Transfer of Multivariate Calibration Models

Comprehensive Chemometrics

Volumn 3, Issue , 2009, Pages 345-378

  Brown, S D ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

Calibration transfer; Direct standardization; Model updating; Multivariate instrument standardization; Near infrared spectroscopy; Orthogonal signal correction; Piecewise direct standardization; Signal processing; Slope and bias correction

Indexed keywords

EID: 84882471069     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-044452701-1.00077-6     Document Type: Chapter

References (101)

1. Olivieri A.C., Faber N.K.M., Ferre J., Boque R., Kalivas J.H., Mark H. Uncertainty Estimation and Figures of Merit for Multivariate Calibration. Pure Appl. Chem. 2006, 78:633-661.
2. Artursson T., Ekloev T., Lundstroem I., Maartensson P. Drift Correction for Gas Sensors Using Multivariate Methods. J. Chemom. 2000, 14:711-723.
3. Gabrielsson J., Trygg J. Recent Developments in Multivariate Calibration. Crit. Rev. Anal. Chem. 2006, 36:243-255.
4. Adhihetty I.S., Mcguire J.A., Wangmaneerat B., Niemczyk T.M., Haaland D.M. Achieving Transferable Multivariate Spectral Calibration Models - Demonstration with Infrared-Spectra of Thin-Film Dielectrics on Silicon. Anal. Chem. 1991, 63:2329-2338.
5. Brown S.D., Tan H.W., Feudale R.N. Improving the Robustness of Multivariate Calibrations. ACS Symp. Ser. 2005, 894:15-30.
6. Denoord O.E. Multivariate Calibration Standardization. Chemom. Intell. Lab. Syst. 1994, 25:85-97.
7. Feudale R.N., Woody N.A., Tan H., Myles A.J., Brown S.D. Transfer of Multivariate Calibration Models: A Review. Chemom. Intell. Lab. Syst. 2002, 64:181-192.
8. Fearn T. Standardisation and Calibration Transfer for Near Infrared Instruments: A Review. J. Near Infrared Spectrosc. 2001, 9:229-244.
9. Dean T.A., Kowalski B.R. Multivariate Instrument Standardization: Review of the State of the Art. Computer-Assisted Analytical Spectroscopy 1996, 175-187. John Wiley&Sons, Chichester, U.K. S.D. Brown (Ed.).
10. Bouveresse E., Massart D.L. Standardisation of Near-Infrared Spectrometric Instruments: A Review. Vib. Spectrosc. 1996, 11:3-15.
11. Woody N.A., Feudale R.N., Myles A.J., Brown S.D. Transfer of Multivariate Calibrations between Four Near-Infrared Spectrometers Using Orthogonal Signal Correction. Anal. Chem. 2004, 76:2595-2600.
12. Lin J., Lo S.C., Brown C.W. Calibration Transfer from a Scanning Near-IR Spectrophotometer to a FT-Near-IR Spectrophotometer. Anal. Chim. Acta 1997, 349:263-269.
13. Swierenga H., Haanstra W.G., de Weijer A.P., Buydens L.M.C. Comparison of Two Different Approaches toward Model Transferability in NIR Spectroscopy. Appl. Spectrosc. 1998, 52:7-16.
14. Koehler F.W., Small G.W., Combs R.J., Knapp R.B., Kroutil R.T. Calibration Transfer Algorithm for Automated Qualitative Analysis by Passive Fourier Transform Infrared Spectrometry. Anal. Chem. 2000, 72:1690-1698.
15. Wulfert F., Kok W.T., de Noord O.E., Smilde A.K. Correction of Temperature-Induced Spectral Variation by Continuous Piecewise Direct Standardization. Anal. Chem. 2000, 72:1639-1644.
16. Ozdemir D., Mosley M., Williams R. Hybrid Calibration Models: An Alternative to Calibration Transfer. Appl. Spectrosc. 1998, 52:599-603.
17. Flaten G.R., Walmsley A.D. Using Design of Experiments to Select Optimum Calibration Model Parameters. Analyst 2003, 128:935-943.
