메뉴 건너뛰기




Volumn 20, Issue 11-12, 2006, Pages 464-475

Impartial graphical comparison of multivariate calibration methods and the harmony/parsimony tradeoff

Author keywords

Degrees of freedom; Effective rank; Harmonious; L curve; Meta parameter selection; Multivariate calibration; Parsimonious

Indexed keywords

CALIBRATION; COMPUTATIONAL CHEMISTRY; DEGREES OF FREEDOM (MECHANICS); ERRORS; LEAST SQUARES APPROXIMATIONS; MEAN SQUARE ERROR; PRINCIPAL COMPONENT ANALYSIS;

EID: 34249328882     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.1025     Document Type: Article
Times cited : (23)

References (59)
  • 3
    • 85153987665 scopus 로고    scopus 로고
    • American Society for Testing and Materials, Annual Book of ASTM Standards, 3. 06, E1655, Standard Practices for Infrareds Multivariate, Quantitative Analysis, ASTM International: West Conshohocken, Pennsylvania, 1998, page 10.
    • American Society for Testing and Materials, Annual Book of ASTM Standards, Vol. 3. 06, E1655, Standard Practices for Infrareds Multivariate, Quantitative Analysis, ASTM International: West Conshohocken, Pennsylvania, 1998, page 10.
  • 4
    • 84952149204 scopus 로고
    • A statistical view of some chemometrics regression tools
    • Frank IE, Friedman JH. A statistical view of some chemometrics regression tools. Technometrics 1993; 35: 109-148.
    • (1993) Technometrics , vol.35 , pp. 109-148
    • Frank, I.E.1    Friedman, J.H.2
  • 5
    • 14944349678 scopus 로고    scopus 로고
    • Ridge regression optimization using a harmonious approach
    • Forrester JB, Kalivas JH. Ridge regression optimization using a harmonious approach. J. Chemom. 2004; 18: 372-384.
    • (2004) J. Chemom , vol.18 , pp. 372-384
    • Forrester, J.B.1    Kalivas, J.H.2
  • 6
    • 33847267364 scopus 로고    scopus 로고
    • Tikhonov regularization in standardized and general form for multivariate calibration with application towards removing unwanted spectral artifacts
    • Stout F, Kalivas JH. Tikhonov regularization in standardized and general form for multivariate calibration with application towards removing unwanted spectral artifacts. J. Chemom. 2006; 20: 22-33.
    • (2006) J. Chemom , vol.20 , pp. 22-33
    • Stout, F.1    Kalivas, J.H.2
  • 7
    • 9444271627 scopus 로고    scopus 로고
    • Effective rank for multivariate calibration methods
    • Seipel HA, Kalivas JH. Effective rank for multivariate calibration methods. J. Chemom. 2004; 18: 306-311.
    • (2004) J. Chemom , vol.18 , pp. 306-311
    • Seipel, H.A.1    Kalivas, J.H.2
  • 8
    • 85153981812 scopus 로고    scopus 로고
    • Seipel HA, Kalivas JH. Erratum to Seipel HA, Kalivas JH. Effective rank for multivariate calibration methods. J. Chemometrics 2004; 18: 306-311.
    • Seipel HA, Kalivas JH. Erratum to Seipel HA, Kalivas JH. Effective rank for multivariate calibration methods. J. Chemometrics 2004; 18: 306-311.
  • 9
    • 85153990072 scopus 로고    scopus 로고
    • J. Chemom
    • J. Chemom. 2005; 19: 64.
    • (2005) , vol.19 , pp. 64
  • 10
    • 28844445003 scopus 로고    scopus 로고
    • Multivariate calibration, an overview
    • Kalivas JH. Multivariate calibration, an overview. Anal. Let. 2005; 38: 2259-2279.
