Experiments for the editing of singlet peaks and simplification of 1H NMR spectra of complex mixtures

Journal of Agricultural and Food Chemistry

Volumn 62, Issue 5, 2014, Pages 1190-1197

  Martin Pastor, Manuel ^a  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

1H NMR; chemometrics; metabonomics; NMR screening; s filter; signal editing

Indexed keywords

BUILDING BLOCKES; CHEMOMETRICS; COMPLEX MIXTURE; DIFFERENCE SPECTROSCOPY; H NMR SPECTRA; METABONOMICS; S-FILTER; TARGET COMPOUND;

MIXTURES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SIGNAL PROCESSING;

EXPERIMENTS; SIGNAL PROCESSING;

OLIVE OIL; VEGETABLE OIL;

ARTICLE; DRUG MIXTURE; EQUIPMENT; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; WINE;

COMPLEX MIXTURES; MAGNETIC RESONANCE SPECTROSCOPY; PLANT OILS; WINE;

EID: 84893642705     PISSN: 00218561     EISSN: 15205118     Source Type: Journal    
DOI: 10.1021/jf4044869     Document Type: Article

References (38)

1. Lindon, J. C.; Nicholson, J. K.; Holmes, E.; Everett, J. R. Metabonomics: Metabolic Processes Studied by NMR Spectroscopy of Biofluids Concepts Nucl. Magn. Reson. 2000, 12, 289-320 1
2. Wishart, D. S. Quantitative Metabolomics Using NMR Trends Anal. Chem. 2008, 27, 228-237
3. Hong, Y.-S. NMR-Based Metabolomics in Wine Science Magn. Reson. Chem. 2011, 49, S13-S21
4. Anastasiadi, M.; Zira, A.; Magiati, P.; Haroutounian, S. A.; Skaltsounis, A. L.; Mikro, E. 1H NMR-Based Metabonomics for the Classification of Greek Wines According to Variety, Region, and Vintage. Comparison with HPLC Data J. Agric. Food. Chem. 2009, 57, 11067-11074
5. Nilsson, N.; Duarte, I. F.; Almeida, C.; Delgadillo, I.; Goodfelow, B. J.; Gil, A. M.; Morris, G. A. High-Resolution NMR and Diffusion-Ordered Spectroscopy of Port Wine J. Agric. Food. Chem. 2004, 52, 3736-3743
6. López-Rituerto, E.; Cabredo, S.; López, M.; Avenoza, A.; Busto, J. H.; Peregrina, J. M. A Thorough Study on the Use of Quantitative 1H NMR in Rioja Red Wine Fermentation Process J. Agric. Food Chem. 2009, 57, 2112-2118
7. Godelman, R.; Fang, F.; Humpfer, E.; Schütz, B.; Bansbach, M.; Schäfer, H. Targeted and Nontargeted Wine Analysis by 1H NMR Spectroscopy Combined with Multivariate Statistical Analysis. Differentiation of Important Parameters: Grape Variety, Geographical Origin, Year of Vintage J. Agric. Food. Chem. 2013, 61, 5610-5619
8. Hong, Y.-S.; Cilindre, C.; Liger-Belair, G.; Jeandet, P.; Hertkorn, N.; Schmitt-Kopplin, P. Metabolic Influence of Botrytis cinerea Infection in Champagne Base Wine J. Agric. Food. Chem. 2011, 59, 7237-7345
9. Busto, J.; López-Rituerto, E.; Avenoza, A.; Peregrina, J. A NMR Study of Histidine Metabolism during Wine Fermentations and Their Influence on Production of Histamine J. Agric. Food Chem. 2013, 61, 9464-9469
10. Godelmann, R.; Fang, F.; Humpfer, E.; Schütz, B.; Bansbach, M.; Schäfer, H.; Spraul, M. Targeted and Non-Targeted Wine Analysis by 1H NMR Spectroscopy Combined with Multivariate Statistical Analysis. Differentiation of Important Parameters: Grape Variety, Geographical Origin, Year of Vintage J. Agric. Food Chem. 2013, 61, 5610-5619
