A robust calibration modeling strategy for analysis of interference-subject spectral data

AIChE Journal

Volumn 56, Issue 1, 2010, Pages 196-206

  Zhao, Chunhui ^a   Gao, Furong ^a   Yao, Yuan ^a   Wang, Fuli ^b  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

^b NORTHEASTERN UNIVERSITY   (China)

Author keywords

Independent component analysis (ICA); Interference subject spectra; Preprocessing and correction; Quality prediction; Robust multivariate calibration

Indexed keywords

INDEPENDENT COMPONENT ANALYSIS(ICA); LABORATORY EXPERIMENTS; MODELING STRATEGY; MULTIVARIATE CALIBRATION; QUALITY PREDICTION; ROBUST CALIBRATION; SPECTRAL DATA; SYSTEMATIC VARIATION;

CALIBRATION;

INDEPENDENT COMPONENT ANALYSIS;

EID: 77956413803     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.11998     Document Type: Article

References (38)

1. Bijlsma S, Louwerse DJ, Smilde AK. Rapid estimation of rate constants of batch processes using on-line SW-NIR. AIChE J. 1998; 44: 2713-2723.
2. Gurden SP, Westerhuis JA, Smilde AK. Monitoring of batch processes using spectroscopy. AIChE J. 2002; 48: 2283-2297.
3. Othman NS, Fevotte G, Peycelon D, Egraz JB, Suau JM. Control of polymer molecular weight using near infrared spectroscopy. AIChE J. 2004; 50: 654-664.
4. Gabrielsson J, Jonsson H, Trygg J, Airiau C, Schmidt B, Escott R. Combining process and spectroscopic data to improve batch modeling. AIChE J. 2006; 52: 3164-3172.
5. Geladi P, Kowalski BR. Partial least-squares regression-a tutorial. Anal Chim Acta. 1986; 185: 1-17.
6. Brereton RG. Introduction to multivariate calibration in analytical chemistry. Analyst. 2000; 125: 2125-2154.
7. Kleinbaum DG, Kleinbaum DG. Applied Regression Analysis and Other Multivariable Methods, 4th ed. Australia: Thomson Brooks/Cole, 2008: 906.
8. Kutner MH, Nachtsheim C, Neter J. Applied Linear Regression Models, 4th ed. Boston: McGraw-Hill/Irwin, 2004: 701.
9. Ergon R. Reduced PCR/PLSR models by subspace projections. Chemometr Intell Lab Syst. 2006; 81: 68-73.
10. Preys S, Roger JM, BoUlet JC. Robust calibration using orthogonal projection and experimental design. Application to the correction of the light scattering effect on turbid NIR spectra. Chemometr Intell Lab Syst. 2008; 91: 28-33.
11. Walmsley AD. Improved variable selection procedure for multivariate linear regression. Anal Chim Acta. 1997; 354: 225-232.
12. Xu L, Zhang WJ. Comparison of different methods for variable selection. Anal Chim Acta. 2001; 446: 477-483.
13. Abrahamsson C, Johansson J, Sparen A, Lindgren F. Comparison of different variable selection methods conducted on NIR transmission measurements on intact tablets. Chemometr Intell Lab Syst. 2003; 69: 3-12.
14. Gusnanto A, Pawitan Y, Huang J, Lane B. Variable selection in random calibration of near-infrared instruments: ridge regression and partial least squares regression settings. J Chemometr. 2003; 17: 174-185.
15. Galvao RKH, Araujo MCU, Fragoso WD, Silva EC, Jose GE, Soares SFC, Paiva HM. A variable elimination method to improve the parsimony of MLR models using the successive projections algorithm. Chemometr Intell Lab Syst. 2008; 92: 83-91.
16. Ye SF, Wang D, Min SG. Successive projections algorithm combined with uninformative variable elimination for spectral variable selection. Chemometr Intell Lab Syst. 2008; 91: 194-199.
17. Wold S, Antti H, Lindgren F, Öhman J. Orthogonal signal correction of near-infrared spectra. Chemometr Intell Lab Syst. 1998; 44: 175-185, 1998.
18. Sjöblom J, Svensson O, Josefson M, Kullberg H, Wold S. An evaluation of orthogonal signal correction applied to calibration transfer of near infrared spectra. Chemometr Intell Lab Syst. 1998; 44: 229-244.
19. Fearn T. On orthogonal signal correction. Chemometr Intell Lab Syst. 2000; 50: 47-52.
20. Andersson CA. Direct orthogonalization. Chemometr Intell Lab Syst. 1999; 47: 51-63.
21. Westerhuis JA, De Jong S, Smilde AK. Direct orthogonal signal correction. Chemometr Intell Lab Syst. 2001; 56: 13-25.
22. Roger JM, Chauchard F, Bellon-Maurel V. EPO-PLS external parameter orthogonalisation of PLS application to temperature-independent measurement of sugar content of intact fruits. Chemometr Intell Lab Syst. 2003; 66: 191-204.
23. Andrew A, Fearn T. Transfer by orthogonal projection: making near-infrared calibrations robust to between-instrument variation. Chemometr Intell Lab Syst. 2004; 72: 51-56.
24. Hansen PW. Pre-processing method minimizing the need for reference analyses. J Chemometr. 2001; 15: 123-131.
25. Chen J, Wang XZ. A new approach to near-infrared spectral data analysis using independent component analysis. J Chem Inf Comput Sci. 2001; 41: 992-1001.
26. Westad F. Independent component analysis and regression applied on sensory data. J Chemometr. 2005; 19: 171-179.
27. Shao XG, Wang W, Hou ZY, Cai WS. A new regression method based on independent component analysis. Talanta. 2006; 69: 676-680.
28. Hyvarinen A, Oja E. Independent component analysis: algorithms and applications. Neural Netw. 2000; 13: 411-430.
29. Lee J, Qin SJ, Lee I. Fault detection and diagnosis based on modified independent component analysis. AIChE J. 2006; 52: 3501-3514.
30. Trygg J, Wold S. Orthogonal projections to latent structures (O-PLS). J Chemometr. 2002; 16: 119-128.
31. Yu HL, MacGregor JF. Post processing methods (PLS-CCA): simple alternatives to preprocessing methods (OSC-PLS). Chemometr Intell Lab Syst. 2004; 73: 199-205.
32. Johnson RA, Wichern DW. Applied Multivariate Statistical Analysis, 2nd ed. Englewood Cliffs, NJ: Prentice-Hall, 1988: 607.
33. Anderson TW. An Introduction to Multivariate Statistical Analysis, 2nd ed. New York: Wiley, 1984: 675.
34. Burnham AJ, Viveros R, MacGregor JF. Frameworks for latent variable multivariate regression. J Chemometr. 1996; 10: 31-45.
35. Wulfert F, Kok WT, Smilde AK. Influence of temperature on vibrational spectra and consequences for the predictive ability of multivariate models. Anal Chem. 1998; 70: 1761-1767.
36. Krier C, Rossi F, Franois D, Verleysen M. A data-driven functional projection approach for the selection of feature ranges in spectra with ICA or cluster analysis. Chemometr Intell Lab Syst. 2008; 91: 43-53.
37. Cai WS, Li YK, Shao XG. A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra. Chemometr Intell Lab Syst. 2008; 90: 188-194.
38. Benoudjit N, Melgani F, Bouzgou H. Multiple regression systems for spectrophotometric data analysis. Chemometr Intell Lab Syst. 2009; 95: 144-149.