Resolving complex mixtures: Trilinear diffusion data

Journal of Biomolecular NMR

Volumn 58, Issue 4, 2014, Pages 251-257

  Björnerås, Johannes ^a   Botana, Adolfo ^b,c   Morris, Gareth A ^c   Nilsson, Mathias ^c,d  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b AGILENT TECHNOLOGIES   (United Kingdom)

^c UNIVERSITY OF MANCHESTER   (United Kingdom)

^d UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

Diffusion; DOSY; Mixtures; Multivariate; PARAFAC; Relaxation; Trilinear

Indexed keywords

ALGORITHM; BLOOD SAMPLING; CONFERENCE PAPER; DIFFUSION; METABOLOMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PRIORITY JOURNAL; URINALYSIS; ANALYSIS; CHEMISTRY; DRUG MIXTURE; NUCLEAR MAGNETIC RESONANCE; PROCEDURES; THEORETICAL MODEL;

ARANEAE;

DRUG MIXTURE;

COMPLEX MIXTURES; DIFFUSION; MODELS, THEORETICAL; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR;

EID: 84899085562     PISSN: 09252738     EISSN: 15735001     Source Type: Journal    
DOI: 10.1007/s10858-013-9752-8     Document Type: Conference Paper

References (51)

1. Adams RW, Aguilar JA, Cassani J, Morris GA, Nilsson M (2011) Resolving natural product epimer spectra by matrix-assisted DOSY. Org Biomol Chem 9(20):7062-7064
2. Andersson CA, Bro R (2000) The N-way Toolbox for MATLAB. Chemom Intell Lab Syst 52(1):1-4
3. Appellof CJ, Davidson ER (1981) Strategies for analyzing data from video fluorometric monitoring of liquid chromatographic effluents. Anal Chem 53(13):2053-2056. doi: 10.1021/ac00236a025
4. Barbe L, Lundberg E, Oksvold P, Stenius A, Lewin E, Björling E, Asplund A, Pontén F, Brismar H, Uhlén M, Andersson-Svahn H (2008) Toward a confocal subcellular atlas of the human proteome. Mol Cell Proteomics 7(3):499-508. doi: 10.1074/mcp.M700325-MCP200
5. Barjat H, Morris GA, Smart S, Swanson AG, Williams SCR (1995) High-resolution diffusion-ordered 2D spectroscopy (HR-DOSY): a new tool for the analysis of complex mixtures. J Magn Reson B 108(2):170-172
6. Botana A, Aguilar JA, Nilsson M, Morris GA (2011) J-modulation effects in DOSY experiments and their suppression: the Oneshot45 experiment. J Magn Reson 208(2):270-278. doi: 10.1016/j.jmr.2010.11.012
7. Bowyer PJ, Swanson AG, Morris GA (2001) Analyzing and correcting spectrometer temperature sensitivity. J Magn Reson 152(2):234-246
8. Bro R (1997) PARAFAC. Tutorial and applications. Chemom Intell Lab Syst 38(2):149-171
9. Bro R, Viereck N, Toft M, Toft H, Hansen PI, Engelsen SB (2010) Mathematical chromatography solves the cocktail party effect in mixtures using 2D spectra and PARAFAC. Trends Analyt Chem 29(4):281-284. doi: 10.1016/j.trac.2010.01.008
10. Cassani J, Nilsson M, Morris GA (2012) Flavonoid mixture analysis by matrix-assisted diffusion-ordered spectroscopy. J Nat Prod 75(2):131-134
11. Cattell R (1944) "Parallel proportional profiles" and other principles for determining the choice of factors by rotation. Psychometrika 9(4):267-283. doi: 10.1007/bf02288739
12. Colbourne AA, Morris GA, Nilsson M (2011) Local covariance order diffusion-ordered spectroscopy: a powerful tool for mixture analysis. J Am Chem Soc 133(20):7640-7643. doi: 10.1021/ja2004895
13. Day IJ (2011) On the inversion of diffusion NMR data: Tikhonov regularization and optimal choice of the regularization parameter. J Magn Reson 211(2):178-185
14. Delsuc MA, Malliavin TE (1998) Maximum entropy processing of DOSY NMR spectra. Anal Chem 70(10):2146-2148
