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Home » Links and downloads » Papers » Reliability of multivariate calibration

  • J.W.B. Braga and R.J. Poppi
    Comparison of variance sources and confidence limits in two PLSR models for determination of the polymorphic purity of carbamazepine
    Chemometrics and Intelligent Laboratory Systems, 80 (2006) 50-56
    Abstract; request
  • V. Centner, D.-L. Massart, O.E. De Noord, S. De Jong, B.M. Vandeginste and C. Sterna
    Elimination of uninformative variables for multivariate calibration
    Analytical Chemistry, 68 (1996) 3851-3858
    Abstract
  • M.C. Denham
    Prediction intervals in partial least squares
    Journal of Chemometrics, 11 (1997) 39-52
    Abstract
  • M.C. Denham
    Choosing the number of factors in partial least squares regression: estimating and minimizing the mean squared error of prediction
    Journal of Chemometrics, 14 (2000) 351-361
    Abstract
  • R. DiFoggio
    Guidelines for applying chemometrics to spectra: feasibility and error propagation
    Applied Spectroscopy, 54 (2000) 94A-113A
    Abstract; info
  • N.M. Faber and B.R. Kowalski
    Prediction error in least squares regression: further critique on the deviation used in The Unscrambler
    Chemometrics and Intelligent Laboratory Systems, 34 (1996) 283-292
    Abstract; request
  • N.M. Faber and B.R. Kowalski
    Propagation of measurement errors for the validation of predictions obtained by principal component regression and partial least squares
    Journal of Chemometrics, 11 (1997) 181-238
    Abstract; request
  • N.M. Faber, D.L. Duewer, S.J. Choquette, T.L. Green and S.N. Chesler
    Characterizing the uncertainty in near-infrared spectroscopic prediction of mixed-oxygenate concentrations in gasoline: sample-specific prediction intervals
    Analytical Chemistry, 70 (1998) 2972-2982; 70 (1998) 4877
    Abstract; request
  • N.M. Faber
    A closer look at the bias-variance tradeoff in multivariate calibration
    Journal of Chemometrics, 13 (1999) 185-192
    Abstract; request
  • N.M. Faber
    Improved computation of the standard error in the regression coefficient estimates of a multivariate calibration model
    Analytical Chemistry, 72 (2000) 4675-4676
    Abstract; request
  • N.M. Faber
    Comparison of two recently proposed expressions for partial least squares regression prediction error
    Chemometrics and Intelligent Laboratory Systems, 52 (2000) 123-134
    Abstract; request
  • N.M. Faber
    Uncertainty estimation for multivariate regression coefficients
    Chemometrics and Intelligent Laboratory Systems, 64 (2002) 169-179
    Abstract; request
  • N.M. Faber, X.-H. Song and P.K. Hopke
    Sample-specific standard error of prediction for partial least squares regression
    Trends in Analytical Chemistry, 22 (2003) 330-334
    Abstract; request.
  • J.A. Fernández Pierna, L. Jin, F. Wahl, N.M. Faber and D.L. Massart
    Estimation of partial least squares regression (PLSR) prediction uncertainty when the reference values carry a sizeable measurement error
    Chemometrics and Intelligent Laboratory Systems, 65 (2003) 281-291
    Abstract; request
  • N.B. Gallagher, B.M. Wise and D.M. Sheen
    Error analysis for estimation of trace vapor concentration-pathlength in stack plumes
    Applied Spectroscopy, 57 (2003) 614-621.