    • (2005) Anal. Let , vol.38 , pp. 2259-2279
    • Kalivas, J.H.1
  • 11
    • 0035701969 scopus 로고    scopus 로고
    • Pareto optimal multivariate calibration for spectroscopic data
    • Kalivas JH, Green RL. Pareto optimal multivariate calibration for spectroscopic data. Appl. Spectrosc. 2001; 55: 1645-1652.
    • (2001) Appl. Spectrosc , vol.55 , pp. 1645-1652
    • Kalivas, J.H.1    Green, R.L.2
  • 12
    • 0037185468 scopus 로고    scopus 로고
    • Graphical diagnostics for regression model determinations with consideration of the bias/variance trade-off
    • Green RL, Kalivas JH. Graphical diagnostics for regression model determinations with consideration of the bias/variance trade-off. Chemom. Intell. Lab. Syst. 2002; 60: 173-188.
    • (2002) Chemom. Intell. Lab. Syst , vol.60 , pp. 173-188
    • Green, R.L.1    Kalivas, J.H.2
  • 13
    • 1042298892 scopus 로고    scopus 로고
    • Pareto calibration with built-in wavelength selection
    • Kalivas JH. Pareto calibration with built-in wavelength selection. Anal. Chim. Acta 2004; 505: 9-14.
    • (2004) Anal. Chim. Acta , vol.505 , pp. 9-14
    • Kalivas, J.H.1
  • 14
    • 0026591475 scopus 로고
    • The H-principle in modeling with applications to chemometrics
    • Höskuldsson A. The H-principle in modeling with applications to chemometrics. Chemom. Intell. Lab. Syst. 1992; 14: 139-153.
    • (1992) Chemom. Intell. Lab. Syst , vol.14 , pp. 139-153
    • Höskuldsson, A.1
  • 16
    • 0000236333 scopus 로고    scopus 로고
    • The L-curve and its use in the numerical treatment of inverse problems
    • ed, WIT Press: South Hampton
    • Hansen PC. The L-curve and its use in the numerical treatment of inverse problems. In Computational Inverse Problems in Electrocardiography, Johnson P (ed.). WIT Press: South Hampton, 2001; 119-142.
    • (2001) Computational Inverse Problems in Electrocardiography , pp. 119-142
    • Hansen, P.C.1
  • 17
    • 0036684726 scopus 로고    scopus 로고
    • Efficient determination of multiple regularization parameters in a generalized L-curve framework
    • Belge M, Kilmer ME, Miller E. Efficient determination of multiple regularization parameters in a generalized L-curve framework. Inverse Probl. 2002; 18: 1161-1183.
    • (2002) Inverse Probl , vol.18 , pp. 1161-1183
    • Belge, M.1    Kilmer, M.E.2    Miller, E.3
  • 18
    • 0037366902 scopus 로고    scopus 로고
    • Assessment of Pareto calibration, stability, and wavelength selection
    • Anderson KJ, Kalivas JH. Assessment of Pareto calibration, stability, and wavelength selection. Appl. Spectrosc. 2003; 57: 309-316.
    • (2003) Appl. Spectrosc , vol.57 , pp. 309-316
    • Anderson, K.J.1    Kalivas, J.H.2
  • 19
    • 0027991651 scopus 로고
    • Multiwavelength microscopic analysis of a piece of painted chinaware: Classification and regression
    • Geladi P, Swerts J, Lindgren F. Multiwavelength microscopic analysis of a piece of painted chinaware: classification and regression. Chemom. Intell. Lab. Syst. 1994; 24: 145-167.
    • (1994) Chemom. Intell. Lab. Syst , vol.24 , pp. 145-167
    • Geladi, P.1    Swerts, J.2    Lindgren, F.3
  • 21
    • 0000181945 scopus 로고    scopus 로고
    • Interrelationships of multivariate regression methods using eigenvector basis sets
    • Kalivas JH. Interrelationships of multivariate regression methods using eigenvector basis sets. J. Chemom. 1999; 13: 111-132.
