Improved calibration investigation using phase-wise local and cumulative quality interpretation and prediction

Chemometrics and Intelligent Laboratory Systems

Volumn 95, Issue 2, 2009, Pages 107-121

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

^a NORTHEASTERN UNIVERSITY   (China)

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

Author keywords

Bootstrap; Multiphase batch processes; O2 PLS; Phase wise local and cumulative effects; Robust calibration modeling; Variable selection

Indexed keywords

PENICILLIN G;

ALGORITHM; ARTICLE; BOOTSTRAPPING; CALIBRATION; FED BATCH FERMENTATION; PARTIAL LEAST SQUARES REGRESSION; PREDICTION; PRIORITY JOURNAL; QUALITY CONTROL; QUANTITATIVE ANALYSIS; RELIABILITY; STATISTICAL ANALYSIS; TOTAL QUALITY MANAGEMENT;

EID: 58149308461     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemolab.2008.09.003     Document Type: Article

References (46)

1. Geladi P., and Kowalshi B. Partial least squares regression: a tutorial. Anal. Chim. Acta 185 (1986) 1-17
2. Brereton R.G. Introduction to multivariate calibration in analytical chemistry. Analyst 125 (2000) 2125-2154
3. Kleinbaum D.G., Kupper L.L., Muller K.E., and Nizam A. Applied Regression Analysis and Other Multivariable Methods. Third Edition (2003), China Machine Press, Beijing
4. Kutner M.H., Nachtsheim C.J., and Neter J. Applied Linear Regression Models. Fourth Edition (2005), Higher Education Press, Beijing
5. Ergon R. Reduced PCR/PLSR models by subspace projections. Chemometr. Intell. Lab. Syst. 81 (2006) 68-73
6. Walmsley A.D. Improved variable selection procedure for multivariate linear regression. Anal. Chim. Acta 354 (1997) 225-232
7. Xu L., and Zhang W.-J. Comparison of different methods for variable selection. Anal. Chim. Acta 446 (2001) 477-483
8. Abrahamsson C., Johansson J., Sparén A., and Lindgren F. Comparison of different variable selection methods conducted on NIR transmission measurements on intact tablets. Chemometr. Intell. Lab. Syst. 69 (2003) 3-12
9. Gusnanto A., Pawitan Y., Huang J., and Lane B. Variable selection in random calibration of near-infrared instruments: ridge regression and partial least squares regression settings. J. Chemom. 17 (2003) 174-185
10. Chu Y.-H., Lee Y.-H., and Han C. Improved quality estimation and knowledge extraction in a batch process by bootstrapping-based generalized variable selection. Ind. Eng. Chem. Res. 43 (2004) 2680
11. Galvão R.K.H., Araújo M.C.U., Fragoso W.D., Silva E.C., José G.E., Soares S.F.C., and Paiva H.M. A variable elimination method to improve the parsimony of MLR models using the successive projections algorithm. Chemometr. Intell. Lab. Syst. 92 (2008) 83-91
12. Ye S.F., Wang D., and Min S.G. Successive projections algorithm combined with uninformative variable elimination for spectral variable selection. Chemometr. Intell. Lab. Syst. 91 (2008) 194-199
13. Wold S., Antti H., Lindgren F., and hman J. Orthogonal signal correction of near-infrared spectra. Chemometr. Intell. Lab. Syst. 44 (1998) 175-185
14. Sjöblom J., Svensson O., Josefson M., Kullberg H., and Wold S. An evaluation of orthogonal signal correction applied to calibration transfer of near infrared spectra. Chemometr. Intell. Lab. Syst. 44 (1998) 229-244
15. Fearn T. On orthogonal signal correction. Chemometr. Intell. Lab. Syst. 50 (2000) 47-52
16. Zarei K., Atabati M., and Malekshabani Z. Simultaneous spectrophotometric determination of iron, nickel and cobalt in micellar media by using direct orthogonal signal correction-partial least squares method. Anal. Chim. Acta 556 (2006) 247-254
17. Ghorbani R., Ghasemi J., and Abdollahi B. Conductometric simultaneous determination of acetic acid, monochloroacetic acid and trichloroacetic acid using orthogonal signal correction-partial least squares. J. Hazard. Mater. A131 (2006) 13-18
18. Nizai A., and Yazdanipour A. Spectrophotometric simultaneous determination of nitrophenol isomers by orthogonal signal correction and partial least squares. J. Hazard. Mater. 146 (2007) 421-427
19. Boulet J.C., Doco T., and Roger J.M. Improvement of calibration models using two successive orthogonal projection methods. Application to quantification of wine mannoproteins. Chemometr. Intell. Lab. Syst. 87 (2007) 295-302