15. Dyrby M, Petersen M, Whittaker AK, Lambert L, Nørgaard L, Bro R, Engelsen SB (2005) Analysis of lipoproteins using 2D diffusion-edited NMR spectroscopy and multi-way chemometrics. Anal Chim Acta 531(2):209-216. doi: 10.1016/j.aca.2004.10.052
16. Evans R, Haiber S, Nilsson M, Morris GA (2009) Isomer resolution by micelle-assisted diffusion-ordered spectroscopy. Anal Chem 81(11):4548-4550. doi: 10.1021/ac9005777
17. Geiger T, Wehner A, Schaab C, Cox J, Mann M (2012) Comparative proteomic analysis of eleven common cell lines reveals ubiquitous but varying expression of most proteins. Mol Cell Proteomics 11(3). doi: 10.1074/mcp.M111.014050
18. Harshman R (1970) Foundations of the PARAFAC procedure. UCLA Work Papers Phon 16:1-84
19. Hoffman RE, Arzuan H, Pemberton C, Aserin A, Garti N (2008) High-resolution NMR "chromatography" using a liquids spectrometer. J Magn Reson 194(2):295-299
20. Istratov AA, Vyvenko OF (1999) Exponential analysis in physical phenomena. Rev Sci Instrum 70(2):1233-1257
21. Johnson CS Jr (1999) Diffusion ordered nuclear magnetic resonance spectroscopy: principles and applications. Prog Nucl Magn Reson Spectrosc 34(3-4):203-256
22. Kavakka JS, Parviainen V, Wähälä K, Kilpeläinen I, Heikkinen S (2010) Enhanced chromatographic NMR with polyethyleneglycol. A novel resolving agent for diffusion ordered spectroscopy. Magn Reson Chem 48(10):777-781. doi: 10.1002/mrc.2660
23. Khajeh M, Botana A, Bernstein MA, Nilsson M, Morris GA (2010) Reaction kinetics studied using diffusion-ordered spectroscopy and multiway chemometrics. Anal Chem 82(5):2102-2108. doi: 10.1021/ac100110m
24. Morris GA (2007) Diffusion-ordered spectroscopy. In: Harris RK, Wasylishen RE (eds) Encyclopedia of magnetic resonance. Wiley, Chichester. doi: 10.1002/9780470034590.emrstm0119.pub2
25. Morris KF, Johnson CS (1993) Resolution of discrete and continuous molecular size distributions by means of diffusion-ordered 2D NMR spectroscopy. J Am Chem Soc 115(10):4291-4299
26. Morris KF, Stilbs P, Johnson CS (1994) Analysis of mixtures based on molecular-size and hydrophobicity by means of diffusion-ordered 2D NMR. Anal Chem 66(2):211-215. doi: 10.1021/ac00074a006
27. Morris GA, Barjat H, Home TJ (1997) Reference deconvolution methods. Prog Nucl Magn Reson Spectrosc 31(2-3):197-257
28. Nilsson M (2009) The DOSY toolbox: a new tool for processing PFG NMR diffusion data. J Magn Reson 200(2):296-302
29. Nilsson M, Morris GA (2006) Correction of systematic errors in CORE processing of DOSY data. Magn Reson Chem 44(7):655-660. doi: 10.1002/mrc.1805
30. Nilsson M, Morris GA (2007) Improved DECRA processing of DOSY data: correcting for non-uniform field gradients. Magn Reson Chem 45(8):656-660. doi: 10.1002/mrc.2023
31. Nilsson M, Morris GA (2008) Speedy component resolution: an improved tool for processing diffusion-ordered spectroscopy data. Anal Chem 80(10):3777-3782. doi: 10.1021/ac7025833
32. Nilsson M, Connell MA, Davis AL, Morris GA (2006) Biexponential fitting of diffusion-ordered NMR data: practicalities and limitations. Anal Chem 78(9):3040-3045
33. Nilsson M, Botana A, Morris GA (2009a) T1-diffusion-ordered spectroscopy: nuclear magnetic resonance mixture analysis using parallel factor analysis. Anal Chem 81(19):8119-8125. doi: 10.1021/ac901321w
34. Nilsson M, Khajeh M, Botana A, Bernstein MA, Morris GA (2009b) Diffusion NMR and trilinear analysis in the study of reaction kinetics. Chem Commun 10:1252-1254. doi: 10.1039/b820813a