    Abstract; request
  • M.L. Griffiths, R.P. Barbagallo and J.T. Keer
    Multiple and simultaneous fluorophore detection using fluorescence spectrometry and partial least-squares regression with sample-specific confidence intervals
    Analytical Chemistry, 78 (2006) 513-523
    Abstract; request
  • M.L. Griffiths and S.L.R. Ellison
    A simple numerical method of estimating the contribution of reference value uncertainties to sample-specific uncertainties in multivariate regression
    Chemometrics and Intelligent Laboratory Systems, 83 (2006) 133-138
    Abstract; request
  • J.T. Hwang and A. Ding
    Prediction intervals for artificial neural networks
    Journal of the American Statistical Association, 92 (1997) 748-757
    Abstract
  • H. Martens and M. Martens
    Modified Jack-knife estimation of parameter uncertainty in bilinear modelling by partial least squares regression (PLSR)
    Food Quality and Preference, 11 (2000) 5-16
    Abstract
  • H. Martens, M. Høy, F. Westad, D. Folkenberg and M. Martens
    Analysis of designed experiments by stabilised PLS Regression and jack-knifing
    Chemometrics and Intelligent Laboratory Systems, 58 (2001) 151-170
    Abstract
  • B. Nadler and R.R. Coifman
    Partial least squares, Beer's law and the net analyte signal: statistical modeling and analysis
    Journal of Chemometrics, 19 (2005) 45-54
    Abstract; download
  • B. Nadler and R.R. Coifman
    The prediction error in CLS and PLS: the importance of feature selection prior to multivariate calibration
    Journal of Chemometrics, 19 (2005) 107-118
    Abstract; download
  • A.C. Olivieri
    A simple approach to uncertainty propagation in preprocessed multivariate calibration
    Journal of Chemometrics, 16 (2002) 207-217
    Abstract; request
  • A. Phatak, P.M. Reilly and A. Penlidis
    An approach to interval estimation in partial least squares regression
    Analytica Chimica Acta, 277 (1993) 495-501
    Abstract; request
  • A.L. Pomerantsev and O.Ye. Rodionova
    Prediction of antioxidants activity using DSC measurements. A feasibility study
    Aging of Polymers, Polymer Blends and Polymer Composites, 2, Nova science Publishers, NY, USA, 2002, pp. 19-29 (ISBN 1-59033-256-3)
    Request
  • S. Serneels, P. Lemberge and P. J. Van Espen
    Sample specific prediction intervals in SIMPLS
    In: M. Vilares, M. Tenenhaus, P. Coelho, V. Esposito Vinzi and A. Morineau (eds.), PLS and related methods, pp. 219-233. DECISIA, Levallois Perret, France (2003)
    Abstract; download
  • S. Serneels, P. Lemberge and P.J. Van Espen
    Calculation of PLS prediction intervals using efficient recursion relations for the Jacobian matrix
    Journal of Chemometrics, 18 (2004) 76-80
    Abstract; request
  • S. Serneels, C. Croux and P.J. Van Espen
    Influence properties of partial least squares regression
    Chemometrics and Intelligent Laboratory Systems, 71 (2004) 13-20
    Abstract; request
  • P. Stoica and T. Söderström
    Partial least squares: a first-order analysis
    Scandinavian Journal of Statistics, 25 (1998) 17-24
    Abstract; request
  • H. van der Voet
    Pseudo-degrees of freedom for complex predictive models: the example of partial least squares
    Journal of Chemometrics, 13 (1999) 195-208
    Abstract; request
  • R. Wehrens and W.E. Van der Linden
    Bootstrapping principal component regression models
    Journal of Chemometrics, 11 (1997) 157-171
    Abstract; download from the home page of Dr. Ron Wehrens (» People » Dr. Ron Wehrens » Publication list) as paper 13 (icon_pdf.gif=327 kB)
  • F. Westad and H. Martens
    Variable selection in near infrared spectroscopy based on significance testing in partial least squares regression
    Journal of Near Infrared Spectroscopy, 8 (2000) 117-124
    Abstract; request
  • R. Wolthuis, G.C.H. Tjiang, G.J. Puppels, T.C. Bakker Schut
    Estimating the influence of experimental parameters on the prediction error of PLS calibration models based on Raman spectra
    Journal of Raman Spectroscopy, 37 (2006) 447-466
    Abstract; request