    • (1999) J. Chemom , vol.13 , pp. 111-132
    • Kalivas, J.H.1
  • 22
    • 0035242236 scopus 로고    scopus 로고
    • Basis sets for multivariate regression
    • Kalivas JH. Basis sets for multivariate regression. Anal. Chim. Acta 2001; 428: 31-40.
    • (2001) Anal. Chim. Acta , vol.428 , pp. 31-40
    • Kalivas, J.H.1
  • 24
    • 84972545853 scopus 로고
    • A statistical perspective on ill-posed inverse problems
    • O'Sullivan F. A statistical perspective on ill-posed inverse problems. Stat. Sci. 1986; 1: 502-527.
    • (1986) Stat. Sci , vol.1 , pp. 502-527
    • O'Sullivan, F.1
  • 25
    • 0032351389 scopus 로고    scopus 로고
    • On measuring and correcting the effects of data mining and model selection
    • Ye J. On measuring and correcting the effects of data mining and model selection. J. Am. Stat. Assoc. 1998; 93: 120-131.
    • (1998) J. Am. Stat. Assoc , vol.93 , pp. 120-131
    • Ye, J.1
  • 26
    • 0000507891 scopus 로고    scopus 로고
    • Pseudo-degrees of freedom for complex predictive models: The example of partial least squares
    • van der Voet H. Pseudo-degrees of freedom for complex predictive models: the example of partial least squares. J. Chemom. 1999; 13: 195-208.
    • (1999) J. Chemom , vol.13 , pp. 195-208
    • van der Voet, H.1
  • 27
    • 0000079353 scopus 로고    scopus 로고
    • Propagation of measurement error for the validation of predictions obtained by principal components regression and partial least squares
    • Faber K, Kowalski BR. Propagation of measurement error for the validation of predictions obtained by principal components regression and partial least squares. J. Chemom. 1997; 11: 181-238.
    • (1997) J. Chemom , vol.11 , pp. 181-238
    • Faber, K.1    Kowalski, B.R.2
  • 29
    • 0004031271 scopus 로고
    • Shrinking calibrations
    • Murray I, Cowe IA eds, VCH Publishers: New York, NY
    • Fearn T. Shrinking calibrations. In Making Light Work: Advances in Near Infrared Spectroscopy, Murray I, Cowe IA (eds). VCH Publishers: New York, NY, 1992; 147-152.
    • (1992) Making Light Work: Advances in Near Infrared Spectroscopy , pp. 147-152
    • Fearn, T.1
  • 30
    • 0003013906 scopus 로고
    • Regression on multivariate images: Principal component regression for modeling, prediction and visual diagnostic tools
    • Geladi P, Esbensen K. Regression on multivariate images: principal component regression for modeling, prediction and visual diagnostic tools. J. Chemom. 1991; 5: 97-112.
    • (1991) J. Chemom , vol.5 , pp. 97-112
    • Geladi, P.1    Esbensen, K.2
  • 31
    • 84983203442 scopus 로고
    • Extension and application of univariate figures of merit to multivariate calibration
    • Einay J Ed, Springer-Verlag: Berlin
    • Booksh KS, Wang Z. Extension and application of univariate figures of merit to multivariate calibration. In Chemometrics in Environmental Chemistry - Statistical Methods, Einay J (Ed.). Springer-Verlag: Berlin, 1995; 209-227.
    • (1995) Chemometrics in Environmental Chemistry - Statistical Methods , pp. 209-227
    • Booksh, K.S.1    Wang, Z.2
  • 32
    • 18944397868 scopus 로고
    • Theory of analytical chemistry
    • Booksh KS, Kowalski BR. Theory of analytical chemistry. Anal. Chem. 1994; 66: 782A-791A.
    • (1994) Anal. Chem , vol.66
    • Booksh, K.S.1    Kowalski, B.R.2
  • 33
    • 0009068821 scopus 로고
    • On regularized least norm problems
    • Dax A. On regularized least norm problems. SIAM J. Optimization 1992; 2: 602-618.
