publications 2005-2003

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Publications 2005

R. Huo, R. van de Molengraaf, J.A. Pikkemaat, R. Wehrens, and L.M.C. Buydens 
Diagnostic analysis of experimental artefacts in DOSY NMR data by covariance matrix of the residuals 
J. Magn. Reson., 172, 346-358, 2005 

J.C. Noordam 
Chemometrics in multispectral imaging for quality inspection of postharvest products 
PhD Thesis. Nijmegen, February 2005

E.L. Willighagen, R. Wehrens, P. Verwer, R. de Gelder and L.M.C. Buydens 
Method for the computational comparison of crystal structures 
Acta Cryst. B., 61 (1), 29-36, 2005 

A.W. Simonetti, W.J. Melssen, F. Szabo de Edelenyi, J.J.A. van Asten, A. Heerschap and L.M.C. Buydens 
Combination of feature-reduced MR Spectroscopic and MR imaging data for improved brain tumor classification 
NMR Biomed., 18 (1), 34-43, 2005

L. Kooistra, M.A.J. Huijbregts, A.M.J. Ragas,R. Wehrens and R.S.E.W. Leuven 
Spatial variability and uncertainty in ecological risk assessment: a case study on the potential risk of cadmium for the little owl in a Dutch river flood plain 
Environ. Sci. Technol., 39 (7), 2177-2187, 2005

T.N. Tran, R. Wehrens, and L.M.C. Buydens 
Clustering multispectral images: a tutorial 
Chemom. Intell. Lab. Syst., 77, 3-17, 2005 

A. Devos, A.W. Simonetti, M. van der Graaf, L. Lukas, J.A.K. Suykens,L. Vanhamme, L.M.C. Buydens, A. Heerschap, S. van Huffel 
The use of multivariate MR imaging intensities versus metabolic data from MR spectroscopic imaging for brain tumour classification 
J. Magn. Reson. 173 (2), 218-228, 2005 

F. Szabo de Edelenyi, A.W. Simonetti, G. Postma, R. Huo & L.M.C. Buydens 
Application of independent component analysis to 1H MR spectroscopic imaging exams of brain tumours 
Anal. Chim. Acta, 544, 36-46, 2005 

B. Üstün, W.J. Melssen, M. Oudenhuijzen, L.M.C. Buydens 
Determination of optimal Support Vector Regression parameters by Genetic Algorithms and Simplex optimization 
Anal. Chim. Acta, 544, 292-305, 2005 

U. Thissen, H. Swierenga, A.P. de Weijer, R. Wehrens, W.J. Melssen & L.M.C.Buydens 
Multivariate Statistical Process Control Using Mixture Modelling 
J. Chemom.19 (1), 23-31, 2005 

C. Fraley, A.E. Raftery and R. Wehrens 
Incremental Model-Based Clustering for Large Datasets with Small Clusters 
J. Comput. Graph. Statist., 14, 1-18, 2005. 
Also appeared as Techn. Report no. 439, Dept. of Statistics, University of Washington, December 2003.

T.N. Tran, R. Wehrens, D.H. Hoekman and L.M.C. Buydens 
Initialization of Markov Random Field clustering of large polarimetric SAR images 
IEEE Trans. Geosc. Remote Sens., 43, 1912-1919, 2005 
J.C. Noordam, W.H.A.M. van den Broek, P. Geladi and L.M.C. Buydens 
A new procedure for the modelling and representation of classes in multivariate images 
Chemom. Intell.Lab. Syst., 75 (2), 115-126, 2005 

J. C Noordam, W.H.A.M. van den Broek, L.M.C. Buydens 
Detection and classification of latent defects and diseases on raw French fries with multispectral imaging (p 2249-2259) 
Journal of the Science of Food and Agriculture, 85 (13), 2249-2259, 2005 

R. Wehrens, W.J. Melssen, L.M.C. Buydens and R. de Gelder 
Representing Structural Databases in a Self-Organising Map 
Acta Cryst. B., 61 (5), 548-557, 2005 

T.N. Tran 
Including spatial information in clustering of multichannel images 
PhD Thesis. Nijmegen, November 2005

