Chemometrics, present and future success

Chemometrics and Intelligent Laboratory Systems

Volumn 44, Issue 1-2, 1998, Pages 3-14

  Wold, Svante ^a   Sjöström, Michael ^a  

^a UMEÅ UNIVERSITY   (Sweden)

Author keywords

Batch process modelling; Chemometrics; Experimental design; Multivariate analysis; Orthogonal signal correction (OSC); PCA; Peptides; PLS; QSAR; RNA; Wavelets

Indexed keywords

CALIBRATION; CHEMOMETRIC ANALYSIS; CHEMOMETRICS; CONFERENCE PAPER; DISCRIMINANT ANALYSIS; MULTIVARIATE ANALYSIS; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION;

EID: 0344859872     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0169-7439(98)00075-6     Document Type: Conference Paper

References (31)

1. S. Wold, Kemometri - kemi och tillämpad matematik. Yearbook of Swedish Natural Science Research Council, Stockholm, 1974, pp. 200-206.
2. Wold S. Chemometrics, why, what and where to next? J. Pharm. Biomed. Anal. 9:1991;589-596.
3. P. Geladi, K. Esbensen, The start and early history of chemometrics: selected interviews, parts 1 and 2, J. Chemometrics 4, 1990, 337-354, 389-399.
4. Nomikos P., MacGregor J.F. Multi-way partial least squares in monitoring batch processes. Chemometr. Intell. Lab. Syst. 30:1995;97-108.
5. Wold S., Kettaneh N., Fridén H., Holmberg A. Modelling and diagnostics of batch processes and analogous kinetic experiments. Chemometr. Intell. Lab. Syst. 44:1998;335-344.
6. H. van deWaterbeemd (Ed.), QSAR: chemometric methods in molecular design. Methods and Principles in Medicinal Chemistry, Vol. 2, Verlag Chemie, Weinheim, Germany, 1995.
7. H. Kubinyi (Ed.), 3D QSAR in Drug Design; Theory, Methods and Applications. ESCOM Science Publishers, Leiden, Holland, 1993.
8. J.E. Jackson, A User's Guide to Principal Components, Wiley, NY, 1991.
9. Kresta J.V., MacGregor J.F., Marlin T.E. Multivariate statistical monitoring of process operating performance. Can. J. Chem. Eng. 69:1991;35-47.
10. B.M. Wise, N.L. Ricker, Feedback strategies in multiple sensor systems. Presented at AIChE Conf, Washington DC, Nov. 1988.
11. Wold S. A theoretical foundation of extrathermodynamic relationships (linear free energy relationships). Chemica Scripta. 5:1974;97-106.
12. Heikki H., Taavitsainen V.-M. Combining of hard and soft modelling: rapid methods for chemical kinetics. Chemometr. Intell. Lab. Syst. 44:1998;77-100.
13. Hunter W.G., Reiner A.M. Designs for discriminating between two rival models. Technometrics. 7:1965;307-319.
14. Jellum E., Björnson I., Nesbakken R., Johansson E., Wold S. Classification of human cancer cells by means of capillary gas chromatography and pattern recognition analysis. J. Chromatogr. 217:1981;231-237.
15. M. Sjöström, S. Wold, B. Söderström, PLS discriminant plots, in: E.S. Gelsema, L.N. Kanal (Eds.), Pattern Recognition in Practice II, Elsevier, Amsterdam, 1986, p. 486.
16. Ståhle L., Wold S. Partial least squares analysis with cross-validation for the two-class problem: a Monte Carlo study. J. Chemometr. 1:1987;185-196.
17. H. Wold, Nonlinear estimation by iterative least squares procedures, in: F. David (Ed.), Research Papers in Statistics, Wiley, New York, 1966, pp. 411-444.
18. H. Wold, Soft modeling. The basic design and some extensions, Chap. 1 in Vol. II, in: K.-G. Jöreskog, H. Wold, (Eds.), Systems under Indirect Observation, Vols. I and II, Amsterdam, North-Holland, 1982.
19. H. Martens, T. Naes, Multivariate Calibration, Wiley, NY, 1989.
20. M. Sandberg, A. Berglund, M. Sjöström, S. Wold, A new approach to quantify and analyse tRNA sequence data (1997) submitted.
21. Rännar S., MacGregor J., Wold S. Adaptive Batch Monitoring using hierarchical PCA. Chemometr. Intell. Lab. Syst. 41:1998;73-81.
22. Höskuldsson A. PLS regression methods. J. Chemometr. 2:1988;211-228.
23. A. Höskuldsson, Prediction Methods in Science and Technology, Vol. 1, Thor Publishing, Copenhagen, ISBN 87-985941-0-9, 1996.
24. Wold S., Antti H., Öhman J. Orthogonal signal correction of NIR spectra. Chemometr. Intell. Lab. Syst. 44:1998;179-189.
25. Linusson A., Wold S., Nordén B. Fuzzy clustering of 627 alcohols, guided by a general strategy for cluster analysis of chemical structures. Chemometr. Intell. Lab. Syst. 44:1998;219-233.
26. Wold S., Sjöström M., Carlson R., Lundstedt T., Hellberg S., Skagerberg B., Wikström C., Öhman J. Multivariate design. Anal. Chim. Acta. 191:1986;17-32.
27. T. Lundstedt, S. Clementi, G. Cruciani, M. Pastor, N. Kettaneh, P.M. Andersson, A. Linusson, M. Sjöström, S. Wold, B. Nordén, Intelligent combinatorial libraries, in: H. van de Waterbeemd, B. Testa, G. Folkers (Eds.), Computer-Assisted Lead Finding and Optimization. Current Tools for Medicinal Chemistry, Verlag Helvetica Chimica Acta, Basel, Wiley-VCH, Weinheim 1997, p. 190-208.
28. Wold S., Kettaneh N., Tjessem K. Hierarchical multi-block PLS and PC models, for easier interpretation, and as an alternative to variable selection. J. Chemometr. 10:1996;463-482.
29. Berglund A., DeRosa M.C., Wold S. Alignment of flexible molecules at their receptor site using 3D-descriptors and hierarchical PCA. J. Comput. Aid. Mol. Des. 11:1997;. in press.
30. Trygg J., Wold S. PLS regression on wavelet compressed NIR data. Chemometr. Intell. Lab. Syst. 42:1998;207-218.
31. M. Sjöström, Sandberg, M. Edman, Å. Wieslander, Peptide property relationships based on auto cross covariances (1997) submitted.