publications 2009-2006

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Publications 2009

R. Wehrens 
Mapping Data 
In: Comprehensive Chemometrics. Brown S, Tauler R, Walczak R (eds.), volume 2, pp. 619-633 Oxford: Elsevier

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

Bülent Üstün 
Support Vector Machines: Facilitating the interpretation and application 
PhD Thesis, Nijmegen (7 mei 2009)

09/04 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

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

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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E. Willighagen 
Representation of Molecules and Molecular Systems in Data Analysis and Modeling 
PhD Thesis. Nijmegen (april 2008).

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

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

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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R. Huo, R. Wehrens, and L.M.C. Buydens 
Robust DOSY NMR data analysis 
Chemom. Intell. Lab. Syst., 85, 9-19, 2007 

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) 

B.-H. Mevik and R. Wehrens 
The pls Package: Principal Component and Partial Least Squares Regression in R 
J. Stat. Softw., 18(2), 2007 

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 

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 

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 

R. Wehrens and L.M.C. Buydens 
Self- and Super-Organising Maps in R: the kohonen package 
J. Stat. Softw., 21(5), 2007 

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 

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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R. Huo 
Processing DOSY NMR Data by Chemometric Methods 
PhD Thesis. Nijmegen (January 2006)

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

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

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

B. Üstün, W.J. Melssen, L.M.C. Buydens 
Optimisation of support vector regression parameters 
NIR news, 17 (4), 6-7, 2006

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

R. Wehrens and E.L. Willighagen 
Mapping databases of X-ray powder patterns 
RNews, 6(3), 24-28, 2006

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

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 

W.J. Melssen, R. Wehrens, L.M.C. Buydens 
Supervised Kohonen networks for classification problems 
Chemom. Intell. Lab. Syst., 83 (2), 99-113, 2006 

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 

E. Willighagen, R. Wehrens, and L.M.C. Buydens 
Molecular Chemometrics 
Crit. Reviews Anal. Chem., 36 (3-4), 189-198, 2006

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

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