Simultaneous phase and scatter correction for NMR datasets

Chemometrics and Intelligent Laboratory Systems

Volumn 131, Issue , 2014, Pages 1-6

  Worley, Bradley ^a   Powers, Robert ^a  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

MSC; NMR; PCA; Phase scatter correction; PLS; SNV

Indexed keywords

ALGORITHM; ANALYTICAL ERROR; ARTICLE; CHEMOMETRIC ANALYSIS; CHEMOMETRICS; DILUTION; FOURIER TRANSFORMATION; METABOLOMICS; MONTE CARLO METHOD; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; PROBABILITY; PROTON NUCLEAR MAGNETIC RESONANCE; RADIATION SCATTERING; RADIOISOTOPE DECAY;

EID: 84890216976     PISSN: 01697439     EISSN: 18733239     Source Type: Journal    
DOI: 10.1016/j.chemolab.2013.11.005     Document Type: Article

References (27)

1. Worley B., Powers R. Multivariate analysis in metabolomics. Curr. Metabolomics 2013, 1:92-107.
2. Zhang B., Powers R. Using NMR-based metabolomics to study the regulation of biofilm formation. Future Med. Chem. 2012, 4:1273-1306.
3. Gebregiworgis T., Powers R. Application of NMR metabolomics to search for human disease biomarkers. Comb. Chem. High Throughput Screen. 2012, 15:595-610.
4. Powers R. NMR metabolomics and drug discovery. Magn. Reson. Chem. 2009, 47:S2-S11.
5. Jolliffe I.T. Principal Component Analysis 2002, Springer, New York. 2nd ed.
6. Wold S., Sjostrom M., Eriksson L. PLS-regression: a basic tool of chemometrics. Chemometr. Intell. Lab. 2001, 58:109-130.
7. Worley B., Halouska S., Powers R. Utilities for quantifying separation in PCA/PLSA-DA scores. Anal. Biochem. 2013, 433:102-104.
8. Goodacre R., Broadhurst D., Smilde A.K., Kristal B.S., Baker J.D., Beger R., Bessant C., Connor S., Calmani G., Craig A., Ebbels T., Kell D.B., Manetti C., Newton J., Paternostro G., Somorjai R., Sjostrom M., Trygg J., Wulfert F. Proposed minimum reporting standards for data analysis in metabolomics. Metabolomics 2007, 3:231-241.
9. Craig A., Cloareo O., Holmes E., Nicholson J.K., Lindon J.C. Scaling and normalization effects in NMR spectroscopic metabonomic data sets. Anal. Chem. 2006, 78:2262-2267.
10. Levitt M.H. Spin Dynamics: Basics of Nuclear Magnetic Resonance 2008, John Wiley & Sons, Chichester, England; Hoboken, NJ. 2nd ed.
11. Chylla R.A., Volkman B.F., Markley J.L. Practical model fitting approaches to the direct extraction of NMR parameters simultaneously from all dimensions of multidimensional NMR spectra. J. Biomol. NMR 1998, 12:277-297.
12. Siegel M.M. The use of the modified simplex-method for automatic phase correction in Fourier-transform nuclear magnetic-resonance spectroscopy. Anal. Chim. Acta Comp. 1981, 5:103-108.
13. Craig E.C., Marshall A.G. Automated phase correction of FT NMR-spectra by means of phase measurement based on dispersion versus absorption relation (DISPA). J. Magn. Reson. 1988, 76:458-475.
14. Heuer A. A new algorithm for automatic phase correction by symmetrizing lines. J. Magn. Reson. 1991, 91:241-253.
15. Brown D.E., Campbell T.W., Moore R.N. Automated phase correction of FT NMR-spectra by baseline optimization. J. Magn. Reson. 1989, 85:15-23.
16. Chen L., Weng Z.Q., Goh L.Y., Garland M. An efficient algorithm for automatic phase correction of NMR spectra based on entropy minimization. J. Magn. Reson. 2002, 158:164-168.
17. Dieterle F., Ross A., Schlotterbeck G., Senn H. Probabilistic quotient normalization as robust method to account for dilution of complex biological mixtures. Application in H-1 NMR metabonomics. Anal. Chem. 2006, 78:4281-4290.
18. Torgrip R.J.O., Aberg K.M., Alm E., Schuppe-Koistinen I., Lindberg J. A note on normalization of biofluid 1D H-1-NMR data. Metabolomics 2008, 4:114-121.
19. Fearn T., Riccioli C., Garrido-Varo A., Guerrero-Ginel J.E. On the geometry of SNV and MSC. Chemometr. Intell. Lab. 2009, 96:22-26.
20. Halouska S., Fenton R.J., Barletta R.G., Powers R. Predicting the in vivo mechanism of action for drug leads using NMR metabolomics. ACS Chem. Biol. 2012, 7:166-171.
21. Delaglio F., Grzesiek S., Vuister G.W., Zhu G., Pfeifer J., Bax A. NMRPipe - a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR 1995, 6:277-293.
22. Eaton J.W., Bateman D., Hauberg S. GNU Octave Manual Version 3 2008, Network Theory Limited.
23. Koutroumbas K., Theodoridis S. Pattern Recognition 2006, Elsevier/Academic Press, Amsterdam, Boston. 3rd ed.
24. Ulrich E.L., Akutsu H., Doreleijers J.F., Harano Y., Ioannidis Y.E., Lin J., Livny M., Mading S., Maziuk D., Miller Z., Nakatani E., Schulte C.F., Tolmie D.E., Wenger R.K., Yao H.Y., Markley J.L. BioMagResBank. Nucleic Acids Res. 2008, 36:D402-D408.
25. Marquardt D.W. An algorithm for least-squares estimation of nonlinear parameters. J. Soc. Ind. Appl. Math. 1963, 11:431-441.
26. Kjeldahl K., Bro R. Some common misunderstandings in chemometrics. J. Chemometr. 2010, 24:558-564.
27. Hu H.T., Van Q.N., Mandelshtam V.A., Shaka A.J. Reference deconvolution, phase correction, and line listing of NMR spectra by the 1D filter diagonalization method. J. Magn. Reson. 1998, 134:76-87.