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publications 2020 - 2017

Publications 2020

20/01  
Jonathan Martens, Rianne E. van Outersterp, Rob J. Vreeken, Filip Cuyckens, Karlien L.M. Coene, Udo F. Engelke, Leo A.J. Kluijtmans, Ron A. Wevers, Lutgarde M.C. Buydens, Britta Redlich, Giel Berden, Jos Oomens Infrared ion spectroscopy: new opportunities for small-molecule identification in mass spectrometry - a tutorial perspective
Analytica Chimica Acta1093, 1-15, January 2020

20/02
Hadi Parastar, Geert Hein van Kollenburg, Andre van den Doel, Yannick Weesepoel, Martin Alewijn; Lutgarde Buydens, Jeroen Jansen.
Integration of handheld NIR and machine learning for the development of a “Measure & Monitor” technology for food authenticity
Food Control, 112, 107149. June 2020/online January 2020

20/03
Geert H. van Kollenburg, Hadi Parastar; Yannick Weesepoel; André van den Doel; Lutgarde Buydens; Jeroen Jansen
Dataset of the application of handheld NIR and machine learning for chicken fillet authenticity study
Data in Brief, 29, 105357.  April 2020/online February 2020

20/04
Feven Solomon Desta, MSc; Michael W.N. Buxton, Jeroen Jansen
Data Fusion for the Prediction of Elemental Concentrations in Polymetallic Sulphide Ore using Mid-Wave Infrared and Long-Wave Infrared Reflectance Data
Minerals, 10(3), 235, March 2020

20/05
Feven Solomon Desta, MSc; Michael W.N. Buxton, Jeroen Jansen
Fusion of Mid-Wave Infrared and Long-Wave Infrared Reflectance Spectra for Quantitative Analysis of Minerals 
Sensors, 20(5), 1472. March 2020

20/06
Geert van Kollenburg, Jacoline d van Es, Jan Gerretzen, Heleen Lanters, Roel Bouman, Willem Koelewijn, Antony N Davies, Henk-Jan van Manen, Jeroen J Jansen
Understanding Chemical Production Processes by using PLS Path Model Parameters as Soft Sensors
Computers and Chemical Engineering, 139, 106841, August 2020/online May, 2020

20/07
Marta de Sá, Carlo Bertinetto, Narcís Ferrer Ledo, Jeroen Jansen, Rene Wijffels, Joao Crespo, Maria Barbosa, Claudia Galinha
Fluorescence spectroscopy and chemometrics for simultaneous monitoring of cell concentration, chlorophyll and fatty acids in Nannochloropsis oceanica  
Scientific Reports, 10, 7688, May 2020

20/08
Tim Offermans, Ewa Szymanska, Lutgarde Buydens, Jeroen Jansen
Synchronizing Process Variables in Time for Industrial Process Monitoring and Control
Computers and Chemical Engineering, 140, 106938, May 2020

20/09
Xihui Bian, Zhankui Lu, Geert Hein van Kollenburg
Ultraviolet-visible diffuse reflectance spectroscopy combined with chemometrics for rapid discrimination Angelicae Sinensis Radix from its four similarities
Analytical Methods, 12, 3499-3507, June 2020

20/10
Rita Folcarelli, Gerjen H. Tinnevelt, Bart Hilvering, Kristiaan Wouters, Selma van Staveren, Geert J. Postma, Nienke Vrisekoop, Lutgarde M. C. Buydens, Leo Koenderman & Jeroen J. Jansen
Multi-set Pre-processing of Multicolor Flow Cytometry Data
Scientific Reports 19, 9716,  June 2020

20/11
Tinnevelt, G. H., Jansen, J. J.
Chemometrics in Flow Cytometry
In Comprehensive Chemometrics: Chemical and Biochemical Data Analysis; Brown, S., Tauler, R., Walczak, B., Eds., Elsevier, 2020; pp 585–597.

20/12
Mark Schoot, Christiaan Kapper, Geert van Kollenburg, Geert Postma, Gijs van Kessel, Lutgarde Buydens, Jeroen Jansen
Investigating the need for preprocessing of near-infrared spectroscopic data as a function of sample size
Chemometrics and Intelligent Laboratory Systems, 204, 10410, July 2020

20/13 
Steven J. Roeters, M. Sawal, C.E. Eskildsen, M. Panman, G. Tordai, M. Koeman, K. Neymeyr, J.J. Jansen, A.K. Smilde, S. Woutersen
Unraveling VEALYL amyloid formation using advanced vibrational spectroscopy and microscopy
Biophysical Journal, 119 (1) 87-98, July 2020

20/14 
Mridula Prasad
Using spatial methods to analyse mass spectrometry imaging (MSI) data
PhD thesis, October 28, 2020

