Practical aspects of PARAFAC modeling of fluorescence excitation-emission data

Journal of Chemometrics

Volumn 17, Issue 4, 2003, Pages 200-215

  Andersen, C M ^a,b   Bro, R ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Missing values; Outliers; Scatter; Validation

Indexed keywords

STATISTICS;

COMPONENT HANDLING; EMISSION DATA; EMISSION MEASUREMENT; FLUORESCENCE EXCITATION; MISSING VALUES; NUMBER OF COMPONENTS; OUTLIER; PARAFAC; SCATTER; VALIDATION;

FLUORESCENCE;

CHEMOMETRIC ANALYSIS; EXCITATION; FACTORIAL ANALYSIS; FLUORESCENCE; MEASUREMENT; NOISE; PARALLEL FACTOR ANALYSIS; REVIEW; THEORETICAL MODEL; VALIDATION PROCESS;

EID: 0038218259     PISSN: 08869383     EISSN: None     Source Type: Journal    
DOI: 10.1002/cem.790     Document Type: Review

References (35)

1. Harshman RA. Foundations on the PARAFAC procedure: model and conditions for an "explanatory" multimode factors analysis. UCLA Working Pap. Phonetics 1970; 16:1-84.
2. Leurgans S and Ross RT. Multilinear models: applications in spectroscopy. Statist. Sci. 1992; 7: 289-319.
3. Kroonenberg PM. Three-mode component models. A survey of the literature. Statist. Appl. 1992; 4: 619-633.
4. Bro R. Multi-way analysis in the food industry, theory algorithms and applications. Doctoral dissertation, University of Amsterdam, 1998.
5. Ross RT and Leurgans S. Component resolution using multilinear models. Methods Enzymol. 1995; 246: 679-700.
6. Ross RT, Lee C-H, Davis CM, Ezzeddine BM, Fayyad EA and Leurgans SE. Resolution of fluorescence spectra of plant-pigment complexes using trilinear models. Biochim. Biophys. Acta 1991; 1056: 317-320.
7. Baunsgaard D, Andersson CA, Arndal A and Munck L. Multi-way chemometrics for mathematical separation of fluorescent colorants and colour precursors from spectrofluorimetry of beet sugar and beet sugar thick juice as validated by HPLC analysis. Food Chem. 2000; 70: 113-121.
8. Bro R. Exploratory study of sugar production using fluorescence spectroscopy and multi-way analysis. Chemom. Intell. Lab. Syst. 1999; 46: 133-147.
9. Jiji RD, Andersson GG and Booksh KS. Application of PARAFAC for calibration with excitation-emission matrix fluorescence spectra of three classes of environmental pollutants. J. Chemom. 2000; 14: 170-185.
10. Jiji RD, Cooper GA and Booksh KS. Excitation-emission matrix fluorescence based determination of carbamate pesticides and polycyclic aromatic hydrocarbons. Anal. Chim. Acta 1999; 397: 61-72.
11. Moberg L, Robertsson G and Karlberg B. Spectrofluorimetric determination of chlorophylls and pheopigments using parallel factor analysis. Talanta 2001; 54: 161-170.
12. Pedersen DK, Munck L and Engelsen SB. Screening for dioxin in fish oil by PARAFAC and N-PLSR analysis of fluorescence landscapes. J. Chemom. 2002; 16: 451-460.
13. Harshman RA and Lundy ME. PARAFAC: parallel factor analysis. Comput. Statist. Data Anal. 1994; 18: 39-72.
14. Bro R. Parafac: tutorial and applications. Chemom. Intell. Lab. Syst. 1997; 38: 149-171.
15. Ewing GW. Instrumental Methods of Chemical Analysis. McGraw-Hill: Singapore, 1985.
16. Nørgaard L. Direct standardisation in multi-wavelength fluorescence spectroscopy. Cemom. Intell. Lab. Syst. 1995; 29: 283-293.
17. Baunsgaard D. Factors affecting 3-way modelling (PARAFAC) of fluorescence landscapes. Thesis. The Royal Veterinary and Agricultural University: Fredericksberg, 1999.
18. Sidiropoulos ND and Bro R. On the uniqueness of multilinear decomposition of N-way arrays. J. Chemom. 2000; 4: 229-239.
19. Harshman RA and de Sarbo WS. An application of PARAFAC to a small sample problem, demonstrating preprocessing, orthogonality constraints, and split-half diagnostic techniques. In Research Methods for Multimode Data Analysis, Law HG, Snyder CW, Hattie JA, McDonald RP (eds). Praeger: New York, 1984; 602-642.
20. 2, temperature, and pH by multiway data analysis. J. Agric. Food Chem. 1997; 45: 2399-2406.
21. Bro R and Heimdal H. Enzymatic browning of vegetables. Calibration and analysis of variance by multi-way methods. Chemom. Intell. Lab. Syst. 1996; 34: 85-102.
22. Jiji RD and Booksh KS. Mitigation of Rayleigh and Raman spectral interferences in multi-way calibration of excitation-emission matrix fluorescence data. Anal. Chem. 2000; 72: 718-725.
23. Wentzell P, Nair SS and Guy RD. Three-way analysis of fluorescence spectra of polycyclic aromatic hydrocarbons with quenching by nitromethane. Anal. Chem. 2001; 73: 1408-1415.
24. Bro R, Sidiropoulos ND and Smilde AK. Maximum likelihood fitting using ordinary least squares algorithms. J. Chemom. 2002; 16: 387-400.
25. Kruskal JB, Harshman RA and Lundy ME. How 3-MFA data can cause degenerate PARAFAC solutions, among other relationships. In Multiway Data Analysis, Coppi R, Bolasco S (eds). Elsevier: Amsterdam, 1989; 115-122.
26. Efron B and Tibshirani RJ. An Introduction to the Bootstrap. Chapman & Hall: New York, 1993.
27. Riu J and Bro R. Jack-knife for estimation of standard errors and outlier detection in parafac models. Chemom. Intel. Lab. Syst. 2002; 65: 35-49.
28. Bro R and Sidiropoulos ND. Least squares algorithms under unimodality and non-negativity constraints. J. Chemom. 1998; 12: 223-247.
29. Davis HK. Fluorescence of fish muscle: description and measurements of changes occurring during frozen storage. J. Sci. Food Agric. 1982; 33: 1138-1142.
30. Aubourg SP, Medina I and Gallardo JM. Quality assessment of blue whiting (Micromesistus poutassbu) during chilled storage by monitoring lipid damages. J. Agric. Food Chem. 1998; 46: 3662-3666.
31. Andersen CM and Wold JP. Fluorescence from muscle and connective tissue from cod and salmon. J. Agric. Food Chem. 2003; 51: 470-476.
32. Bøknæs N, Jensen KN, Guldager HS, Østerberg C, Nielsen J and Dalgaard P. Thawed chilled Barents sea cod fillets in modified atmosphere packaging-application of multivariate data analysis to select key parameters in good manufacturing practice. Lebensm. Wiss. Technol. 2002; 35: 436-443.
33. Undeland I, Ekstrand B and Lingert H. Lipid oxidation in herring (Clupea harengus) light muscle, dark muscle, and skin, stored separately or as intact fillets. J. Am Oil Chem. Soc. 1998; 75: 581-590.
34. Hasegawa K, Endo Y and Fujimoto K. Oxidative deterioration in dried fish model systems assessed by solid sample fluorescence spectrophotometry. J. Food Sci. 1992; 57: 1123-1126.
35. Munck L. Principles of Fluorescence Analysis in Foods. Longman: Harlow, 1989.