Use of near-infrared spectroscopy and feature selection techniques for predicting the caffeine content and roasting color in roasted coffees

Journal of Agricultural and Food Chemistry

Volumn 55, Issue 18, 2007, Pages 7477-7488

  Pizarro, Consuelo ^a   Esteban Díez, Isabel ^a   González Sáiz, José María ^a   Forina, Michele ^b  

^a UNIVERSITY OF LA RIOJA   (Spain)

^b UNIVERSITY OF GENOA   (Italy)

Author keywords

Feature selection; Multivariate calibration; NIRS; Quality assurance; Roasted coffee; Roasting color; Stepwise orthogonalization

Indexed keywords

CAFFEINE;

ARTICLE; CHEMISTRY; COFFEE; COLOR; FOOD HANDLING; HEAT; METHODOLOGY; NEAR INFRARED SPECTROSCOPY; PLANT SEED; REGRESSION ANALYSIS;

CAFFEINE; COFFEA; COLOR; FOOD HANDLING; HEAT; REGRESSION ANALYSIS; SEEDS; SPECTROSCOPY, NEAR-INFRARED;

EID: 34848824656     PISSN: 00218561     EISSN: None     Source Type: Journal    
DOI: 10.1021/jf071139x     Document Type: Article

References (39)

1. Clarke, R. J.; Macrae, R. Coffee, Vol. 1: Chemistry; Elsevier Applied Science Publishers: London, U.K., 1985.
2. Dalla Rosa, M.; Nicoli, M. C.; Lerici, C. R. Caratteristiche qualitative del cafè espresso in relazione alle modalitá di preparazione. Ind. Aliment. 1986, 25, 629-633.
3. Clarke, R. J.; Macrae, R. Coffee, Vol. 2: Technology; Elsevier Applied Science Publishers: London, U.K., 1987.
4. Illy, A.; Viani, R. Espresso Coffee: The Chemistry of Quality; Academic Press: London, U.K., 1995.
5. Nunes, F. M.; Coimbra, M. A.; Duarte, A. C.; Delgadillo, I. Foamability, foam stability, and chemical composition of espresso coffee as affected by the degree of roast. J. Agric. Food Chem. 1997, 45, 3238-3243.
6. Andueza, S.; Maeztu, L.; Dean, B.; de Peña, M. P.; Bello, J.; Cid, C. Influence of water pressure on the final quality of arabica espresso coffee. Application of multivariate analysis. J. Agric. Food Chem. 2002, 50, 7426-7431.
7. Franca, A. S.; Mendonça, J. C. F.; Oliveira, S. D. Composition of green and roasted coffees of different cup qualities. LWT Food Sci. Technol. 2005, 38, 709-715.
8. Hildrum, K. I.; Isaksson, T.; Nass, T.; Tandberg, A. Near-Infrared Spectroscopy: Bridging the Gap between Data Analysis and NIR Applications; Ellis Horwood: Chichester, U.K., 1992.
9. Osborne, B. G.; Fearn, T.; Hindle, P. H. Practical NIR Spectroscopy with Applications in Food and Beverage Analysis, 2nd ed.; Longman Scientific and Technical: Harlow, U.K., 1993.
10. Williams, P.; Norris, K. Near-Infrared Technology in the Agricultural and Food Industries, 2nd ed.; American Association of Cereal Chemists: St. Paul, MN, 2001.
11. Burns, D. A.; Ciurczak, E. K. Handbook of Near-Infrared Analysis, 2nd ed.; Dekker: New York, 2001.
12. Workman, J. A review of process near infrared spectroscopy: 1980-1994. J. Near Infrared Spectrosc. 1993, 1, 221-245.
13. Downey, G. Authentication of food and food ingredients by near infrared spectroscopy. J. Near Infrared Spectrosc. 1996, 4, 47-61.
14. Kurowski, C.; Timm, D.; Grummisch, U.; Meyhack, U.; Grunewald, H. The benefits of near infrared analysis for food product quality. J. Near Infrared Spectrosc. 1998, 6, 343-348.
15. Sahni, N. S.; Isaksson, T.; Næs, T. In-line near infrared spectroscopy for use in product and process monitoring in the food industry. J. Near Infrared Spectrosc. 2004, 12, 77-83.
16. Downey, G.; Boussion, J.; Beauchêne, D. Authentication of whole and ground coffee beans by near infrared reflectance spectroscopy. J. Near Infrared Spectrosc. 1994, 2, 85-92.
17. Downey, G.; Boussion, J. Authentication of coffee bean variety by near-infrared reflectance spectroscopy of dried extract. J. Sci. Food Agric. 1996, 71, 41-49.
18. Downey, G.; Spengler, B. Compositional analysis of coffee blends by near infrared spectroscopy. Ir. J. Agric. Food Res. 1996, 35, 179-188.
19. Downey, G.; Briandet, R.; Wilson, R. H.; Kemsley, E. K. Near-and mid-infrared spectroscopies in food authentication: coffee varietal identification. J. Agric. Food Chem. 1997, 45, 4357-4361.
