Principal component analysis applied to Fourier transform infrared spectroscopy for the design of calibration sets for glycerol prediction models in wine and for the detection and classification of outlier samples

Journal of Agricultural and Food Chemistry

Volumn 52, Issue 12, 2004, Pages 3726-3735

  Nieuwoudt, Helene H ^a   Prior, Bernard A ^a   Pretorius, Isak S ^a,b   Manley, Marena ^a   Bauer, Florian F ^a  

^a STELLENBOSCH UNIVERSITY   (South Africa)

^b AUSTRALIAN WINE RESEARCH INSTITUTE   (Australia)

Author keywords

FT IR spectroscopy; Glycerol; Outliers; Principal component analysis; Wine

Indexed keywords

ALCOHOL; GLYCEROL;

ACCURACY; ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CALIBRATION; FERMENTATION; INFRARED SPECTROSCOPY; LABORATORY TEST; MODEL; PRINCIPAL COMPONENT ANALYSIS; WINE;

CALIBRATION; GLYCEROL; PRINCIPAL COMPONENT ANALYSIS; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; WINE;

EID: 2942691645     PISSN: 00218561     EISSN: None     Source Type: Journal    
DOI: 10.1021/jf035431q     Document Type: Article

References (20)

1. Smith, B. Infrared Spectral Interpretation: A Systematic Approach, 1st ed.; CRC Press LLC: Boca Raton, FL, 1999.
2. Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Wold, S. Introduction to Multi- and Megavariate Data Analysis using Projection Methods (PCA and PLS), 1st ed.; Umetrics AB: Umeå, Sweden, 1999.
3. Esbensen, K. H. Multivariate Data Analysis - In Practise, 4th ed.; Camo ASA: Oslo, Norway, 2000.
4. Skoog, D. A.; Holler, F. J.; Nieman, T. A. Principles of Instrumental Analysis, 5th ed.; Harcourt Brace College Publishers: Philadelphia, PA, 1997.
5. Patz, C.-D.; David, A.; Thente, K.; Kürbel, P.; Dietrich, H. Wine analysis with FTIR spectrometry. Vitic. Enol. Sci. 1999, 54, 80-87.
6. Dubernet, M.; Dubernet, M. Utilisation de l'analyse infrarouge a transformee de Fourier pour l'analyse oenologique de routine. Rev. Fr. Œnol. 2000, 181, 10-13.
7. Gishen, M.; Holdstock, M. Preliminary evaluation of the performance of the Foss WineScan FT120 instrument for the simultaneous determination of several wine analyses. Aust. Grapegrower Winemaker 2000, Ann. Technol. Issue, 75-81.
8. Kupina, S. A.; Shrikhande, A. J. Evaluation of a Fourier transform infrared instrument for rapid quality-control wine analyses. Am. J. Enol. Vitic. 2003, 54, 131-134.
9. Würdig, G.; Woller, R. Chemie des Weines. Stuttgart: Ulmer, 1989.
10. Ribéreau-Gayon, J., Glories, Y., Maujean, A. and Dubourdieu, D. Handbook of Enology. The Microbiology of Wine and Vinifications. 1st ed.; John Wiley and Sons: New York, Toronto, 1998; Vol. 1.
11. Zoecklein, B. W.; Williams, J. M.; Duncan, S. E. The effect of sour rot on the composition of White Riesling (Vitis Vinifera L.) grapes. Small Fruits Rev. 2000, 1, 63-77.
12. Application Note 191 Issue 2 GB, P/N 1025415, 2001. WineScan Calibration Finished Wine-Glycerol. Foss Electric, Denmark.
13. WineScan FT120 Type 77110 and 77310 Reference Manual, Issue 4 GB Foss Electric, Denmark, 2001. http://www.foss.dk.
14. Pavia, D. L.; Lampman, G. M.; Kriz, G. S. Introduction to Spectroscopy, 3rd ed.; Harcourt College Publishers: Philadelphia, PA, 2001.
15. Coimbra, M. A.; Barros, A.; Barros, M.; Rutledge, D. N.; Delgadillo, I. Multivariate analysis of uronic acid and neutral sugars in whole pectic samples by FT-IR spectroscopy. Carbohydr. Polym. 1998, 37, 241-248.
16. Edelmann, A.; Lendl, B. Toward the optical tongue: flow-trough sensing of tannin-protein interactions based on FTIR spectroscopy. J. Am. Chem. Soc. 2002, 124, 14741-14747.
17. Garcia-Jares, C. M.; Médina, B. Application of multivariate calibration to the simultaneous routine determination of ethanol, glycerol, fructose, glucose, and total residual sugars in botrytized-grape sweet wines by means of near-infrared reflectance spectroscopy. J. Anal. Chem. 1997, 357, 86-91.
18. In Focus Volume 2/18 2003. New Quality Assurance Module for the WineScan FT120. http://www.foss.dk.
19. Pink, J.; Naczk, M., Pink, D. Evaluation of the quality of frozen minced red hake: use of Fourier transform infrared spectroscopy. J. Agric. Food Chem. 1998, 46, 3667-3672.
20. Williams, P. Near-infrared technology implementation. Canadian Grain Commission, Grain Research Laboratory: Winnipeg, MB. 1995.