publications 2016-2014

Publications 2016

Jelle Reinen, Geert Postma, Cornelis Tump, Tom Bloemberg, Jasper Engel, Nico P. E. Vermeulen, Jan N. M. Commandeur, Maarten Honing
Application of a Cocktail Approach to screen Cytochrome P450 BM3 Libraries for Metabolic Activity and Diversity
Analytical and Bioanalytical ChemistryJanuary 2016, 1-19, open access

Anne Neerincx, Brigitte Geurts, Marie-Fleur Habets, Johannes Booij, Jonna van Loon, Jeroen Jansen, Lutgarde Buydens, Jakko van Ingen, Johan Mouton, Frans Harren, Ron Wevers, Peter Merkus, Simona Cristescu, Leo Kluijtmans
Identification of Pseudomonas aeruginosa and Aspergillus fumigatus mono- and co-cultures based on volatile biomarker combinations
J.of Breath Research10 (1), January 2016 

Jeroen J. Jansen, Bart Hilvering, André van den Doel, Peter Pickkers, Leo Koenderman, Lutgarde M.C. Buydens, Oscar F. van den Brink
FLOOD: FLow cytometric Orthogonal Orientation for Diagnosis identifies a heterogeneity of human neutrophils after LPS-challenge
Chemom. Intell.Lab. Syst151, 126-135, February 2016 

Yajuan Liu, J. Jansen, G. Postma, T. Tran, H.-L. Wu, L. Buydens
Angle Distribution of Loading Subspaces (ADLS) for Chemical Rank Estimation in Three-way Analysis
Chemom. Intell.Lab. Syst, 152, 146-156, March 2016 

Jasper Engel
Chemometrics on its way towards Personalized Health Care
PhD Thesis, March 21, 2016

Priyanka Singh, Jasper Engel, Jeroen Jansen, Jorn de Haan, Lutgarde Buydens
Dissimilarity based partial least squares (DPLS) for genomic prediction from whole genome SNP data
BMC Genomics17:324, May 2016 

Ewa Szymanska, Gerjen H Tinnevelt, Emma Brodrick, Mark Williams, Antony N Davies, Henk-Jan van Manen, Lutgarde Buydens
Increasing conclusiveness of clinical breath analysis by improved baseline correction of multi capillary column - ion mobility massspectrometery (MCC-IMS) data
Journal of Pharmaceutical & Biomedical Analysis127, 170-175, August 2016 

Brigitte Geurts, Jasper Engel, Bayan Rafii, Lionel Blanchet, Jeroen Jansen, Lutgarde Buydens
Improving high-dimensional data fusion by exploiting the multivariate advantage
Chemom. Intell.Lab. Syst,156, 231–240, August 2016 

Ewa Szymanska, Antony Davies, Lutgarde Buydens
Chemometrics for ion mobility spectrometry data: recent advances and future prospects
The Analyst141, 5689-5708, august 2016

Jan Gerretzen; Ewa Szymanska; Jacob Bart; Antony Davies; Henk-Jan van Manen; Edwin van den Heuvel; Jeroen Jansen; Lutgarde Buydens
Boosting model performance and interpretation by entangling preprocessing selection and variable selection
Analytica Chimica Acta938, 44-52, september 2016 

Anne Neerincx, Brigitte Geurts, Jonna van Loon, Vera Tiemes, Jeroen Jansen, Frans Harren, Leo Kluijtmans, Peter Merkus, Simona Cristescu, Lutgarde Buydens, Ron Wevers
Detection of Staphylococcus aureus in cystic fibrosis patients using breath VOC profiles
Journal of Breath Research10 (4), december 2016 

Publications 2015

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Federica Camin, Nikola Dordevic, Ron Wehrens, Markus  Neteler, Luca Delucchi, Geert  Postma, Lutgarde  Buydens
Climatic and geographical dependence of the H, C and O stable isotope ratios of Italian wine
Analytica Chimica Acta853, 384-390, January 2015 

Ewa Szymanska, Emma Brodrick, Mark Williams, Anthony Davies, Henk-Jan van Manen, Lutgarde Buydens
An untargeted chemometric strategy for size reduction and classification of multi capillary column - ion mobility spectrometry (MCC-IMS) data
Analytical Chemistry87, 869-875, 2015 