20/15
Carlo Giuseppe Bertinetto, Jasper Engel, Jeroen Jansen
ANOVA Simultaneous Component Analysis  - A tutorial review
Analytica Chimica Acta X  Volume 6, 100061, November 2020

20/16
Geert van Kollenburg, Henk-Jan van Manen, Jan Gerretzen, Nicole Admiraal, Jeroen Jansen
Low-cost handheld NIR spectroscopy for classification of organic solvents and low-level quantification of water contamination
Talanta, 223 (2), 121865, November 2020

20/17
Gerjen Tinnevelt, Udo Engelke, Ron Wevers, Stefanie Veenhuis, Michel Willemsen, Karlien Coene, Purva Kulkarni, Jeroen Jansen
Variable selection in untargeted metabolomics and the danger of sparsity
Metabolites, 10(11), 470, November 2020

20/18
Mridula Prasad, M.Sc.; Geert Postma; Pietro Franceschi; Lavinia Morosi; Silvia Giordano; Francesca Falcetta; Raffaella Giavazzi; Enrico Davoli; Lutgarde M.C. Buydens; Jeroen Jansen
A methodological approach to correlate tumor heterogeneity with drug distribution profile in mass spectrometry imaging data
GigaScience
9 (11), November 2020

20/19
Roy Spijkerman, Suzanne Bongers, Bas Bindels, Gerjen Tinnevelt, Giulio Giustarini, Nikita Jorritsma, Wiebe Buitenwerf, Daan van Spengler, Eveline Delemarre, Stefan Nierkens, Harriët van Goor, Jeroen Jansen, Nienke Vrisekoop, Falco Hietbrink, Luke Leenen, Karin Kaasjager, and Leo Koenderman
Flow cytometric evaluation of the neutrophil compartment in COVID‐19 at hospital presentation: A normal response to an abnormal situation
Journal of Leukocyte Biology, online December 22, 2020

20/20
Nairveen Ali, Jeroen Jansen, André van den Doel, Gerjen Tinnevelt, Thomas Bocklitz
WE-ASCA: The Weighted-Effect ASCA for Analyzing Unbalanced Multifactorial Designs—A Raman Spectra-Based Example
Molecules, 26(1), 66, December 25, 2020


Publications 2019

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19/01    
Mike Koeman, Jasper Engel, Lutgarde Buydens, Jeroen J. Jansen
Critical comparison of methods for fault diagnosis in metabolomics data
Scientific Reports, 9-1123, online 04-02-2019 Open Access

19/02
Ya Juan Liu, Geert Postma, Hai-Long Wu, Hui-Wen Gu, Chao Kang, Jeroen Jansen, Ludovic Duponchel
Angle Distribution of Loading Subspace (ADLS) for Estimating Chemical Rank in Multivariate Analysis: Applications in Spectroscopy and Chromatography
Talanta, 194, 90-97. March 2019

19/03
Gerjen Tinnevelt, Jeroen Jansen
Resolving complex hierarchies in chemical mixtures: how chemometrics may serve understanding the immune system
Faraday Discussions, 218, 317-338, February 2019

19/04
Gerjen Tinnevelt, Selma van Staveren, Kristiaan Wouters, Erwin Wijnands, Rita Folcarelli, Leo Koenderman, Lutgarde M.C. Buydens, Jeroen J. Jansen
A novel data fusion method for effectively analysing multiple panels of flow cytometry data
Scientific Reports, 9,6777, open access, online May 1, 2019

19/05
Gerjen Tinnevelt
Multivariate data analysis in flow cytometry: How to link the single cell to a phenotype
PhD Thesis, June 3, 2019

19/06
Postma, G.J., Acquarelli, J., Laarhoven, T. van, Marchiori, E., Buydens, L.M.C. & Jansen, J.J.
Deep learning for spectroscopic data analysis: an evaluation.
Book of abstracts SSC16: The 16th Scandinavian Symposium on Chemometrics, Book of abstracts, p26, June 2019

19/07
Rita Folcarelli
Multivariate data analysis in Multicolour Flow Cytometry for a deep profiling of immune system
PhD Thesis, October 3, 2019

19/08
Esther J Kok, Jeroen P. van Dijk, Marleen Voorhuijzen, Martijn Staats, Martijn Slot, Arjen Lommen, Dini Venema, Maria Pla, Maria Corujo, Eugenia Barros, Ronald Hutten, Jeroen Jansen, Hilko van der Voet
Omics analyses of potato plant materials using an improved one-class classification tool to identify aberrant compositional profiles in risk assessment procedures
Food Chemistry, 292, 350-358, September 2019

19/09
Jonathan Martens, Rianne E. van Outersterp, Rob J. Vreeken, Filip Cuyckens, Karlien L.M. Coene, Udo F. Engelke, Leo A.J. Kluijtmans, Ron A. Wevers, Lutgarde M.C. Buydens, Britta Redlich, Giel Berden, Jos Oomens Infrared ion spectroscopy: new opportunities for small-molecule identification in mass spectrometry - a tutorial perspective
Analytica Chimica Actaonline 24 October 2019

