publications 2009-2006
Go To: 2008 - 2007 - 2006
Publications 2009
09/01
R. Wehrens
Mapping Data
In: Comprehensive Chemometrics. Brown S, Tauler R, Walczak R (eds.), volume 2, pp. 619-633 Oxford: Elsevier
09/02
Juan M. García-Gómez, Jan Luts, Margarida Julià-Sapé, Patrick Krooshof, Salvador Tortajada, Javier Vicente Robledo, Willem Melssen, Elies Fuster-García, Iván Olier, Geert Postma, Daniel Monleón, Àngel Moreno-Torres, Jesús Pujol, Ana-Paula Candiota, M.Carmen Martínez-Bisbal, Johan Suykens, Lutgarde Buydens, Bernardo Celda, Sabine Van Huffel, Carles Arús, Montserrat Robles
Multiproject-Multicenter evaluation of automatic brain tumor classification by Magnetic Resonance Spectroscopy
Magn. Reson. Mater.Phy. (MAGMA), 22 (1): 5-18 , February 2009
09/03
Bülent Üstün
Support Vector Machines: Facilitating the interpretation and application
PhD Thesis, Nijmegen (7 mei 2009)
09/04
J.R.de Haan, S.Bauerschmidt, R.C. van Schaik, E. Piek, L.M.C. Buydens, R. Wehrens
Robust ANOVA for microarray data
Chemom. Intell.Lab. Syst., 98 (1), 38-44
09/05
Michail G. Kounelakis, Michalis Zervakis, Geert J. Postma, Lutgarde M.C. Buydens, Arend Heerschap, Xenofon Kotsiakis
Revealing the Metabolic Profile of Brain Tumors for Diagnosis Purposes
Conference proceedings: 31st Annual International IEEE EMBS Conference, Minneapolis, Minnesota, USA, September, 2-6, 2009
09/06
Jan P Andries, Henk A Claessens, Yvan Vander Heyden, L.M.C. Buydens
Strategy for reduced calibration sets to develop quantitative structure-retention relationships in high-performance liquid chromatography
Analytica Chimica Acta, 652 (1-2), 180-188
Publications 2008
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08/01
E. Willighagen
Representation of Molecules and Molecular Systems in Data Analysis and Modeling
PhD Thesis. Nijmegen (april 2008).
08/02
Patrick W.T. Krooshof, Geert J. Postma, Willem J. Melssen, Lutgarde M.C. Buydens
Evaluation of Spectroscopic Images
Biomedical Imaging: Principles and Applications. Ed. R. Salzer, Wiley
08/03
M. G. Kounelakis, M. E. Zervakis, M. E. Blazadonakis, G. J. Postma, L. M. C. Buydens, A. Heerschap and X. Kotsiakis
Feature Selection for Brain Tumour Classification using Ratios of Metabolites' Peak Areas from MRSI Data
Conference proceedings 6th European Symposium on Biomedical Engineering, Chania, 2008
08/04
M. G. Kounelakis, M.E. Zervakis, M.E. Blazadonakis, G.J. Postma, L.M.C. Buydens, A. Heerschap and X. Kotsiakis
Identification of significant Metabolic Markers from MRSI data for Brain Cancer Classification
Conference proceedings 8th IEEE International Conference on BioInformatics and BioEngineering, Athens, 2008
Publications 2007
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07/01
R. Huo, R. Wehrens, and L.M.C. Buydens
Robust DOSY NMR data analysis
Chemom. Intell. Lab. Syst., 85, 9-19, 2007
07/02
J.R. de Haan, R. Wehrens, S. Bauerschmidt, E. Piek, R.C. van Schaik and L.M.C. Buydens
Interpretation of ANOVA models for microarray data using PCA
Bioinformatics, 23, 184-190, 2007.