18. Hoskuldsson A. Variable and Subset Selection in PLS Regression. Chemom. Intell. Lab. Syst. 2001, 55:23-38.
19. Heise H.M., Damm U., Lampen P., Davies A.N., McIntyre P.S. Spectral Variable Selection for Partial Least Squares Calibration Applied to Authentication and Quantification of Extra Virgin Olive Oils Using Fourier Transform Raman Spectroscopy. Appl. Spectrosc. 2005, 59:1286-1294.
20. Bakeev K.A., Kurtyka B. Sources of Measurement Variability and Their Effect on the Transfer of Near Infrared Spectral Libraries. J. Near Infrared Spectrosc. 2005, 13:339-348.
21. Ganz, A. M.; Tracy, D. H.; Hoult, R. A. Standardizing a Spectrometric Instrument. European Patent EP 0 560 006 A2, 1993.
22. Sahni N.S., Isaksson T., Naes T. Comparison of Methods for Transfer of Calibration Models in Near-Infrared Spectroscopy: A Case Study Based on Correcting Path Length Differences Using Fiber-Optic Transmittance Probes in In-Line Near-Infrared Spectroscopy. Appl. Spectrosc. 2005, 59:487-495.
23. Thygesen L.G., Lundqvist S.O. NIR Measurement of Moisture Content in Wood under Unstable Temperature Conditions. Part 2. Handling Temperature Fluctuations. J. Near Infrared Spectrosc. 2000, 8:191-199.
24. Chu X.L., Yuan H.F., Lu W.Z. In-Line Monitoring of Several Pilot Scale Catalytic Reforming Units Using a Short-Wavelength Near Infrared Analyser. J. Near Infrared Spectrosc. 2005, 13:37-45.
25. Pereira C.F., Pimentel M.F., Harrop Galvao R.K., Honorato F.A., Stragevitch L., Martins M.N. A Comparative Study of Calibration Transfer Methods for Determination of Gasoline Quality Parameters in Three Different Near Infrared Spectrometers. Anal. Chim. Acta 2008, 611:41-47.
26. Greensill C.V., Wolfs P.J., Spiegelman C.H., Walsh K.B. Calibration Transfer between PDA-Based NIR Spectrometers in the NIR Assessment of Melon Soluble Solids Content. Appl. Spectrosc. 2001, 55:647-653.
27. Greensill C.V., Walsh K.B. Calibration Transfer between Miniature Photodiode Array-Based Spectrometers in the Near Infrared Assessment of Mandarin Soluble Solids Content. J. Near Infrared Spectrosc. 2002, 10:27-35.
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. Goicoechea H.C., Olivieri A.C. Wavelength Selection by Net Analyte Signals Calculated with Multivariate Factor-Based Hybrid Linear Analysis (HLA). A Theoretical and Experimental Comparison with Partial Least-Squares (PLS). Analyst 1999, 124:725-731.
30. 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.
31. Ferre J., Faber N.M. Net Analyte Signal Calculation for Multivariate Calibration. Chemom. Intell. Lab. Syst. 2003, 69:123-136.
32. Mark H., Workman J. Chemometrics in Spectroscopy - Variable Selection. Spectroscopy 1988, 3:28-36.
33. Swierenga H., Wulfert F., de Noord O.E., de Weijer A.P., Smilde A.K., Buydens L.M.C. Development of Robust Calibration Models in Near Infra-Red Spectrometric Applications. Anal. Chim. Acta 2000, 411:121-135.
34. Swierenga H., de Weijer A.P., Buydens L.M.C. Robust Calibration Model for On-Line and Off-Line Prediction of Poly(Ethylene Terphthalate) Yarn Shrinkage by Raman Spectroscopy. J. Chemom. 1999, 13:237-249.
35. Han Q., Wu H., Cai C., Xu L., Yu R. An Ensemble of Monte Carlo Uninformative Variable Elimination for Wavelength Selection. Anal. Chim. Acta 2008, 612:121-125.
36. Hemmateenejad A., Ghavami R., Miri R., Shamsipur M. Net Analyte Signal-Based Simultaneous Determination of Antazoline and Naphazoline Using Wavelength Region Selection by Experimental Design-Neural Networks. Talanta 2006, 68:1222-1229.
37. Ozdemir D., Williams R. Multi-Instrument Calibration with Genetic Regression in UV-Visible Spectroscopy. Appl. Spectrosc. 1999, 53:210-217.