20. Esteban-Díez, I.; González-Sáiz, J. M.; Pizarro, C. An evaluation of orthogonal signal correction methods for the characterisation of arabica and robusta coffee varieties by NIRS. Anal. Chim. Acta 2004, 514, 57-67.
21. Esteban-Díez, I.; González-Sáiz, J. M.; Sáenz-González, C.; Pizarro, C. Coffee varietal differentiation based on near-infrared spectroscopy. Talanta 2007, 71, 221-229.
22. Pizarro, C.; Esteban-Diez, I.; Nistal, A. J.; González- Sáiz, J. M. Influence of data pre-processing on the quantitative determination of the ash content and lipids in roasted coffee by near infrared spectroscopy. Anal. Chim. Acta 2004, 509, 217-227.
23. Esteban-Díez, I.; González-Sáiz, J. M.; Pizarro, C. Prediction of roasting colour and other quality parameters of roasted coffee samples by near infrared spectroscopy. A feasibility study. J. Near Infrared Spectrosc. 2004, 12, 287-298.
24. Esteban-Díez, I.; González-Sáiz, J. M.; Pizarro, C. Prediction of sensory properties of espresso from roasted coffee samples by near infrared spectroscopy. Anal. Chim. Acta 2004, 525, 171-182.
25. Huck, C. W.; Guggenbichler, W.; Bonn, G. K. Analysis of caffeine, theobromine and theophylline in coffee by near infrared spectroscopy (NIRS) compared to high-performance liquid chromatography (HPLC) coupled to mass spectrometry. Anal. Chim. Acta 2005, 538, 195-203.
26. Swierenga, H.; Wülfert, F.; de Noord, O. E.; de Weijer, A. P.; Smilde, A. K.; Buydens, L. M. C. Development of robust calibration models in near-infrared spectrometric applications. Anal. Chim. Acta 2000, 411, 121-135.
27. Wold, S.; Trygg, J.; Berglund, A.; Antti, H. Some recent developments in PLS modeling. Chemom. Intell. Lab. Syst. 2001, 58, 131-150.
28. Zeaiter, M.; Roger, J. M.; Bellon-Maurel, V. Robustness of models developed by multivariate calibration. Part II: The influence of pre-processing methods. Trends Anal. Chem. 2005, 24, 437-445.
29. Geladi, P.; Kowalski, B. R. Partial least squares regression: a tutorial. Anal. Chim. Acta 1986, 185, 1-17.
30. Forina, M.; Lanteri, S.; Cerrato-Oliveros, M. C.; Pizarro-Millán, C. Selection of useful predictors in multivariate calibration. Anal. Bioanal. Chem. 2004, 380, 397-418.
31. Nadler, B.; Coifman, R. R. The prediction error in CLS and PLS: the importance of feature selection prior to multivariate calibration. J. Chemom. 2005, 19, 107-118.
32. Forina, M.; Casolino, C.; Pizarro, C. Iterative predictor weighting (IPW) PLS: a technique for the elimination of useless predictors in regression problems. J. Chemom. 1999, 13, 165-184.
33. Boggia, R.; Forina, M.; Fossa, P.; Mosti, L. Chemometrics study and validation strategies in the structure-activity relationships of a new class of cardiotonic agents. Quant. Struct. - Act. Rel. 1997, 16, 201-206.
34. Centner, V.; Massart, D. L.; de Noord, O. E.; De Jong, S.; Vandeginste, B. M.; Sterna, C. Elimination of uninformative variables for multivariate calibration. Anal. Chem. 1996, 68, 3851-3858.
35. Lucasius, C. B.; Kateman, G. Genetic algorithms for large-scale optimization in chemometrics: an application. Trends Anal. Chem. 1991, 10, 254-261.
36. Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms as a strategy for feature selection. J. Chemom. 1992, 6, 267-282.
37. Cerrato-Oliveros, M. C.; Forina, M.; Casale, M.; Pizarro, C. Stepwise Orthogonalization of Predictors in NIR Spectroscopy; Euroanalysis XIII (European Conference on Analytical Chemistry): Salamanca, Spain, 2004.
38. Forina, M.; Lanteri, S.; Casale, M.; Cerrato-Oliveros, M. C. Stepwise orthogonalization of predictors in classification and regression techniques: an "old" technique revisited. Chemom. Intell. Lab. Syst. 2007, 87, 252-261.
39. Forina, M.; Lanteri, S.; Armanino, C.; Cerrato-Oliveros, M. C.; Casolino, C. V-PARVUS 2004. an Extendable Package of Programs for Explorative Data Analysis, Classification and Regression Análisis; Dipartimento di Chimica e Tecnologie Farmaceutiche ed Alimentari, Università di Genova: Genova, Italy, 2004.