    • (1992) SIAM J. Optimization , vol.2 , pp. 602-618
    • Dax, A.1
  • 34
    • 0000364765 scopus 로고
    • Robust modeling with erratic data
    • Claerbout JF, Muir F. Robust modeling with erratic data. Geophysics 1973; 38: 826-844.
    • (1973) Geophysics , vol.38 , pp. 826-844
    • Claerbout, J.F.1    Muir, F.2
  • 36
    • 0008988926 scopus 로고
    • Linear inversion of band-limited reflection seismograms
    • Santosa F, Symes W. Linear inversion of band-limited reflection seismograms. SIAM J. Sci. Stat. Comput. 1986; 7: 1307-1330.
    • (1986) SIAM J. Sci. Stat. Comput , vol.7 , pp. 1307-1330
    • Santosa, F.1    Symes, W.2
  • 37
    • 0034888651 scopus 로고    scopus 로고
    • Calibration with absolute shrinkage
    • Öjelund H, Madsen H, Thyregod P. Calibration with absolute shrinkage. J. Chemom. 2001; 15: 497-509.
    • (2001) J. Chemom , vol.15 , pp. 497-509
    • Öjelund, H.1    Madsen, H.2    Thyregod, P.3
  • 38
    • 0036649051 scopus 로고    scopus 로고
    • Calibration with empirically weighted mean subset
    • Öjelund H, Madsen H, Thyregod P. Calibration with empirically weighted mean subset. Appl. Spectrosc. 2002; 56: 887-896.
    • (2002) Appl. Spectrosc , vol.56 , pp. 887-896
    • Öjelund, H.1    Madsen, H.2    Thyregod, P.3
  • 40
    • 0032361278 scopus 로고    scopus 로고
    • Penalized regressions: The bridge versus the lasso
    • Fu WJ. Penalized regressions: the bridge versus the lasso. J. Computnl. Graph. Statist. 1998; 7: 397-416.
    • (1998) J. Computnl. Graph. Statist , vol.7 , pp. 397-416
    • Fu, W.J.1
  • 41
    • 23844457879 scopus 로고    scopus 로고
    • Least squares estimation with complexity penalties
    • van de Geer S. Least squares estimation with complexity penalties. Math. Meth. Statist. 2001; 10: 355-375.
    • (2001) Math. Meth. Statist , vol.10 , pp. 355-375
    • van de Geer, S.1
  • 42
    • 1542784498 scopus 로고    scopus 로고
    • Variable selection via nonconcave penalized likelihood and its oracle properties
    • Fan J, Li R. Variable selection via nonconcave penalized likelihood and its oracle properties. J. Am. Statist. Assoc. 2001; 96: 1348-1360.
    • (2001) J. Am. Statist. Assoc , vol.96 , pp. 1348-1360
    • Fan, J.1    Li, R.2
  • 43
    • 0001287271 scopus 로고    scopus 로고
    • Regression shrinkage and selection via the lasso
    • Tibshirani R. Regression shrinkage and selection via the lasso. J. R. Statist. Soc. B 1996; 58: 267-288.
    • (1996) J. R. Statist. Soc. B , vol.58 , pp. 267-288
    • Tibshirani, R.1
  • 44
    • 33846654921 scopus 로고    scopus 로고
    • Wavelength selection for multivariate calibration using Tikhonov regularization
    • Stout F, Héberger K, Kalivas JH. Wavelength selection for multivariate calibration using Tikhonov regularization. Appl. Spectrosc. 2007; 61: 85-95.
    • (2007) Appl. Spectrosc , vol.61 , pp. 85-95
    • Stout, F.1    Héberger, K.2    Kalivas, J.H.3
  • 45
    • 85153993050 scopus 로고    scopus 로고
    • Evaluation of multivariate calibration using a Tikhonov regularization approach and the generalized pair-correlation method with non-linear data
    • in press
    • Stout F, Kalivas JH. Evaluation of multivariate calibration using a Tikhonov regularization approach and the generalized pair-correlation method with non-linear data. Anal. Let. (in press).