Publications 2018

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18/01    
Faisal Nadeem, Berber Postma, Geert Postma, Simona Cristescu, J. Mandon, Frans Harren
A comprehensive 3-dimensional ray-tracing vector model for 3-mirror cavity-enhanced spectroscopy
Applied Optics, 57 (2), 154-163, January 2018

18/02
Sandra Benito, Nora Unceta, Jeroen Jansen, Geert Postma, Fernando Andrade, Luis J. Aldámiz-Echevarria, Lutgarde Buydens, M. Aranzazu Goicolea  
Plasma biomarker discovery for early chronic kidney disease diagnosis based on chemometric approaches using LC-QTOF targeted metabolomics data
Journal of Pharmaceutical and Biomedical Analysis, 149, 46-56, February 2018

18/03
Mike Koeman, Jasper Engel, Jeroen Jansen, Lutgarde Buydens
Better Interpretable Models after Correcting for Natural Variation: Residual Approaches Examined
Chemometrics and Intelligent Laboratory Systems, 174, 142-148, March 15, 2018

18/04
Vahid Hamedpour, Geert Postma, Edwin van den Heuvel, Jeroen Jansen, Koji Suzuki and Daniel Citterio
Chemometrics-assisted microfluidic paper-based analytical device for the determination of uric acid by silver nanoparticle plasmon resonance.
Analytical and Bioanalytical Chemistry, 410 (9), 2305–2313, March, 2018 “Paper in Forefront”

18/05
Raffaele Vitale, Daniel Palaci-Lopez, Harmen H.M. Kerkenaar, Geert J. Postma, Lutgarde M.C. Buydens, Alberto Ferrer
Kernel-Partial Least Squares regression coupled to pseudo-sample
Chemometrics and Intelligent Laboratory Systems, 175, 37-46, April 15, 2018

18/06
Karlien L. M. Coene, Leo A. J. Kluijtmans, Ed van der Heeft, Udo F. H. Engelke, Siebolt de Boer, Brechtje Hoegen, Hanneke J. T. Kwast, Maartje van de Vorst, Marleen C. D. G. Huigen, Irene M. L. W. Keularts, Michiel F. Schreuder, Clara D. M. van Karnebeek, Saskia B. Wortmann, Maaike C. de Vries, Mirian C. H. Janssen, Christian Gilissen, Jasper Engel, Ron A. Wevers
Next-generation metabolic screening: targeted and untargeted metabolomics for the diagnosis of inborn errors of metabolism in individual patients
Journal of Inherited Metabolic Disease, 41 (3), 337-353, May 2018

18/07
Geert Postma, Lionel Blanchet, Frederik-Jan van Schooten, Lutgarde M.C. Buydens
Nonlinear Supervised Techniques. Bookchapter 16, published in:
Chemometrics in Chromatography. Ed. L. Komsta, Y. vander Heijden, J. Sherma. CRC press, February 2018.

18/08
Liron Zada, Heather A. Leslie, Dick Vethaak , Gerjen H. Tinnevelt, Jeroen J. Jansen, Johannes F. de Boer, Freek Ariese
Fast microplastics identification with Stimulated Raman Scattering Microscopy
Journal of Raman Spectroscopy, 49, 1136-1144, 2018

18/09
Rita Folcarelli, Selma van Staveren, Roel Bouman, Bart Hilvering, Gerjen H. Tinnevelt, Geert Postma, Oscar F. van den Brink, Lutgarde M. C. Buydens, Leo Koenderman, Jeroen J. Jansen
Automated flow cytometric identification of disease-specific cells by the ECLIPSE algorithm.
Scientific Reports, 8, 10907, July 19, 2018

18/10
Jacopo Acquarelli, E. Marchiori, L. Buydens, T.N. Tran, T. van Laarhoven Spectral-Spatial Classification of Hyperspectral Images: Three Tricks and a New Learning Setting
Remote Sensing, 10 (7), 1156, July 2018

18/11
Ya-Juan Liu, Thanh Tran, Geert Postma, Lutgarde Buydens, Jeroen Jansen
Estimating the Number of Components and Detecting Outliers Using Angle Distribution of Loading Subspaces (ADLS) in PCA analysis.
Analytica Chimica Acta, 1020, 17-29, August 2018

18/12
Richard Brereton, Jeroen Jansen, João Almeida Lopes, Federico Marini, Alexey Pomerantsev, Jean-Michel Roger, Oxana Rodionova, Beata Walczak, Roma Tauler
Chemometrics in analytical chemistry—part II: modelling, validation and applications
Analytical and Bioanalytical Chemistry 410, (26), 6691–6704, October 2018

18/13
Jeroen Jansen, Jasper Engel
ASCA: The implementation of Design of Experiments into multivariate modelling in chemometrics
Comprehensive Analytical Chemistry, Book chapter 11, 82, 301-335, 2018.

