Bibliography

Bibliography

All local pdf files (with the pdf icon) are provided with permission from the publishers; articles may be downloaded for personal use only.
Years: 2009, 2007, 2006, 2005, 2004, 2003, 2000-2002, pre-2000.

2009 Top

  1. R. Wehrens
    Data Mapping: Linear Methods versus Nonlinear Techniques.
    In: Brown S, Tauler R, Walczak R (eds.) Comprehensive Chemometrics, volume 2, pp. 619-633 Oxford: Elsevier, 2009.

  2. J.R. de Haan, S. Bauerschmidt, R.C. van Schaik, E. Piek, L.M.C. Buydens and R. Wehrens
    Robust ANOVA for microarray data
    Chemom. Intell. Lab. Syst., 98, 38-44, 2009.
    DOI: http://dx.doi.org/10.1016/j.chemolab.2009.04.011

  3. R. Wehrens
    Self-organising maps for image segmentation
    Proceedings of the GfKl 2008 conference, Hamburg. Springer Verlag, 2009.
    Book homepage



2007 Top

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

  2. 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 (R scripts)

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

  4. 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.

  5. 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.

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



2006 Top

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

  2. T.N. Tran, R. Wehrens, and L.M.C. Buydens
    SMIXTURE: a strategy for mixture models clustering of multivariable images
    J. Chemom., 19, 607-614, 2006.

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

  4. 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.

  5. E.L. Willighagen, H.M.G.W. Denissen, R. Wehrens, and L.M.C. Buydens
    On the use of 1H and 13C NMR spectra as QSAR descriptors
    J. Chem. Inf. Model., 46, 487-494, 2006.

  6. 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.

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



2005 Top

  1. R. Wehrens, W.J. Melssen, L.M.C. Buydens and R. de Gelder
    Representing Structural Databases in a Self-Organising Map
    Acta Cryst. B61, 548-557, 2005.

  2. 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.

  3. 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.
    Supplementary material: St. Paulia data (courtesy of J. Noordam, Agrotechnology and Food Innovations B.V., Wageningen, NL)

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

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

  6. 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, 2177-2187, 2005.

  7. E.L. Willighagen, R. Wehrens, P. Verwer, R. de Gelder and L.M.C. Buydens
    A method for the computational comparison of crystal structures
    Acta Cryst., B61, 29-36, 2005.

  8. 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.



2004 Top

  1. 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

  2. R. Huo, R. Wehrens, and L.M.C. Buydens
    Improved DOSY NMR data processing by data enhancement and combination of multivariate curve resolution with non-linear least squares fitting
    J. Magn. Reson., 169(2), 257-269, 2004.

  3. 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.

  4. L. Kooistra, E.A.L. Salas, J.P.G.W. Clevers, R. Wehrens, R.S.E.W. Leuven, 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.



2003 Top

  1. 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 R.S.E.W. Leuven, A.G. van Os and P. Nienhuis, editors, Proceedings NCR-symposium 2002,
    NCR technical report 20-2003, 148-150, October 2003.

  2. 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.

  3. J.A. Hageman, M. Streppel, R. Wehrens and L.M.C. Buydens
    Wavelength selection with tabu search
    J. Chemom., (special ICRM 2002 issue), 17, 427-437, 2003.

  4. T.N. Tran, R. Wehrens and L.M.C. Buydens
    Sparef: A Clustering Algorithm for Multispectral Images
    Anal. Chim. Acta (special CAC 2002 issue), 490, 303-312, 2003.

  5. R. Huo, R. Wehrens, J. van Duynhoven and L.M.C. Buydens
    Assessment of techniques for DOSY NMR data processing.
    Anal. Chim. Acta (special CAC 2002 issue), 490, 231-251, 2003.

  6. J.A. Hageman, R. Wehrens, H.A. van Sprang and L.M.C. Buydens
    A hybrid Genetic Algorithm-Tabu Search approach for optimising multilayer optical coatings.
    Anal. Chim. Acta (special CAC 2002 issue), 490, 211-222, 2003.

  7. 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.

  8. L. Kooistra, J. Wanders, G.F. Epema, R.S.E.W. Leuven, R. Wehrens, 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.

  9. 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, 1043--1051, 2003.



2000 - 2002 Top

  1. R. Wehrens, A.W. Simonetti and L.M.C. Buydens
    Mixture modelling of medical magnetic resonance data
    J. Chemom., 16, 274--282, 2002.

  2. L. Kooistra, R.S.E.W. Leuven, R. Wehrens, L.M.C. Buydens, and P.H. Nienhuis.
    GIS as a tool for incorporating spatial variability of pollutants in ecological risk assessments of Dutch river floodplains.
    In R.S.E.W. Leuven, I. Poudevigne, and C. Westwood, editors, Application of Geographic Information Systems and Remote Sensing in River Studies.
    Backhuys Publishers, Leiden, pp. 133-146, 2002.