38. Saranwong S., Kawano S. A Simple Method of Instrument Standardisation for a Near Infrared Sorting Machine: The Utilisation of Average Spectra as Input Vectors. J. Near Infrared Spectrosc. 2004, 12:359-365.
39. Blank T.B., Sum S.T., Brown S.D., Monfre S.L. Transfer of Near-Infrared Multivariate Calibrations without Standards. Anal. Chem. 1996, 68:2987-2995.
40. Shenk J.S., Westerhaus M.O., Templeton W.C. Calibration Transfer between Near-Infrared Reflectance Spectrophotometers. Crop Sci. 1985, 25:159-161.
41. Norgaard L. Direct Standardization Multi Wavelength Fluorescence Spectroscopy. Chemom. Intell. Lab. Syst. 1995, 29:283-293.
42. Shenk, J. S.; Westerhaus, M. O. Optical Instrument Calibration System. U.S. Patent 4,866,644, 1989.
43. Watari M., Ozaki Y. Practical Calibration Correction Method for the Maintenance of an On-Line Near-Infrared Monitoring System for Molten Polymers. Appl. Spectrosc. 2006, 60:529-538.
44. Bouveresse E., Massart D.L., Dardenne P. Modified Algorithm for Standardization of Near-Infrared Spectrometric Instruments. Anal. Chem. 1995, 67:1381-1389.
45. Forina M., Casolino C. Transfer of Spectra by Means of Local Correction. Quim. Anal. 1999, 18:61-71.
46. Osborne B.G., Kotwal Z., Wesley I.J., Saunders L., Dardenne P., Shenk J.S. Optical Matching of Near Infrared Reflectance Monochromator Instruments for the Analysis of Ground and Whole Wheat. J. Near Infrared Spectrosc. 1999, 7:167-178.
47. Anderson C.E., Kalivas J.H. Fundamentals of Calibration Transfer through Procrustes Analysis. Appl. Spectrosc. 1999, 53:1268-1276.
48. Forina M., Casolino C. Improvement of Slope Bias Correction for the Intercalibration of Different Instruments. Quim. Anal. 1999, 18:49-59.
49. Wang Y., Veltkamp D.J., Kowalski B.R. Multivariate Instrument Standardization. Anal. Chem. 1991, 63:2750-2756.
50. Wang Y., Kowalski B.R. Standardization of Second-Order Instruments. Anal. Chem. 1993, 65:1174-1180.
51. Wang Y., Kowalski B.R. Calibration Transfer and Measurement Stability of Near-Infrared Spectrometers. Appl. Spectrosc. 1992, 46:764-771.
52. Kowalski, B. R.; Veltkamp, D. J.; Wang, Y. Calibration Transfer for Analytical Instruments. U.S. Patent 5,459,677, 1995.
53. Kowalski, B. R.; Wang, Y. Calibration Transfer for Second Order Analytical Instruments. U.S. Patent 5,559,728, 1996.
54. Wang Z.Y., Dean T., Kowalski B.R. Additive Background Correction Multivariate Instrument Standardization. Anal. Chem. 1995, 67:2379-2385.
55. Lin J. Near-IR Calibration Transfer between Different Temperatures. Appl. Spectrosc. 1998, 52:1591-1596.
56. Wang Y.D., Lysaght M.J., Kowalski B.R. Improvement of Multivariate Calibration through Instrument Standardization. Anal. Chem. 1992, 64:562-564.
57. Barring H.K., Boelens H.F.M., de Noord O.E., Smilde A.K. Optimizing Meta-Parameters in Continuous Piecewise Direct Standardization. Appl. Spectrosc. 2001, 55:458-466.
58. Bouveresse E., Massart D.L. Improvement of the Piecewise Direct Standardisation Procedure for the Transfer of NIR Spectra for Multivariate Calibration. Chemom. Intell. Lab. Syst. 1996, 32:201-213.
59. Gemperline P.J., Cho J.H., Aldridge P.K., Sekulic S.S. Appearance of Discontinuities in Spectra Transformed by the Piecewise Direct Instrument Standardization Procedure. Anal. Chem. 1996, 68:2913-2915.
60. Chen C.S., Brown C.W., Lo S.C. Calibration Transfer from Sample Cell to Fiber-Optic Probe. Appl. Spectrosc. 1997, 51:744-748.