Jan Andries
Method development in chemometrics for improved sample and variable selection
PhD thesis, January 16, 2015

Lionel Blanchet, Jan Smeitink, Sjenet van Emst - de Vries, Caroline Vogels, Mina Pellegrini, An Jonckheere, Richard Rodenburg, Lutgarde Buydens, Julein Beyrath, Peter Willems, Werner Koopman
Quantifying small molecule phenotypic effects using mitochondrial morpho-functional fingerprinting and machine learning.
Nature Scientific reports 5; 8035, January 2015 

Age Smilde, Marieke Timmerman, Edoardo Saccenti, Jeroen Jansen, Huub Hoefsloot
Covariances Simultaneous Component Analysis (COVSCA): a new method within a framework for modeling covariances
Journal of Chemometrics29 (5), 277-288, May 2015 

Ewa Szymanska, J. Gerretzen, J. Engel, B. Geurts, L. Blanchet & L. Buydens
Chemometrics vs. Qualitative analysis: a vibrant relationship
TrAC69, 34-51, June 2015 

Devasena Samudrala, B.Geurts, Ph.A.Brown, E. Szymanska, J. Mandon, J.J. Jansen L. Buydens, , F.J.M. Harrren, S.M. Cristescu
Changes in urine headspace composition as an effect of strenuous walking analyzed with Proton Transfer Reaction Mass Spectrometry and multivariate statistical analysis
Metabolomics, 11 (6), 1656-1666, December 2015 

Jasper Engel, Geert Postma,  Ingrid van Peufflik, Lionel Blanchet, Lutgarde Buydens
Pseudo sample trajectories for variable interaction detection using Dissimilarity Partial Least Squares
Chemom. Intell.Lab. Syst146, 89-101, August 2015 

Jan Gerretzen, Lutgarde M.C. Buydens, Ariette O. Tromp–van den Beukel, Elisabeth Koussissi, Eric R. Brouwer, Jeroen J. Jansen, Ewa Szymańska
A novel approach for analyzing Gas Chromatography-Mass Spectrometry/Olfactometry data
Chemom. Intell.Lab. Syst146, 290-296, August, 2015 

Jeroen Jansen, E. Menichelli, T.Naes
Modeling target group heterogeneity in experimental consumer studies
Food Quality and Preference 45, 50-57, October 2015  

Ron Wehrens, T. Bloemberg, P. Eilers
Fast parametric time warping of peak lists
Bioinformatics 31 (14), 1-3, July 2015 

Marta Buraczewska, Ewa Szymanska, Agnieszka Brandt, Przemyslawa Jarosz-Chobot, Jolanta Sykut-Cegielska, Ewa Barg, Maciej Borowiec, Wojciech Młynarski, Małgorzata Myśliwiec
Congenital hyperinsulinism in polish patients — how can we optimize clinical management?
Endokrynologia Polska, Vol 66 (4), 322-328, September 2015 

Ewa Szymanska, Ph. Brown, A. Ziere, S. Martins, M. Batenburg, F. Harren, L. Buydens
Comprehensive Data Scientific Procedure for Enhanced Analysis and Interpretation of Real-Time Breath Measurements in In Vivo Aroma-Release Studies
Analytical Chemistry87 (20), 10338–10345, september 2015 

J. Engel, L. Blanchet, B. Bloemen, B. van den Heuvel, U. Engelke, R. Wevers, L. Buydens
Regularized Manova (rMANOVA) in untargeted metablolomics  - Featured Article
Analytica Chimica ActaVolume 899, 1-12, October 2015 

Thanh Tran, L.Blanchet, N.L.Afanador, L. Buydens
Novel Unified Framework for Latent Modeling and its Interpretation
Chemom. Intell.Lab. Syst, 149 (B), 127–139, December 2015 

Nikola Dordevic
Chemometrics and stable isotope ratios of wine
PhD Thesis, November 24, 2015

Jan Gerretzen, E.Szymanska, J. Jansen, B. Jacob, H.J. van Manen, E. van den Heuvel, L. Buydens
Simple and Effective Way for Data Preprocessing Selection Based on Design of Experiments
Analytical Chemistry, 87 (24), 12096–12103, November 2015 