  3. L. Kooistra, R. Wehrens, L.M.C. Buydens, R.S.E.W. Leuven, and P.H. Nienhuis.
    Possibilities of soil spectroscopy for the classification of contaminated areas in river floodplains.
    J. Appl. Earth Obs. Geoinf., 3(4), 337-344, 2001.

  4. L. Kooistra, R. Wehrens, R.S.E.W. Leuven, and L.M.C. Buydens.
    Possibilities of VNIR spectroscopy for the assessment of soil contamination in river floodplains.
    Anal. Chim. Acta, 446, 97-105, 2001.

  5. T.H. Reijmers, R. Wehrens, and L.M.C. Buydens.
    The influence of different structure representations on the clustering of an RNA nucleotides data set.
    J. Chem. Inf. Comput. Sci., 41 (5), 1388-1394, 2001.

  6. R. Wehrens, P.J. de Groot, E. Swierenga and L.M.C. Buydens.
    Meer en betere analyseresultaten met minder inspanning: chemometrie krachtig 'analyse-instrument'.
    Lab. Mag., 37 (2), 30-32, 2001. In Dutch.

  7. L. Kooistra, R.S.E.W. Leuven, R. Wehrens, L.M.C. Buydens, and P.H. Nienhuis.
    A procedure for incorporating spatial variability in ecological risk assessment for Dutch river floodplains.
    Environm. Managem., 28(3), 359-373, 2001.

  8. G.J. Kemperman, R. de Gelder, R. Wehrens, F.J. Dommerholt, A.J.H. Klunder, L.M.C. Buydens, and B. Zwanenburg.
    A computational model to predict clathration of molecules with cephradine
    J. Chem. Soc., Perkin Trans. 2, 981-987, 2001.

  9. T.H. Reijmers, R. Wehrens and L.M.C. Buydens.
    Circular effects in representations of an RNA nucleotides data set in relation with principal components analysis.
    Chemom. Intell. Lab. Syst., 56(2), 61-71, 2001.

  10. R. de Gelder, R. Wehrens, and J.A. Hageman.
    A generalized expression for the similarity spectra: application to powder diffraction pattern classification.
    J. Comput. Chem., 22(3), 273-289, 2001.

  11. A.W. Simonetti, R. Wehrens, and L.M.C. Buydens
    Segmentation of Chemical Shift Images with Mixture Modeling
    In Lecture Notes in Computer Science, W. Niessen and M. Viergever (Eds.), 2208, 1187-1188, 2001.

  12. F. van Keulen and R. Wehrens.
    Software review: SC-Biplot.
    Chemom. Intell. Lab. Syst., 51(1), 139-140, 2000.

  13. R. Wehrens, H. Putter, and L.M.C Buydens.
    The bootstrap: a tutorial.
    Chemom. Intell. Lab. Syst., 54(1), 35-52, 2000.

  14. R. Wehrens and L.M.C. Buydens.
    Classical and non-classical optimisation methods.
    In R.A. Meyers, editor, Encyclopedia of Analytical Chemistry, 9678-9689. John Wiley & Sons, Chichester, 2000.

  15. R. Wehrens and L.M.C. Buydens.
    Chemometrics.
    In D.E. Clark, editor, Evolutionary algorithms in molecular design, chapter 6. VCH/Wiley, New York, 2000.

  16. R. Wehrens.
    Small-molecule conformational search.
    In D.E. Clark, editor, Evolutionary algorithms in molecular design, chapter 2. VCH/Wiley, New York, 2000.

  17. J.A. Hageman, R. Wehrens, R. de Gelder, W.L. Meerts, and L.M.C. Buydens.
    Fitting fluorescence spectra with genetic algorithms.
    In Parallel Problem Solving from Nature VI, page 702. Springer Verlag, 2000.
    Lecture Notes in Computer Science.

  18. J.A. Hageman, R. Wehrens, R. de Gelder, W.L. Meerts, and L.M.C. Buydens.
    Direct determination of rotational constants from rovibronic spectra with genetic algorithms.
    J. Chem. Phys., 113(18), 7955-7962, 2000.

  19. L. Kooistra, R. Wehrens, L.M.C. Buydens, R.S.E.W. Leuven, and P.H. Nienhuis.
    Possibilities of imaging spectroscopy for the classification of contaminated areas in river floodplains.
    In Proc. EARSEL workshop, Enschede, The Netherlands, July 2000.



pre-2000 Top

  1. R. Wehrens, E. Pretsch, and L.M.C. Buydens.
    The quality of optimisation by genetic algorithms.
    Anal. Chim. Acta, 388, 265-271, 1999.

