.-K. Immervoll, C.A. Böger, et al. 2011. Detection of autosomal dominant polycystic kidney disease byNMR spectroscopic fingerprinting of urine. Kidney Int. 79:1244-1253.
17. Klein, M.S., N. Buttchereit, S.P. Miemczyk, A.-K. Immervoll, C. Louis, S. Wiedemann, W. Junge, G. Thaller, et al. 2012. NMR metabolomic analysis of dairy cows reveals milk glycerophosphocholine to phosphocholine ratio as prognostic biomarker for risk of ketosis. J. Proteome Res. 11:1373-1381.
18. Zacharias, H., G. Schley, J. Hochrein, M.S. Klein, C. Köberle, K.-U. Eckardt, C. Willam, P.J. Oefner, and W. Gronwald. 2012. Analysis of human urine reveals metabolic changes related to the development of acute kidney injury following cardiac surgery. Metabolomics Online First Article: doi:10.1007/s11306-012-0479-4.