11. Mannina, L.; Sobolev, A. P.; Segre, A. Olive Oil As Seen by NMR and Chemometrics Spectrosc. Eur. 2003, 6-14
12. Alonso-Salces, R. M.; Holland, M. V.; Guillou, C. 1H-NMR Fingerprinting To Evaluate the Stability of Olive Oil Food Control 2011, 22, 2041-2046
13. Almeida, C.; Duarte, I. F.; Barros, A.; Rodrigues, J.; Spraul, M.; Gil, A. M. Composition of Beer by 1H NMR Spectroscopy: Effects of Brewing Site and Date of Production J. Agric. Food Chem. 2006, 54, 700-706
14. Bertelli, D.; Lolli, M.; Papotti, G.; Bortolotti, L.; Serra, G.; Plessi, M. Detection of Honey Adulteration by Sugar Syrups Using One-Dimensional and Two-Dimensional High-Resolution Nuclear Magnetic Resonance J. Agric. Food Chem. 2010, 58, 8495-8501
15. Spraul, M.; Schütz, B.; Humpfer, E.; Mörtter, M.; Schäfer, H.; Koswig, S.; Rinke, P. Mixture Analysis by NMR As Applied to Fruit Juice Quality Control Magn. Reson. Chem. 2009, 47, 130-137
16. Chen, S.; Zeng, J.; Helms, G.; Gao, X. Quantification of Wheat Straw Lignin Structure by Comprehensive NMR Analysis J. Agric. Food Chem. 2013, 61, 10848-10857
17. Gruppen, H.; Neumuller, K.; Carvalho de Souza, A.; van Rijn, J.; Appeldoorn, M.; Streekstra, H.; Schols, H. A Fast and Robust Method to Determine Phenoyl and Acetyl Esters of Polysaccharides by Quantitative 1H NMR J. Agric. Food Chem. 2013, 61, 6282-6287
18. Mannina, L.; Capitani, D.; Sobolev, A.; Tomassini, A.; Sciubba, F.; De Salvador, R.; Delfini, M. Peach Fruit: A Metabolic Comparative Analysis of Two Varieties with Different Resistance to Insect Attacks by NMR Spectroscopy J. Agric. Food Chem. 2013, 61, 1718-1726
19. Pacifico, D.; Casciani, L.; Ritota, M.; Mandolino, G.; Onofri, C.; Moschella, A.; Parisi, B.; Cafiero, C.; Valentini, M. NMR-Based Metabolomics for Organic Farming Traceability of Early Potatoes J. Agric. Food Chem. 2013, 61, 11201-11211
20. Clausen, M. R.; Bach, V.; Edelenbos, M.; Bertram, H. C. Metabolomics Reveals Drastic Compositional Changes during Overwintering of Jerusalem Artichoke (Helianthus tuberosus L.) Tubers J. Agric. Food Chem. 2012, 60, 9495-9501
21. Cinel, B.; Prema, D.; Pilfold, J.; Krauchi, J.; Church, J.; Donkor, K. K. Rapid Determination of Total Conjugated Linoleic Acid Content in Select Canadian Cheeses by 1H NMR Spectroscopy J. Agric. Food Chem. 2013, 61, 9915-9921
22. Claridge, T. D. W. High-Resolution NMR Techniques in Organic Chemistry (Tetrahedron Organic Chemistry); Elsevier Ltd, Oxford, UK, 1999; Vol. 19.
23. Ludwig, C.; Viant, M. R. Two-Dimensional J-Resolved NMR Spectroscopy: Review of a Key Methodology in the Metabolomics Toolbox Phytochem. Anal. 2010, 21, 22-32
24. Rastrelli, F.; Jha, S.; Mancin, F. Seeing through Macromolecules: T2-Filtered NMR for the Purity Assay of Functionalized Nanosystems and the Screening of Biofluids J. Am. Chem. Soc. 2009, 131, 14222-14224
