Operationally realistic validation for prediction of cocoa sensory qualities by high-throughput mass spectrometry

Analytical Chemistry

Volumn 82, Issue 14, 2010, Pages 6048-6055

  Wood, Jacqueline E ^a   Allaway, David ^b,c   Boult, Emma ^b   Scott, Ian M ^a  

^a ABERYSTWYTH UNIVERSITY   (United Kingdom)

^b Mars Chocolate   (United Kingdom)

^c WALTHAM CENTRE FOR PET NUTRITION   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL CHEMISTRY; CHEMOMETRIC MODELS; CHEMOMETRICES; CROSS VALIDATION; DATA MINING ALGORITHM; ELECTROSPRAYS; EPICATECHIN; FLAVONOIDS; FLOW INJECTION; FOOD MATERIALS; HIGH-THROUGHPUT; HYPERPARAMETERS; INDUSTRIAL OPERATIONS; MINIMAL TRAINING; MODEL DEVELOPMENT; NOVEL METHODS; OPTIMAL MODEL; ORTHOGONAL SIGNAL CORRECTION; OVERFITTING; PARTIAL LEAST SQUARES; REALISTIC CONDITIONS; REGRESSION MODEL; SENSORY DATA; SENSORY QUALITIES; STANDARD PRACTICES; TEST MATERIALS; TEST SETS; TRAINING SUBSETS;

BEVERAGES; CHEMICAL ANALYSIS; CHEMICAL CONTAMINATION; FORECASTING; MASS SPECTROMETRY; OPTIMIZATION; REGRESSION ANALYSIS;

QUALITY CONTROL;

CATECHIN;

ALGORITHM; ARTICLE; CACAO; CHEMISTRY; ELECTROSPRAY MASS SPECTROMETRY; HUMAN; METHODOLOGY; PERCEPTIVE THRESHOLD; PRINCIPAL COMPONENT ANALYSIS; REGRESSION ANALYSIS; VALIDATION STUDY; PROCEDURES;

ALGORITHMS; CACAO; CATECHIN; HUMANS; LEAST-SQUARES ANALYSIS; PRINCIPAL COMPONENT ANALYSIS; SENSORY THRESHOLDS; SPECTROMETRY, MASS, ELECTROSPRAY IONIZATION;

EID: 77954653941     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac1006393     Document Type: Article

References (50)