20. Trygg J., and Wold S. Orthogonal projections to latent structures (O-PLS). J. Chemom. 16 (2002) 119-128
21. Gabrielsson J., Jonsson H., Airiau C., Schmidt B., Escott R., and Trygg J. OPLS methodology for analysis of pre-processing effects on spectroscopic data. Chemometr. Intell. Lab. Syst. 84 (2006) 153-158
22. Eriksson L., Toft M., Johansson E., Wold S., and Trygg J. Separating Y-predictive and Y-orthogonal variation in multi-block spectral data. J. Chemom. 20 (2006) 352-361
23. Gabrielsson J., Jonsson H., Airiau C., Schmidt B., Escott R., and Trygg J. The OPLS methodology for analysis of multi-block batch process data. J. Chemom. 20 (2006) 362-369
24. Trygg J., and Wold S. O2-PLS, a two-block (X-Y) latent variable regression (LVR) method with an integral OSC filter. J. Chemom. 17 (2003) 53-64
25. Trygg J. O2-PLS for qualitative and quantitative analysis in multivariate calibration. J. Chemom. 16 (2002) 283-293
26. Trygg J. Prediction and spectral profile estimation in multivariate calibration. J. Chemom. 18 (2004) 166-172
27. Duchesne C., and MacGregor C.D. Multivariate analysis and optimization of process variable trajectories for batch processes. Chemometr. Intell. Lab. Syst. 51 (2000) 125-137
28. Choi S.W., and Lee I.-B. Multiblock PLS-based localized process diagnosis. J. Process Control 15 (2005) 295-306
29. Ündey C., and Cinar A. Statistical monitoring of multistage, multiphase batch processes. IEEE Control Syst. Mag. 22 (2002) 40-52
30. Lu N.Y., Gao F.R., and Wang F.L. A sub-PCA modeling and on-line monitoring strategy for batch processes. AIChE J. 50 (2004) 255-259
31. Lu N.Y., and Gao F.R. Stage-based process analysis and quality prediction for batch processes. Ind. Eng. Chem. Res. 44 (2005) 3547-3555
32. Zhao S.J., Zhang J., and Xu Y.M. Monitoring of processes with multiple operating modes through multiple principle component analysis models. Ind. Eng. Chem. Res. 43 (2004) 7025-7035
33. Zhao S.J., Zhang J., and Xu Y.M. Performance monitoring of processes with multiple operating modes through multiple PLS models. J. Process Control 16 (2006) 763-772
34. Lu N.Y., and Gao F.R. Stage-based online quality control for batch processes. Ind. Eng. Chem. Res. 45 (2006) 2272-2280
35. Doan X.-T., Srinivasan R., Bapat P.M., and Wangikar P.P. Detection of phase shifts in batch fermentation via statistical analysis of the online measurements: a case study with rifamycin B fermentation. J. Biotechnol. 132 (2007) 156-166
36. Centner V., Massart D.-L., Noord O.E.D., Jong S.D., Vandeginste B.M., and Sterna C. Elimination of uninformative variables for multivariate calibration. Anal. Chem. 68 (1996) 3851-3858
37. Zhang J. Inferential estimation of polymer quality using bootstrap aggregated neural networks. Neural Netw. 12 (1999) 927-928
38. Zhang J. Developing robust non-linear models through bootstrap aggregated neural networks. Neurocomputing 25 (1999) 93-113
39. Zhang J., Morris A.J., Martin E.B., and Kiparissies C. Prediction of polymer quality in batch polymerization reactors using robust neural networks. Chem. Eng. J. 69 (1998) 135-143
40. Efron B., and Tibshirani R.J. An Introduction to the Bootstrap (1993), Chapman & Hall, New York
41. Wehrens R., Putter H., and Buydens L.M.C. The bootstrap: a tutorial. Chemometr. Intell. Lab. Syst. 54 (2000) 35-52
42. Shen Q., Jiang J.-H., Shen G.-L., and Yu R.-Q. Ridge estimated orthogonal signal correction for data preprocessing prior to PLS modeling: QSAR studies of cyclooxygenase-2 inhibitors. Chemometr. Intell. Lab. Syst. 82 (2006) 44-49
43. Nomikos P., and MacGregor J.F. Multivariate SPC charts for monitoring processes. Technometrics 37 (1995) 41-59
44. Cho H.W., and Kim K.J. A method for predicting future observations in the monitoring of a batch process. J. Qual. Technol. 35 (2003) 59-69
45. Birol G., ndey C., Parulekar S.J., and Cinar A. A morphologically structured model for penicillin production. Biotechnol. Bioeng. 77 (2002) 538-552
46. Birol G., ndey C., and Cinar A. A modular simulation package for fed-batch fermentation: penicillin production. Comput. Chem. Eng. 26 (2002) 1553-1565