25. Antalek, B. Using Pulsed Gradient Spin Echo NMR for Chemical Mixture Analysis: How to Obtain Optimum Results Concepts Nucl. Magn. Reson. 2002, 1, 225-258
26. Vega-Vázquez, M.; Cobas, J. C.; Oliveira de Sousa, F. F.; Martin-Pastor, M. A NMR Reverse Diffusion Filter for the Simplification of Spectra of Complex Mixtures and the Study of Drug Receptor Interactions Magn. Reson. Chem. 2011, 49, 464-468
27. Kim, H.; Wild, J. M.; Allen, P. S. Strategy for the Spectral Filtering of Myo-Inositol and Other Strongly Coupled Spins Magn. Reson. Med. 2004, 51, 263-272
28. Manjunatha-Reddy, G. N.; Guro-Row, T. N.; Suryaprakash, N. Discerning the Degenerate Transitions of Scalar Coupled 1H NMR Spectra: Correlation and Resolved Techniques at Higher Quantum J. Magn. Reson. 2009, 196, 119-126
29. Manjunatha-Reddy, G. N.; Caldarelli, S. Improved Excitation Uniformity in Multiple Quantum NMR Experiments of Mixtures Magn. Reson. Chem. 2013, 51, 240-244
30. Lack, J. S.; Spielman, D.; Adalsteinsson, E.; Kurhanewicz, J.; Terris, D. J.; Vigneron, D. B. In Vivo Lactate Editing with Simultaneous Detection of Choline, Creatine, NAA, and Lipid Singlets at 1.5 T Using PRESS Excitation with Applications to the Study of Brain and Head and Neck Tumors J. Magn. Reson. 1998, 133, 243-254
31. Snyder, J.; Hanstock, C. C.; Wilman, A. H. Spectral Editing of Weakly Coupled Spins Using Variable Flip Angles in PRESS Constant Echo Time Difference Spectroscopy: Application to GABA J. Magn. Reson. 2009, 200, 245-250
32. Basilio, N.; García-Río, L.; Martín-Pastor, M. Counterion Binding in Solutions of p -Sulfonatocalix[4]arene J. Phys. Chem. B 2010, 114, 7201-7206
33. Lago, C.; Nilsson, M.; Valente, A.; Bonini, M.; Soderman, O. NMR Diffusometry and Conductometry Study of the Host-guest Association between β-Cyclodextrin and Dodecane 1,12-Bis(trimethylammonium bromide) J Colloid Interface Sci. 2006, 300, 782-787
34. Gonzalez-Clemente, C.; Luengo, J. M.; Rodríguez-Aparicio, L. B.; Ferrero, M. A.; Reglero, A. High Production of Polysialic Acid [Neu5Ac alpha(2,8)-Neu5Ac alpha(2-9)]n by Escherichia coli K92 Grown in a Chemically Defined Medium. Regulation of Temperature Biol. Chem. Hoppe Seyler. 1990, 371, 1101-1106
35. Thrippleton, M. J.; Keeler, J. Elimination of Zero-Quantum Interference in Two-Dimensional NMR Spectra Angew. Chem., Int. Ed. 2003, 42, 3938-3941
36. Lewis, I. A.; Schommer, S. C.; Hodis, B.; Robb, K. A.; Tonelli, M.; Westler, W. M.; Sussman, M. R.; Markley, J. L. Method for Determining Molar Concentrations of Metabolites in Complex Solutions from Two-Dimensional 1H-13C NMR Spectra Anal. Chem. 2007, 79, 9385-9390
37. Stott, K.; Stonehouse, J.; Keeler, J.; Hwang, T.-L.; Shaka, A. J. Excitation Sculpting in High-Resolution Nuclear Magnetic Resonance Spectroscopy: Application to Selective NOE Experiments J. Am. Chem. Soc. 1995, 117, 4199-4200
38. Sheppard, D.; Sprangers, R.; Tugarinov, V. Experimental Approaches for NMR Studies of Side-Chain Dynamics in High-Molecular-Weight Proteins Progr. Nucl. Magn. Spectrosc. 2010, 56, 1-45