Supplementary material: anpca.synth.R and biplot.R (Rscripts)
07/03
B.-H. Mevik and R. Wehrens
The pls Package: Principal Component and Partial Least Squares Regression in R
J. Stat. Softw., 18(2), 2007
07/04
S. Denissov, M. van Driel, R. Voit, M. Hekkelman, T. Hulsen, N. Hernandez, I. Grummt, R. Wehrens and H. Stunnenberg
Identification of novel functional TBP-binding sites and general factor repertoires
EMBO J., 26, 944-954, 2007
07/05
W. Melssen, B. Üstün, L. Buydens
SOMPLS: A supervised self-organising map-partial least squares algorithm for multivariate regression problems
Chemom. Intell. Lab. Syst., 86 (1), 102-120, 2007
07/06
E.L. Willighagen, R. Wehrens, W. Melssen,R. de Gelder, and L.M.C. Buydens
Supervised self-organizing maps in crystal property and structure prediction
Cryst. Growth & Des., 7(9), 1738 -1745, 2007
07/07
R. Wehrens and L.M.C. Buydens
Self- and Super-Organising Maps in R: the kohonen package
J. Stat. Softw., 21(5), 2007
07/08
B. Üstün, W. Melssen and L.M.C. Buydens
Visualisation and interpretation of Support Vector Regression models
Analytica Chimica Acta595 (1-2), 299-309. 2007
07/09
S. Caetano, B. Üstün, S. Hennessy, J. Smeyers-Verbeke, W. Melssen, G. Downey, L. Buydens, Y. Vander Heyden
Geographical classification of olive oils by the application of CART and SVM to their FT-IR
Journal of Chemometrics, 21 (7), 324-334, 2007
Publications 2006
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06/01
R. Huo
Processing DOSY NMR Data by Chemometric Methods
PhD Thesis. Nijmegen (January 2006)
06/02
R. Huo, C. Geurts, J.Brands, R. Wehrens, and L.M.C. Buydens
Real-life applications of the MULVADO software package for processing DOSY NMR data
Magn. Reson. Chem., 44, 110-117, 2006
06/03
B. Üstün, W.J. Melssen, L.M.C. Buydens
Facilitating the application of Support Vector Machines by using a universal Pearson VII function based kernel.
Chemom. Intell. Lab. Syst., 81 (1), 29-40, 2006
06/04
E. Willighagen, H.M.G.W. Denissen, R. Wehrens, L.M.C. Buydens
On the use of 1H and 13C NMR spectra as QSPR descriptors
J.Chem.Inf.Comp.Sci., 46 (2), 487-494,2006
06/05
B. Üstün, W.J. Melssen, L.M.C. Buydens
Optimisation of support vector regression parameters
NIR news, 17 (4), 6-7, 2006
06/06
Steinbeck, C. and Hoppe, C. and Kuhn, S. and Floris, M., Guha, R. and Willighagen, E.L
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
Current Pharmaceutical Design, 12 (17), 2111-2120, 2006
06/07
R. Wehrens and E.L. Willighagen
Mapping databases of X-ray powder patterns
RNews, 6(3), 24-28, 2006
06/08
Krooshof, P.W.T., Postma,G.J.,Melssen, W.J. and L.M.C.Buydens
Clustering of Brain Tumors by Segmentation of Magnetic Resonance Data
proceedings ISMRM 14th Scientific meeting 2006, p1019
06/09
T.N. Tran, R. Wehrens and L.M.C. Buydens
SMIXTURE: strategy for mixture model clustering of multivariate images
J. Chemom. , 19(11-12), 607-614, 2006
06/10
W.J. Melssen, R. Wehrens, L.M.C. Buydens
Supervised Kohonen networks for classification problems
Chemom. Intell. Lab. Syst., 83 (2), 99-113, 2006
06/11
T.N. Tran, R. Wehrens and L.M.C. Buydens
KNN-kernel density-based clustering for high-dimensional multivariate data
J. Comput. Statist. Data Anal., 51, 513-525, 2006
06/12
E. Willighagen, R. Wehrens, and L.M.C. Buydens
Molecular Chemometrics
Crit. Reviews Anal. Chem., 36 (3-4), 189-198, 2006
06/13
Krooshof, P.W.T., T.N. Tran, G.J. Postma, W.J. Melssen and L.M.C.Buydens
Effects of including spatial information in clustering multivariate image data
Trends in Analytical Chemistry, 25 (11): 1067-1080, 2006