    • Anal. Let
    • Stout, F.1    Kalivas, J.H.2
  • 48
    • 32044449925 scopus 로고
    • Generalized cross-validation as a method for choosing a good ridge parameter
    • Golub GH, Heath M, Wahba G. Generalized cross-validation as a method for choosing a good ridge parameter. Technometrics 1979; 21: 215-223.
    • (1979) Technometrics , vol.21 , pp. 215-223
    • Golub, G.H.1    Heath, M.2    Wahba, G.3
  • 49
    • 32444445138 scopus 로고    scopus 로고
    • A modification of ICOMP criterion for estimation of optimum complexity of PCR models
    • Capron X, Walczak B, de Noord OE, Massart DL. A modification of ICOMP criterion for estimation of optimum complexity of PCR models. J. Chemom. 2005; 19: 308-316.
    • (2005) J. Chemom , vol.19 , pp. 308-316
    • Capron, X.1    Walczak, B.2    de Noord, O.E.3    Massart, D.L.4
  • 52
    • 21144474350 scopus 로고
    • Linear model selection by cross-validation
    • Shao J. Linear model selection by cross-validation. J. Am. Statist. Assoc. 1993; 88: 486-494.
    • (1993) J. Am. Statist. Assoc , vol.88 , pp. 486-494
    • Shao, J.1
  • 53
    • 0021428040 scopus 로고
    • Experimental design: Review and comment
    • Steinberg DM, Hunter WG. Experimental design: review and comment. Technometrics 1984; 26: 71-97.
    • (1984) Technometrics , vol.26 , pp. 71-97
    • Steinberg, D.M.1    Hunter, W.G.2
  • 54
    • 0027156988 scopus 로고
    • Designs for mixture and process variables applied in tablet formulations
    • Duineveld CAA, Smilde AK, Doornbos DA. Designs for mixture and process variables applied in tablet formulations. Anal. Chim. Acta 1993; 277: 455-465.
    • (1993) Anal. Chim. Acta , vol.277 , pp. 455-465
    • Duineveld, C.A.A.1    Smilde, A.K.2    Doornbos, D.A.3
  • 55
    • 33745262163 scopus 로고    scopus 로고
    • Desensitizing models using covariance matrix transforms or counter-balanced distortions
    • DiFoggio R. Desensitizing models using covariance matrix transforms or counter-balanced distortions. J. Chemom. 2005; 19: 203-215.
    • (2005) J. Chemom , vol.19 , pp. 203-215
    • DiFoggio, R.1
  • 57
    • 0034385877 scopus 로고    scopus 로고
    • Networking of near infrared spectroscopy instruments for rapeseed analysis: A comparison of different procedures
    • Tillman P, Reinhardt T, Paul C. Networking of near infrared spectroscopy instruments for rapeseed analysis: a comparison of different procedures. J. Near Infrared Spectrosc. 2000; 8: 103-107.
    • (2000) J. Near Infrared Spectrosc , vol.8 , pp. 103-107
    • Tillman, P.1    Reinhardt, T.2    Paul, C.3
  • 58
    • 0242669997 scopus 로고    scopus 로고
    • A perfect smoother
    • Eliers PHC. A perfect smoother. Anal. Chem. 2003; 75: 3631-3636.
    • (2003) Anal. Chem , vol.75 , pp. 3631-3636
    • Eliers, P.H.C.1
  • 59
    • 18844419243 scopus 로고    scopus 로고
    • A general computational method for converting normal spectra into derivative spectra
    • Yeow YL, Leon YK. A general computational method for converting normal spectra into derivative spectra. Appl. Spectrosc. 2005; 59: 584-592.
    • (2005) Appl. Spectrosc , vol.59 , pp. 584-592
    • Yeow, Y.L.1    Leon, Y.K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.