1. Yeretzian, C., Pollien, P., Lindinger, C., and Ali, S. Compr. Rev. Food Sci. Food Saf. 2004, 3, 152-159
2. Lindinger, C., Labbe, D., Pollien, P., Rytz, A., Juillerat, M. A., Yeretzian, C., and Blank, I. Anal. Chem. 2008, 80, 1574-1581
3. Berrueta, L. A., Alonso-Salces, R. M., and Héberger, K. J. Chromatogr., A 2007, 1158, 196-214
4. Wold, S., Sjöström, M., and Eriksson, L. Chemom. Intell. Lab. Syst. 2001, 58, 109-130
5. Westerhuis, J. A., Hoefsloot, H. C. J., Smit, S., Vis, D. J., Smilde, A. K., van Velzen, E. J. J., van Duijnhoven, J. P. M., and van Dorsten, F. A. Metabolomics 2008, 4, 81-89
6. Broadhurst, D. I. and Kell, D. B. Metabolomics 2006, 2, 171-196
7. Coleman, M. D., Brewer, P. J., Smith, I. M., Harris, P. M., Clift, M. G., and Milton, M. J. T. Anal. Chim. Acta 2007, 601, 189-195
8. Counet, C., Callemien, D., Ouwerx, C., and Collin, S. J. Agric. Food Chem. 2002, 50, 2385-2391
9. Frauendorfer, F. and Schieberle, P. J. Agric. Food Chem. 2006, 54, 5521-5529
10. Camu, N., Gonzalez, A., De Winter, T., Van Schoor, A., De Bruyne, K., Vandamme, P., Takrama, J. S., Addo, S. K., and De Vuyst, L. Appl. Environ. Microbiol. 2008, 74, 86-98
11. Afoakwa, E. O., Paterson, A., and Fowler, M. Trends Food Sci. Technol. 2007, 18, 290-298
12. Beckmann, M., Parker, D., Enot, D. P., Duval, E., and Draper, J. Nat. Protoc. 2008, 3, 486-504
13. Cevallos-Cevallos, J. M., Reyes-De-Corcuera, J. I., Etxeberria, E., Danyluk, M. D., and Rodrick, G. E. Trends Food Sci. Tech. 2009, 20, 557-566
14. Enot, D. P., Lin, W., Beckmann, M., Parker, D., Overy, D. P., and Draper, J. Nat. Protoc. 2008, 3, 446-470
15. Wold, S., Antti, H., Lindgren, F., and Ohman, J. Chemom. Intell. Lab. Syst. 1998, 44, 175-185
16. Trygg, J. and Wold, S. J. Chemom. 2002, 16, 119-128
17. Mahadevan, S., Shah, S. L., Marrie, T. J., and Slupsky, C. M. Anal. Chem. 2008, 80, 7562-7570
18. Li, H. D., Liang, Y. Z., and Xu, Q. S. Chemom. Intell. Lab. Syst. 2009, 95, 188-198
19. Cherkassky, V. and Ma, Y. Neural Networks 2004, 17, 113-126
20. Clapperton, J. F., Lockwood, G., Yow, S. T. K., and Lim, D. H. K. Cocoa Grow. Bull. 1994, 48, 47-63
21. Motamayor, J. C., Risterucci, A. M., Lopez, P. A., Ortiz, C. F., Moreno, A., and Lanaud, C. Heredity 2002, 89, 380-386
22. Crouzillat, D., Lerceteau, E., Petiard, V., Morera, J., Rodriguez, H., Walker, D., Phillips, W., Ronning, C., Schnell, R., Osei, J., and Fritz, P. Theor. Appl. Genet. 1996, 93, 205-214
23. Lerceteau, E., Flipo, S., Quiroz, J., Soria, J., Pétiard, V., and Crouzilat, D. Euphytica 1997, 95, 77-87
24. Marita, J. M., Nienhuis, J., Pires, J. L., and Aitken, W. M. Crop Sci. 2001, 41, 1305-1316
25. International Cocoa Germplasm Database, 2010. http://www.icgd.rdg.ac.uk/.
26. Sanches, C., Pinto, L., Pomella, A., Silva, S., and Loguercio, L. Eur. J. Plant Pathol. 2008, 122, 517-528
27. Leal, J. B., dos Santos, L. M., dos Santos, C. A. P., Pires, J. L., Ahnert, D., and Corrêa, R. X. Pesqui. Agropecu. Bras. 2008, 43, 851-858
28. Sukha, D. A., Butler, D. R., Umaharan, P., and Boult, E. Eur. Food Res. Technol. 2008, 226, 405-413
29. Hammer, Ø., Harper, D. A. T., and Ryan, P. D. Palaeontol. Electron. 2001, 4, 1. http://palaeo-electronica.org
30. Witten, I. H. and Frank, E. Data Mining: Practical Machine Learning Tools and Techniques, 2 ed.; Morgan Kaufmann: San Francisco, 2005.
31. Meyer, D. R News 2001, 1/3, 23-26
32. Counet, C., Ouwerx, C., Rosoux, D., and Collin, S. J. Agric. Food Chem. 2004, 52, 6243-6249
33. Ortega, N., Romero, M. P., Macià, A., Reguant, J., Anglès, N., Morelló, J. R., and Motilva, M. J. J. Agric. Food Chem. 2008, 56, 9621-9627
34. Pérez-Magariño, S., Revilla, I., González-San José, M. L., and Beltrán, S. J. Chromatogr., A 1999, 847, 75-81
35. Bravo, M. N., Silva, S., Coelho, A. V., Boas, L. V., and Bronze, M. R. Anal. Chim. Acta 2006, 563, 84-92
36. Rodríguez-Medina, I. C., Segura-Carretero, A., and Fernández-Gutiérrez, A. J. Chromatogr., A 2009, 1216, 4736-4744
37. Bastos, D. H. M., Saldanha, L. A., Catharino, R. R., Sawaya, A. C. H. F., Cunha, I. B. S., Carvalho, P. O., and Eberlin, M. N. Molecules 2007, 12, 423-432
38. Kofink, M., Papagiannopoulos, M., and Galensa, R. Molecules 2007, 12, 1274-1288
39. Sun, J., Liang, F., Bin, Y., Li, P., and Duan, C. Molecules 2007, 12, 679-693
40. Schroeter, H., Heiss, C., Balzer, J., Kleinbongard, P., Keen, C. L., Hollenberg, N. K., Sies, H., Kwik-Uribe, C., Schmitz, H. H., and Kelm, M. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 1024-1029
41. Drewnowski, A. and Gomez-Carneros, C. Am. J. Clin. Nutr. 2000, 72, 1424-1435
42. Clapperton, J. F. Cocoa Grow. Bull. 1994, 48, 7-16
43. Taylor, V. F., March, R. E., Longerich, H. P., and Stadey, C. J. Int. J. Mass Spectrom. 2005, 243, 71-84
44. Ardhana, M. M. and Fleet, G. H. Int. J. Food Microbiol. 2003, 86, 87-99
45. Redgwell, R. J., Trovato, V., and Curti, D. Food Chem. 2003, 80, 511-516
46. Bylund, D., Norström, S. H., Essén, S. A., and Lundström, U. S. J. Chromatogr. A 2007, 1176, 89-93
47. Sánchez-Rabaneda, F., Jáuregui, O., Casals, I., Andrés-Lacueva, C., Izquierdo-Pulido, M., and Lamuela-Raventós, R. M. J. Mass Spectrom. 2003, 38, 35-42
48. Héberger, K. TrAC, Trend. Anal. Chem. 2010, 29, 101-109
49. World Cocoa Foundation, 2010. http://www.worldcocoafoundation.org/.
50. Cervantes-Martinez, C., Brown, J. S., Schnell, R. J., Phillips-Mora, W., Takrama, J. F., and Motamayor, J. C. J. Am. Soc. Hortic. Sci. 2006, 131, 231-241