Fractional volume integration in two-dimensional NMR spectra: CAKE, a Monte Carlo approach

Journal of Magnetic Resonance

Volumn 192, Issue 2, 2008, Pages 294-301

  Romano, Rocco ^a   Paris, Debora ^b   Acernese, Fausto ^a   Barone, Fabrizio ^a   Motta, Andrea ^b  

^a UNIVERSITY OF SALERNO   (Italy)

^b CNR Consiglio Nazionale delle Ricerche   (Italy)

Author keywords

In phase peaks; Monte Carlo; NMR; Peak symmetry; Structure calculations; Volume integration

Indexed keywords

LORENTZ FORCE; MONTE CARLO METHODS; SIGNAL TO NOISE RATIO; VOLUME FRACTION;

LORENTZ-GAUSS TRANSFORMATION; STRUCTURE CALCULATIONS; VOLUME INTEGRATION;

NUCLEAR MAGNETIC RESONANCE;

ALA PHE ALA; ALA-PHE-ALA; OLIGOPEPTIDE; PROTIRELIN;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; METHODOLOGY; MONTE CARLO METHOD; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MONTE CARLO METHOD; OLIGOPEPTIDES; THYROTROPIN-RELEASING HORMONE;

EID: 44149088308     PISSN: 10907807     EISSN: 10960856     Source Type: Journal    
DOI: 10.1016/j.jmr.2008.03.010     Document Type: Article

References (27)

1. Griffin J.L. Review. The Cinderella story of metabolic profiling: does metabolomics get to go to the functional genomics ball?. Philos. Trans. R. Soc. Lond. B. Biol. Sci. 361 (2006) 147-161
2. Lindon J.C., Holmes E., and Nicholson J.K. Metabonomics in pharmaceutical R&D. FEBS J. 274 (2007) 1140-1151
3. Cavanagh J., Fairbrother W.J., Palmer III A.G., Skelton N.J., and Rance M. Protein NMR Spectroscopy: Principles and Practice. 2nd ed. (2007), Elsevier Academic Press, Burlington, MA, USA
4. Led J.J., and Gesmar H. Quantitative information from complicated nuclear magnetic resonance spectra of biological macromolecules. Methods Enzymol. 239 (1994) 318-345
5. Weiss G.H., Kiefer J.E., and Ferretti J.A. Accuracy and precision in the estimation of peak areas: the effects of apodization. Chemometr. Intell. Lab. Syst. 4 (1988) 223-229
6. Rischel C. Fundamentals of peak integration. J. Magn. Reson. A 116 (1995) 255-258
7. Stoven V., Mikou A., Piveteau D., Guitettet E., and Lallemand J.Y. PARIS, a program for automatic recognition and integration of 2D NMR signals. J. Magn. Reson. 82 (1989) 163-169
8. Shen H., and Poulsen F.M. Toward automated determination of build-up rates of nuclear overhauser effects in proteins using symmetry projection operators. J. Magn. Reson. 89 (1990) 585-588
9. Glaser S., and Kalbitzer H.R. Automated recognition and assessment of cross peaks in two-dimensional NMR spectra of macromolecules. J. Magn. Reson. 74 (1987) 450-463
10. Neidig K.P., and Kalbitzer H.R. Improved representation of two-dimensional NMR spectra by local rescaling. J. Magn. Reson. 88 (1990) 155-161
11. Geyer M., Neidig K.P., and Kalbitzer H.R. Automated peak integration in multidimensional NMR spectra by an optimized iterative segmentation procedure. J. Magn. Reson. B 109 (1995) 31-38
12. Denk W., Baumann R., and Wagner G. Quantitative evaluation of cross-peak intensities by projection of two-dimensional NOE spectra on a linear space spanned by a set of reference resonance lines. J. Magn. Reson. 67 (1986) 386-390
13. Holak T.A., Scarsdale J.N., and Prestegard J.H. A simple method for quantitative evaluation of cross-peak intensities in two-dimensional NOE spectra. J. Magn. Reson. 74 (1987) 546-549
14. Eccles C., Guntert P., Billeter M., and Wüthrich K. Efficient analysis of protein 2D NMR spectra using the software packageEASY. J. Biomol. NMR 1 (1991) 111-118
15. Gesmar H., Nielsen P.F., and Led J.J. Simple least-squares estimation of intensities of overlapping signals in 2D NMR spectra. J. Magn. Reson. B 103 (1994) 10-18
16. Ernst R.R., Bodenhausen G., and Wokaun A. Principles of Nuclear Magnetic Resonance in One and Two Dimensions (1987), Clarendon Press, Oxford
17. Koradi R., Billeter M., Engeli M., Güntert P., and Wüthrich K. Automated peak picking and peak integration in macromolecular NMR spectra using AUTOPSY. J. Magn. Reson. 135 (1998) 288-297
18. Griesinger C., Otting G., Wüthrich K., and Ernst R.R. Clean TOCSY for proton spin system identification in macromolecules. J. Am. Chem. Soc. 110 (1988) 7870-7872
19. Hwang T.-L., and Shaka A.J. Water suppression that works: excitation sculpting using arbitrary waveforms and pulse field gradients. J. Magn. Reson. 112 (1995) 275-279
20. Bax A., and Davis D. MLEV-17 based two-dimensional homonuclear magnetization transfer spectroscopy. J. Magn. Reson. 65 (1985) 355-360
21. Cobas J.C., and Sardina F.J. Nuclear magnetic resonance data processing. MestRe-C: a software package for desktop computers. Concepts Magn. Reson. 19A (2003) 80-96
22. Led J.J., and Gesmar H. Application of the linear prediction method to NMR spectroscopy. Chem. Rev. 91 (1991) 1413-1426
23. Gesmar H., Led J.J., and Abildgaard F. Improved methods for quantitative spectral analysis of NMR data. Prog. NMR Spectrosc. 22 (1990) 255-288
24. Lindon J.C., and Ferrige A.G. Digitisation and data processing in Fourier transform NMR. Prog. NMR Spectrosc. 14 (1980) 27-66
25. Pearson G.A. Optimization of Gaussian resolution enhancement. J. Magn. Reson. 74 (1987) 541-545
26. Rubinstein R.Y. Simulation and the Monte Carlo Method (1981), Wiley, New York, NY
27. Kalos M.H., and Whitlock P.A. Monte Carlo Methods, Basics vol. 1 (1986), Wiley, New York, NY