  2. R. Wehrens, R. de Gelder, G.J. Kemperman, B. Zwanenburg, and L.M.C. Buydens.
    Molecular challenges in modern chemometrics.
    Anal. Chim. Acta, 400, 413-424, 1999.

  3. L.M.C. Buydens, T.H. Reymers, M.L.M. Beckers, and R. Wehrens.
    Molecular data mining: a challenge for chemometrics.
    Chemom. Intell. Lab. Syst., 49(2), 121-133, 1999.

  4. T.H. Reijmers, R. Wehrens, F.D. Daeyaert, P.J. Lewi, and L.M.C. Buydens.
    Using genetic algorithms for the construction of phylogenetic trees. Application to G-protein coupled receptor species.
    Biosystems, 49, 31-43, 1999.

  5. T.H. Reijmers, R. Wehrens, and L.M.C. Buydens.
    Quality criteria of genetic algorithms for the construction of phylogenetic trees.
    J. Comput. Chem., 20, 867-876, 1999.

  6. R. Wehrens, E. Pretsch, and L.M.C. Buydens.
    Quality criteria of genetic algorithms for structure optimisation.
    J. Chem. Inf. Comput. Sci., 38(2), 151-157, 1998.

  7. R. Wehrens and L.M.C. Buydens.
    Evolutionary optimisation: a tutorial.
    Tr. Anal. Chem., 17(4), 193-203, 1998.
    Supplementary material

  8. R. Wehrens and W.E. van der Linden.
    Bootstrapping principal-component regression models.
    J. Chemom., 11(2), 157-171, 1997.

  9. R. Wehrens and W.E. van der Linden.
    Calibration of an array of voltammetric micro-electrodes.
    Anal. Chim. Acta, 334, 93-101, 1996.

  10. R. Wehrens, L.M.C. Buydens, F.A. Maris, and H. Hindriks.
    Prediction of a suitable mobile-phase composition in reversed-phase HPLC using fragmental constants.
    Chemom. Intell. Lab. Syst., 25, 341-354, 1994.

  11. R. Wehrens
    BIAS brengt vervuiling in kaart.
    Chemisch Magazine, 155-161 (1994). In Dutch.

  12. R. Wehrens.
    Self-adaptive expert systems.
    In L. Buydens and P. Schoenmakers, editors, Intelligent Software for Chemical Analysis, chapter 6, pages 225-260. Elsevier Science Publishers, Amsterdam, 1993.

  13. R. Wehrens and L. Buydens.
    Inductive expert systems.
    In L. Buydens and P. Schoenmakers, editors, Intelligent Software for Chemical Analysis, chapter 7, pages 261-279. Elsevier Science Publishers, Amsterdam, 1993.

  14. L. Buydens, J.A. van Leeuwen, and R. Wehrens.
    Expert-system-development tools.
    In L. Buydens and P. Schoenmakers, editors, Intelligent Software for Chemical Analysis, chapter 4, pages 121-151. Elsevier, Amsterdam, 1993.

  15. R. Wehrens, P. van Hoof, L. Buydens, G. Kateman, M. Vossen, W.H. Mulder, and T. Bakker.
    Sampling of aquatic sediments. the design of a decision-support system and a case study.
    Anal. Chim. Acta, 271, 11-24, 1993.

  16. R. Wehrens, C. Lucasius, L. Buydens, and G. Kateman.
    HIPS, a hybrid self-adapting expert system for NMR spectrum interpretation using genetic algorithms.
    Anal. Chim. Acta, 277, 313-324, 1993.

  17. R. Wehrens, C. Lucasius, L. Buydens, and G. Kateman.
    Sequential assignment of 2D NMR spectra of proteins using genetic algorithms.
    J. Chem. Inf. Comp. Sci., 33, 245-251, 1993.

  18. R. Wehrens.
    BIAS, een adviserend kennissysteem voor de bemonstering van aquatische sedimenten.
    In I. Staritsky, editor, Proceedings Workshop ``Variabiliteit van bodemverontreiniging en de consequenties voor risicoafweging, Wageningen, The Netherlands, februari 1993.
    In Dutch.

  19. R. Wehrens, L. Buydens, and G. Kateman.
    Validation and refinement of expert systems: interpretation of NMR spectra as an application in analytical chemistry.
    Chemom. Intell. Lab. Syst., 12, 57-68, 1991.

  20. R. Wehrens, L. Buydens, and G. Kateman.
    Performance validation and optimization of expert systems in analytical chemistry.
    In Proc. Int. Conf. Expert Systems & their Applications, pages 279-287, Avignon, 1991.