S. Dodds, G. Postma, L. Buydens, T. Scheenen, J. Barentsz, T. Roelofs, A. Heerschap 
Unsupervised Pattern Recognition of 3D 1H-MRS Prostate Data: A Visual Aid in Tumour Localisation 
proceedings ISMRM 13th Scientific meeting 2005, p2114, 2005

Publications 2004

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L. Kooistra, E.A.L. Salas, J.P.G.W. Clevers, R.S.E.W. Leuven, R. Wehrens, P.H. Nienhuis and L.M.C. Buydens 
Exploring field vegetation reflectance as an indicator of soil contamination in river floodplains 
Environm.Pollut., 127(2), 281-290, 2004 

A.W. Simonetti 
Investigation of brain tumor classification and its reliability using chemometrics on MR spectroscopy and MR imaging data 
PhD Thesis. Nijmegen, April 2004

Incorporating spatial variability in ecological risk assessment of contaminated river floodplains 
PhD Thesis. Nijmegen, April 2004 

Peter Murray-Rust, Henry S. Rzepa, Mark J. Williamson, and Egon L. Willighagen 
Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators 
J.Chem.Inf.Comp.Sci., 44(2), 462-469, 2004 

J. Hageman 
Optimal Optimisation in Chemometrics 
PhD Thesis. Nijmegen, June 2004 

U. Thissen 
Approaches to Handle Non-linearities and Nonnormalities in Process Chemometrics 
PhD Thesis. Nijmegen, June 2004

R. Huo, R. Wehrens & L.M.C. Buydens 
Improved Dosy NMR data processing by data enhancement and combination of multivariate curve resolution with non-linear least square fitting. 
J. Magn. Reson. 169 (2004), 257-269

D.S. de Jong, B.L.T. Vaes, K.J. Dechering, A. Feijen,J.M.A. Hendriks, R. Wehrens, C.L. Mummery, E.J.J. van Zoelen,W. Olijve and W.T. Steegenga 
Identification of novel regulators associated with early-phase osteoblast differentiation 
J. Bone Miner. Res., 19(6), 947-958, 2004 

U. Thissen, M. Pepers, B. Üstün, W.J. Melssen and L.M.C. Buydens 
Comparing support vector machines to PLS for spectral regression applications 
Chemom. Intell.Lab. Syst. 73 (2), 169-179 

U.M.J. Thissen, B. Üstün, W.J. Melssen, L.M.C. Buydens 
Multivariate Calibration with Least Squares Support Vector Machines 
Anal. Chem.  76 (11), 3099-3105 

P.J. de Groot 
Chemometrical Contributions Extending the Application of Near-Infrared and Raman Spectroscopy 
PhD Thesis. Nijmegen, October 2004

R. Wehrens, L.M.C. Buydens, C. Fraley and A.E. Raftery 
Model-based clustering for image segmentations and large datasets via sampling 
J. Classif. 21, 231-253, 2004. 
Also appeared as Techn. Report no. 424, Dept. of Statistics, University of Washington, Februari 2003. 
Supplementary material 

Y. Zhang, P. Murray-Rust, M. Dove, R.C. Glen, H.S. Rzepa, J.A. Townsend, S. Tyrell, J. Wakelin, and E.L. Willighagen 
JUMBO - An XML infrastructure for eScience 
Proceedings of UK e-Science All Hands Meeting 2004 

Publications 2003

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R. Wehrens, L.M.C. Buydens, C. Fraley and A.E. Raftery 
Model-based clustering for image segmentations and large datasets via sampling 
Techn. Report no. 424, Dept. of Statistics, University of Washington, Februari 2003. 

T.N. Tran, R. Wehrens and L.M.C. Buydens 
KNN density-based clustering for high-dimensional multispectral images. 
Proc. 2nd GRSS/ISPRS Joint Workshop on Remote Sensing and Data Fusion over Urban Areas, URBAN 2003, May 2003, Berlin, Germany.

