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publications 2009-2006

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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

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