CV-ANOVA for significance testing of PLS and OPLS® models

Journal of Chemometrics

Volumn 22, Issue 11-12, 2008, Pages 594-600

  Eriksson, Lennart ^a   Trygg, Johan ^b   Wold, Svante ^a  

^a Umetrics AB   (Sweden)

^b UMEÅ UNIVERSITY   (Sweden)

Author keywords

ANOVA; Cross validation; OPLS; Predictive score; Significance testing

Indexed keywords

COMPUTATIONAL CHEMISTRY;

CORRELATED VARIABLES; CROSS VALIDATION; DE-INKING; MISSING DATA; MULTIVARIATE CALIBRATION; OPLS; PLS MODELLING; PREDICTIVE SCORE; SIGNIFICANCE TESTING;

ANALYSIS OF VARIANCE (ANOVA);

EID: 57149116166     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.1187     Document Type: Conference Paper

References (21)

1. Ståhle L, Wold S. Analysis of variance (ANOVA). Chemometr. Intell. Lab. Syst. 1989; 6: 259-272.
2. Ståhle L, Wold S. Multivariate analysis of variance (MANOVA). Chemometr. Intell. Lab. Syst. 1990; 9: 127-141.
3. Wold S, Sjöström M, Eriksson L. PLS-regression: a basic tool of chemometrics. Chemometr. Intell. Lab. Syst. 2001; 58: 109-130.
4. Trygg J, Wold S. Orthogonal projections to latent structures (OPLS). J. Chemometr. 2002; 16: 119-128.
5. Box GEP, Hunter WG, Hunter JS. Statistics for Experimenters (2nd edn). Wiley: New York, 1978, Wiley 2006.
6. Indahl UG, Naes T. Evaluation of alternative spectral feature extraction methods of textural images for multivariate modeling. J. Chemometr. 1998; 12: 261-278.
7. Cederkvist HR, Aastveit AH, Naes T. A comparison of methods for testing differences in predictive ability. J. Chemometr. 2005; 19: 500-509.
8. Cederkvist HR, Aastveit AH, Naes T. The importance of functional marginality in model building - a case study. Chemometr. Intell. Lab. Syst. 2007; 87: 98-106.
9. Eriksson L, Hagberg P, Johansson E, Rännar S, Whelehan O, Åström A, Lindgren T. Multivariate process monitoring of a newsprint mill. Application to modeling and predicting cod load resulting from deinking of recycled paper. J. Chemometr. 2001; 15: 337-352.
10. (a)Eriksson L, Johansson E, Kettaneh-Wold N, Trygg J, Wikström C, Wold S. Multi- and Megavariate Data Analysis. Part I. Basic Principles and Applications (2nd revised and enlarged edition). Umetrics Academy, Umea, Sweden, 2006; ISBN-10: 91-973730-2-8;
11. (b)Eriksson L, Johansson E, Kettaneh-Wold N, Trygg J, Wikström C, Wold S. Multiand Megavariate Data Analysis. Part II. Advanced Applications and Method Extensions. (2nd revised and enlarged edition). Umetrics Academy, 2006. ISBN-10: 91-973730-3-6
12. Winiwarter S, Bonham NM, Ax F, Hallberg A, Lennernäs H, Karlén A. Correlation of human Jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters - a multivariate data analysis approach. J. Med. Chem. 1998; 41: 4939-4949.
13. Bro R. Håndbog i Multivariabel Kalibrering. KVL: Copenhagen, Denmark, 1996.
14. Wold S, Albano C, Dunn WJ III, Edlund U, Esbensen K, Geladi P, Hellberg S, Johansson E, Lindberg W, Sjostrom M. Multivariate data analysis in chemistry. In Chemometrics: Mathematics and Statistics in Chemistry. Kowalski BR (ed.). D. Reidel Publishing Company: Dordrecht, Holland, 1984.
15. Trygg J. Prediction and spectral profile estimation in multivariate calibration. J. Chemometr. 2004; 18: 166-172.
16. Wold S. Cross validatory estimation of the number of components in factor and principal component models. Technometrics 1978; 20: 397-405.
17. Langsrud Ø. 50-50 multivariate analysis of variance for collinear responses. Statistician 2002; 51: 305-317.
18. Fisher R, MacKenzie W. Studies in crop variation. II. The manurial response of different potato varieties. J. Agric. Sci. 1923; 13: 311-320.
19. Frank IE, Friedman JH. A statistical view of some chemometrics regression tools. Technometrics 1993; 35: 109-148.
20. Van der Voet H. Pseudo-degrees of freedom for complex predictive models: the example of partial least squares. J. Chemometr. 1999; 13: 195-208.
21. Martens H, Martens M. Multivariate Analysis of Quality-An Introduction, Appendix 16. JohnWiley, Chichester, UK, 2001. ISBN: 0-47197428-5