61. Kalivas J.H. Learning from Procrustes Analysis to Improve Multivariate Calibration. J. Chemom. 2008, 22:227-234.
62. Walczak B., Bouveresse E., Massart D.L. Standardization of Near-Infrared Spectra in the Wavelet Domain. Chemom. Intell. Lab. Syst. 1997, 36:41-51.
63. Wold S., Trygg J., Berglund A., Antti H. Some Recent Developments in PLS Modeling. Chemom. Intell. Lab. Syst. 2001, 58:131-150.
64. Tan H., Brown S.D. Wavelet Analysis Applied to Removing Non-Constant, Varying Spectroscopic Background in Multivariate Calibration. J. Chemom. 2002, 16:228-240.
65. Alsberg B.K., Woodward A.M., Winson M.K., Rowland J.J., Kell D.B. Variable Selection in Wavelet Regression Models. Anal. Chim. Acta 1998, 368:29-44.
66. Park K.S., Ko Y.H., Lee H., Jun C.H., Chung H., Ku M.S. Near-Infrared Spectral Data Transfer Using Independent Standardization Samples: A Case Study on the Trans-Alkylation Process. Chemom. Intell. Lab. Syst. 2001, 55:53-65.
67. Tan H.W., Brown S.D. Wavelet Hybrid Direct Standardization of Near-Infrared Multivariate Calibrations. J. Chemom. 2001, 15:647-663.
68. Duponchel L., Ruckebusch C., Huvenne J.P., Legrand P. Standardisation of Near Infrared Spectrometers Using Artificial Neural Networks. J. Near Infrared Spectrosc. 1999, 7:155-166.
69. Despagne F., Walczak B., Massart D.L. Transfer of Calibrations of Near-Infrared Spectra Using Neural Networks. Appl. Spectrosc. 1998, 52:732-745.
70. Goodacre R., Timmins E.M., Jones A., Kell D.B., Maddock J., Heginbothom M.L., Magee J.T. On Mass Spectrometer Instrument Standardization and Interlaboratory Calibration Transfer Using Neural Networks. Anal. Chim. Acta 1997, 348:511-532.
71. Andrews D.T., Wentzell P.D. Applications of Maximum Likelihood Principal Component Analysis: Incomplete Data Sets and Calibration Transfer. Anal. Chim. Acta 1997, 350:341-352.
72. Xie Y.L., Hopke P.K., Paatero P. Calibration Transfer as a Data Reconstruction Problem. Anal. Chim. Acta 1999, 384:193-205.
73. Teppola P., Mujunen S.P., Minkkinen P. Kalman Filter for Updating the Coefficients of Regression Models. A Case Study from an Activated Sludge Waste-Water Treatment Plant. Chemom. Intell. Lab. Syst. 1999, 45:371-384.
74. Siska J.J., Hurburgh C.R. The Standardisation of Near Infrared Instruments Using Master Selection and Wiener Filter Methods. J. Near Infrared Spectrosc. 2001, 9:107-116.
75. de la Pena A.M., Espinosa-Mansilla A., Valenzuela M.I.A., Goicoechea H.C., Olivieri A.C. Comparative Study of Net Analyte Signal-Based Methods and Partial Least Squares for the Simultaneous Determination of Amoxycillin and Clavulanic Acid by Stopped-Flow Kinetic Analysis. Anal. Chim. Acta 2002, 463:75-88.
76. Geladi P. Some Recent Trends in the Calibration Literature. Chemom. Intell. Lab. Syst. 2002, 60:211-224.
77. Wehlburg C.M., Haaland D.M., Melgaard D.K., Martin L.E. New Hybrid Algorithm for Maintaining Multivariate Quantitative Calibrations of a Near-Infrared Spectrometer. Appl. Spectrosc. 2002, 56:605-614.
78. Eilers P.H.C. Generalized Linear Regression on Sampled Signals and Curves: A P-Spline Approach. Technometrics 1999, 41:1-13.
79. Bickel P.J., Li B. Regularization in Statistics. Test 2006, 15:271-303.
80. Stout F., Baines M.R., Kalivas J.H. Impartial Graphical Comparison of Multivariate Calibration Methods and the Harmony/Parsimony Tradeoff. J. Chemom. 2006, 20:464-475.