H. Witjes, M. Rijpkema, M. van der Graaf, W. Melssen, A. Heerschap, L. Buydens 
Multispectral Magnetic Resonance Image Analysis Using Principal Component and Linear Discriminant Analysis. 
J. Magn. Reson. Imaging 17, 261-269 

Ziad Ramadan, Bas Eickhout, Xin-Hua Song, L. M. C. Buydens and Philip K. Hopke 
Comparison of Positive Matrix Factorization and Multilinear Engine for the source apportionment of particulate pollutants 
Chemom. Intell.Lab. Syst. 66 (1), 15-28 

L. Kooistra, J. Wanders, G.F. Epema, R.S.E.W. Leuven, R. Wehrens and L.M.C. Buydens
The potential of field spectroscopy for the assessment of sediment properties in river floodplains
Anal. Chim. Acta, 484, 189-200, 2003 

J.A. Hageman, R. Wehrens, R. de Gelder and L.M.C. Buydens
Powder pattern indexing using the weighted cross correlation and genetic algorithms
J. Comp. Chem., 24 (9), 1043-1051, 2003 

J.C. Noordam, W.H.A.M. van den Broek and L.M.C. Buydens
Unsupervised segmentation of predefined shapes in multivariate images
J. Chemom.17(4), 216-224, 2003

P.J. de Groot, H. Swierenga, G.J. Postma, W.J. Melssen and L.M.C. Buydens
Effect on the Partial Least-Squares Prediction of Yarn Properties Combining Raman and Infrared Measurements and Applying Wavelength Selection
Appl. Spectrosc., 57 (6), 642-648 

J.A. Hageman, R. Wehrens, H.A. van Sprang & L.M.C. Buydens
Hybrid Genetic Algorithm - Tabu Search Approach for Optimising Multilayer Optical Coatings
Anal. Chim. Acta, 490, 211-222, 2003 

R. Huo, R. Wehrens, J. van Duynhoven & L.M.C. Buydens
Assessment of Techniques for DOSY NMR Data Processing
Anal. Chim. Acta, 490, 231-251, 2003 

T.N. Tran, R. Wehrens & L.M.C. Buydens
SpaRef: A Clustering Algorithm for Satellite Imagery 
Anal. Chim. Acta, 490, 303-312, 2003 

P. Murray-Rust, R.C. Glen, H.S. Rzepa, J.J.P. Stewart, J.A. Townsend, E.L. Willighagen, Y. Zhang
A Semantic GRID for Molecular Science
Proceedings of UK e-Science All Hands Meeting 2003, 2003. 

A. Simonetti, W.J. Melssen, M. van der Graaf, G.J. Postma, A. Heerschap & L.M.C.Buydens
A Chemometric Approach for Brain Tumor Classification using Magnetic Resonance Imaging and Spectroscopy
Anal.Chem., 75(20), 5352-5361, 2003 

J.A. Hageman, M. Streppel, R. Wehrens and L.M.C. Buydens
Wavelength Selection with Tabu Search
J. Chemom.17 (8-9), 427-437, 2003 

L. Kooistra, R.S.E.W. Leuven, P.H. Nienhuis, R. Wehrens,and L.M.C. Buydens.
Incorporating spatial variability of exposure in ecological risk assessment of polluted floodplains using a combined GIS-Monte Carlo appraoch.
In Proceedings NCR-symposium 2002. R.S.E.W. Leuven, A.G. van Os and P. Nienhuis, editors, 
NCR technical report 20-2003, 148-150, October 2003 

U. Thissen, R. van Brakel, A.P. de Weijer, W.J. Melssen, L.M.C. Buydens
Using support vector machines for time series prediction
Chemom. Intell.Lab. Syst. 69 (1-2), 35-49, 2003 

L. Kooistra, R.S.E.W. Leuven, R. Wehrens, P.H. Nienhuis and L.M.C. Buydens
A comparison of methods to relate grass reflectance to soil metal contamination
Int. J. Remote Sens., 24(24), 4995-5010, 2003 

C. Fraley, A.E. Raftery and R. Wehrens
Incremental Model-Based Clustering for Large Datasets with Small Clusters
Techn. Report no. 439, Dept. of Statistics, University of Washington, December 2003 

A. Rios, D. Barcelo, L. Buydens, S. Cardenas, K. Heydorn, B. Karlberg, K. Klemm, B. Lendl, B. Milman, B. Neidhart, R. W. Stephany, A. Townshend, A. Zschunke and M. Valcarcel
Quality assurance of qualitative analysis in the framework of the European project 'MEQUALAN'. 
Accreditation and Quality Assurance2003, 8. 68-77

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