M. Julià-Sapé, J. Griffiths, R. Tate, F. Howe, D. Acosta, G. Postma, J. Underwood, C Majos, C. Arus
Classification of Brain Tumours from MR Spectra: The INTERPRET Collaboration and its Outcomes
NMR in Biomedicine28 (12), 1772–1787, December 2015

Publications 2014
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Samudrala, D., Lammers, G., Mandon, J., Blanchet, L., Schreuder, T. H.A., Hopman, M. T., Harren, F. J.M., Tappy, L. and Cristescu, S. M. 
Breath acetone to monitor life style interventions in field conditions: An exploratory study. 
Obesity22 (4), 980–983, April 2014 

Tauler, Roma; Federico Marini, Beata Walczak, Lutgarde Buydens, Richard G. Brereton, Wolfgang Buchberger, Paul J. Worsfold
European analytical column 
TrAC , 56, IX-XIII, april 2014 

Engel, J., U. Engelke, L. Blanchet, R. Wevers, L. Buydens
Towards the Disease Biomarker in an Individual Patient Using Statistical Health Monitoring
PLoS ONE9(5): e97371, May 2014 

Mirka Macel, R. de Vos, J.J. Jansen, W. van der Putten, N. van Dam
Novel chemistry of invasive plants: exotic species have more unique metabolomic profiles than native congeners
Ecology and Evolution4 (13), 2777–2786, July 14, 2014 

Nelson Lee Afanador, Thanh Tran, Lutgarde Buydens
An assessment of the jackknife and bootstrap procedures on uncertainty estimation in the variable importance in the projection metric.
Chemom. Intell.Lab. Syst, 137, 162–172, October 2014 

Jeroen van Dijk, Carla Souza de Mello, Marleen Voorhuijzen, Ronald Hutten, Ana Carolina Maisonnave Arisi, Jeroen Jansen, Lutgarde Buydens, Hilko van der Voet, Esther Kok
Safety assessment of plant varieties using transcriptomics and a one-class classifier
Regulatory Toxicology and Pharmacology70 (1), 297-303, October 2014 

Thanh Ngoc Tran; Nelson Afanador; Lutgarde Buydens; Lionel Blanchet
Interpretation of variable importance in Partial Least Squares with Significance Multivariate Correlation (SMC)
Chemom. Intell.Lab. Syst, 138, 153–160, November 2014 

Suzanne Smit, Ewa Szymanska, Iris Kunz, Victoria Gomez Roldan, Marcel W.E.M. van Tilborg, Peter Weber, Kevin Prudence, Frans van der Kloet, John P.M. van Duynhoven, Age K. Smilde, Ric C.H. de Vos and Igor Bendik
Nutrikinetic modeling reveals order of genistein phase II metabolites appearance in human plasma
Molecular Nutrition & Food Research 00, 1-11, 2014 

Ewa Szymanska
Chemometric Magic
The Analytical Scientist, 09, 20-22, September 2014

Nelson Lee Afanador
Important variable selection in partial least squares for industrial process understanding and control
PhD Thesis, September 22, 2014

Jeroen J. Jansen, Lionel Blanchet, Lutgarde M.C. Buydens, Samuel Bertrand, Jean-Luc Wolfender
Projected Orthogonalized CHemical Encounter MONitoring (POCHEMON) for fungal interactions during co-culture
MetabolomicsNovember 13, 2014 

Nelson Lee Afanador; Thanh Ngoc Tran; Lionel Blanchet; Lutgarde Buydens
Variable Importance in PLS in the Presence of Autocorrelated Data - Case studies in Industrial Manufacturing Processes
Chemom. Intell.Lab. Syst, 139, 139-145, December 2014 

Jeroen J. Jansen, B. Hilvering, O.F. van den Brink, L.M.C. Buydens & L. Koenderman
Dimension reduction of multi-colored, single cell flow cytometry data to identify cellular profiles in health and disease
European Journal of Clinical Investigation, 44, 30-30, 2014

Lionel Blanchet, Sander Grefte, Jan A. M. Smeitink, Peter H. G. M. Willems, Werner J. H. Koopman
Photo-Induction and Automated Quantification of Reversible Mitochondrial Permeability Transition Pore Opening in Primary Mouse Myotubes
PLoS ONE, November 25, 2014

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