81. Stout F., Kalivas J.H. Tikhonov Regularization in Standardized and General Form for Multivariate Calibration with Application towards Removing Unwanted Spectral Artifacts. J. Chemom. 2006, 20:22-33.
82. Stout F., Kalivas J.H., Heberger K. Wavelength Selection for Multivariate Calibration Using Tikhonov Regularization. Appl. Spectrosc. 2007, 61:85-95.
83. Shih W.-C., Bechtel K.L., Feld M.S. Constrained Regularization: Hybrid Method for Multivariate Calibration. Anal. Chem. 2007, 79:234-239.
84. Myles A.J., Zimmerman T.A., Brown S.D. Transfer of Multivariate Classification Models between Laboratory and Process Near-Infrared Spectrometers for the Discrimination of Green Arabica and Robusta Coffee Beans. Appl. Spectrosc. 2006, 60:1198-1203.
85. Kennard R.W., Stone L.A. Computer-Aided Design of Experiments. Technometrics 1969, 11:137-148.
86. Jouan-Rimbaud D., Bouveresse D.J.R., Massart D.L., Saby C.A., Puel C. Characterisation of the Representativity of Selected Sets of Samples in Multivariate Calibration and Pattern Recognition. Anal. Chim. Acta 1997, 350:149-161.
87. Bouveresse E., Massart D.L., Dardenne P. Calibration Transfer across Near-Infrared Spectrometric Instruments Using Shenks Algorithm - Effects of Different Standardization Samples. Anal. Chim. Acta 1994, 297:405-416.
88. Wang Y.D., Kowalski B.R. Temperature-Compensating Calibration Transfer for Near-Infrared Filter Instruments. Anal. Chem. 1993, 65:1301-1303.
89. Isaksson T., Næs T. The Effect of Multiplicative Scatter Correction (MSC) and Linearity Improvement in NIR Spectroscopy. Appl. Spectrosc. 1988, 42:1273-1284.
90. Sum S.T., Brown S.D. Standardization of Fiber-Optic Probes for Near-Infrared Multivariate Calibrations. Appl. Spectrosc. 1998, 52:869-877.
91. Tan H.W., Sum S.T., Brown S.D. Improvement of a Standard-Free Method for Near-Infrared Calibration Transfer. Appl. Spectrosc. 2002, 56:1098-1106.
92. Geladi P., Barring H., Dabakk E., Trygg J., Antti H., Wold S., Karlberg B. Calibration Transfer for Predicting Lake-Water pH from Near Infrared Spectra of Lake Sediments. J. Near Infrared Spectrosc. 1999, 7:251-264.
93. Zhu D., Ji B., Meng C., Shi B., Tu Z., Qing Z. The Application of Direct Orthogonal Signal Correction for Linear and Non-Linear Multivariate Calibration. Chemom. Intell. Lab. Syst. 2008, 90:108-115.
94. Fearn T. On Orthogonal Signal Correction. Chemom. Intell. Lab. Syst. 2000, 50:47-52.
95. Feudale R.N., Tan H., Brown S.D. Piecewise Orthogonal Signal Correction. Chemom. Intell. Lab. Syst. 2002, 63:129-138.
96. Feudale R.N., Tan H., Brown S.D. Improved Piecewise Orthogonal Signal Correction Algorithm. Appl. Spectrosc. 2003, 57:1201-1206.
97. Wold S., Antti H., Lindgren F., Ohman J. Orthogonal Signal Correction of Near-Infrared Spectra. Chemom. Intell. Lab. Syst. 1998, 44:175-185.
98. Westerhuis J.A., de Jong S., Smilde A.K. Direct Orthogonal Signal Correction. Chemom. Intell. Lab. Syst. 2001, 56:13-25.
99. Sjoblom J., Svensson O., Josefson M., Kullberg H., Wold S. An Evaluation of Orthogonal Signal Correction Applied to Calibration Transfer of Near Infrared Spectra. Chemom. Intell. Lab. Syst. 1998, 44:229-244.
100. Ergon R. Finding Y-Relevant Part of X by Use of PCR and PLSR Model Reduction Methods. J. Chemom. 2007, 21:537-546.
101. Nadler B., Coifman R.R. Partial Least Squares, Beer's Law and the Net Analyte Signal: Statistical Modeling and Analysis. J. Chemom. 2005, 19:45-54.