35. Pedersen HT, Dyrby M, Engelsen SB, Bro R, Webb GA (2006) Application of multi-way analysis to 2D NMR data. In: Webb G (ed) Annual reports on NMR spectroscopy, vol 59, Academic Press, New York, pp 207-233
36. Pelta MD, Morris GA, Stchedroff MJ, Hammond SJ (2002) A one-shot sequence for high-resolution diffusion-ordered spectroscopy. Magn Reson Chem 40(13):S147-S152
37. Rogerson AK, Aguilar JA, Nilsson M, Morris GA (2011) Simultaneous enhancement of chemical shift dispersion and diffusion resolution in mixture analysis by diffusion-ordered NMR spectroscopy. Chem Commun 47. doi: 10.1039/c1cc12456k
38. Sinnaeve D (2012) The Stejskal-Tanner equation generalized for any gradient shape-an overview of most pulse sequences measuring free diffusion. Concepts Magn Reson Part A 40A(2):39-65. doi: 10.1002/cmr.a.21223
39. Stegeman A, ten Berge JMF, De Lathauwer L (2006) Sufficient conditions for uniqueness in Candecomp/Parafac and Indscal with random component matrices. Psychometrika 71(2):219-229. doi: 10.1007/11336-006-1278-2
40. Stejskal EO, Tanner JE (1965) Spin diffusion measurements: spin echoes in the presence of a time-dependent field gradient. J Chem Phys 42(1):288-292
41. Stilbs P (1982) Fourier-transform NMR pulsed-gradient spin-echo (FT-PGSE) self-diffusion measurements of solubilization equilibria in SDS solutions. J Colloid Interface Sci 87(2):385-394. doi: 10.1016/0021-9797(82)90335-6
42. Stilbs P (2010) RECORD processing: a robust pathway to component-resolved HR-PGSE NMR diffusometry. J Magn Reson 207(2):332-336. doi: 10.1016/j.jmr.2010.09.019
43. Stilbs P (2013) Automated CORE, RECORD, and GRECORD processing of multi-component PGSE NMR diffusometry data. Eur Biophys J Biophys Lett 42(1):25-32. doi: 10.1007/s00249-012-0794-8
44. Stilbs P, Paulsen K (1996) Global least-squares analysis of large, correlated spectral data sets and application to chemical kinetics and time-resolved fluorescence. Rev Sci Instrum 67(12):4380-4386
45. Stilbs P, Paulsen K, Griffiths PC (1996) Global least-squares analysis of large, correlated spectral data sets: application to component-resolved FT-PGSE NMR spectroscopy. J Phys Chem 100(20):8180-8189
46. Tormena CF, Evans R, Haiber S, Nilsson M, Morris GA (2010) Matrix-assisted diffusion-ordered spectroscopy: mixture resolution by NMR using SDS micelles. Magn Reson Chem 48(7):550-553. doi: 10.1002/mrc.2621
47. Tormena CF, Evans R, Haiber S, Nilsson M, Morris GA (2012) Matrix-assisted diffusion-ordered spectroscopy: application of surfactant solutions to the resolution of isomer spectra. Magn Reson Chem 50(6):458-465. doi: 10.1002/mrc.3822
48. Van Gorkom LCM, Hancewicz TM (1998) Analysis of DOSY and GPC-NMR experiments on polymers by multivariate curve resolution. J Magn Reson 130(1):125-130
49. Viel S, Ziarelli F, Caldarelli S (2003) Enhanced diffusion-edited NMR spectroscopy of mixtures using chromatographic stationary phases. Proc Natl Acad Sci USA 100(17):9696-9698
50. Windig W, Antalek B (1997) Direct exponential curve resolution algorithm (DECRA): a novel application of the generalized rank annihilation method for a single spectral mixture data set with exponentially decaying contribution profiles. Chemom Intell Lab Syst 37(2):241-254
51. Zielinski ME, Morris KF (2009) Using perdeuterated surfactant micelles to resolve mixture components in diffusion-ordered NMR spectroscopy. Magn Reson Chem 47(1):53-56