18/14
Selma van Staveren, M.D.; Twan ten Haaf; Margot Klöpping; Bart Hilvering; Gerjen H Tinnevelt; Karin de Ruiter; Maria F Piacentini; Bart Roelands; Romain Meeusen; Jos J de Koning; Jeroen J Jansen; Nienke Vrisekoop; Leo Koenderman
Multi-dimensional flow cytometry analysis reveals increasing changes in the systemic neutrophil compartment during seven consecutive days of endurance exercise. PlosOne, Online October 2018 , Open Access

18/15
Mridula Prasad, Geert Postma, Lavinia Morosi, Silvia Giordano, Raffaella Giavazzi, Maurizio D’Incalci, Francesca Falcetta, Enrico Davoli, Jeroen Jansen, Pietro Franceschi
Drug-Homogeneity index in Mass-Spectrometry Imaging
Analytical Chemistry, 90 (22), 13257–13264, November 2018

18/16
F. Falcetta, L. Morosi, P. Ubezio, S. Giordano, A. Decio, R. Giavazzi, M. Prasad, M. D'Incalci & E. Davoli
Past-in-the-Future. Peak detection improves targeted mass spectrometry imaging.
Analytica Chimica Acta, 1042, 1-10. December 26, 2018

Publications 2017

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17/01
Jacopo Acquarelli, Twan van Laarhoven, Jan Gerretzen, Thanh Tran, Lutgarde Buydens and Elena Marchiori
Convolutional neural networks for vibrational spectroscopic data analysis
Analytica Chimica Acta 954, 22-31, February 2017

17/02
Hilvering, Bart, Susanne Vijverberg, Jeroen Jansen, Leo Houben, Rene Schweizer, Simei Go, Luzheng Xue, Ian Pavord, Jan-Willem Lammers, Leo Koenderman
Diagnosing eosinophilic asthma using a multivariate prediction model based on blood granulocyte responsiveness
Allergy, 72(8), 1202-1211, March 2017

17/03
Brigitte Geurts
Chemometrics for Volatile Organic Compounds in Diagnostics and monitoting
PhD thesis, March 22, 2017

17/04
Jan Gerretzen
Chemical data preprocessing: from art to science
PhD Thesis, April 7, 2017

17/05
Brigitte Geurts, Anne Neerincx, Samuel Bertrand, Manja Leemans, Geert J. Postma, Jean-Luc Wolfender, Simona Cristescu, Lutgarde Buydens, Jeroen Jansen
Combining ANOVA-PCA with POCHEMON to analyse micro-organism development in a polymicrobial environment
Analytica Chimica Acta, 963, 1-16 April 2017, open access  – FEATURED ARTICLE

17/06
J. Engel, L.M.C. Buydens, L. Blanchet
An overview of large-dimensional covariance and precision matrix estimators with applications in chemometrics
Journal of Chemometrics, 31 (4), April 2017

17/07
Leslie Euceda Wood, Tonje H. Haukaas, Guro F. Giskeødegård, Riyas Vettukattil, Jasper Engel, Laxmi Silwal-Pandit, Steinar Lundgren, Elin Borgen,; Øystein Garred, Geert Postma, Lutgarde M.C. Buydens, Anne-Lise Børresen-Dale, Olav Engebraaten, Tone F. Bathen
Evaluation of metabolomic changes during neoadjuvant chemotherapy combined with bevacizumab in breast cancer using MR spectroscopy
Metabolomics, 13:37, April 2017

17/08
Thanh Tran, Ewa Szymanska, Jan Gerretzen, Lutgarde Buydens, Nelson Lee Afanador, Lionel Blanchet
Weight Randomization Test for the selection of the number of components in PLS models
Journal of Chemometrics, 31 (5), May 2017

17/09
J. Engel. L. Blanchet, U.F.H. Engelke, R.A. Wevers, L.M.C. Buydens
Sparse Statistical Health Monitoring: a novel variable selection approach to diagnosis and follow-up of individual patients
Chemometrics and Intelligent Laboratory Systems, 164, 83–93, May 2017

17/10
Jan Andries, Yvan vander Heijden & Lutgarde Buydens
Improved variable reduction in partial least squares modelling by global-minimum Uninformative-Variable elimination
Analytica Chimica Acta, 982, 37-47, August 22, 2017

17/11
C.J.G. Eijsbouts, G.J. Postma, L. M. C. Buydens
Optimization Methods for Chemists and Chemometricians
Encyclopedia of Analytical Chemistry, online June 19, 2017

17/12
Gerjen H. Tinnevelt, Marietta Kokla, Bart Hilvering, Selma van Staveren, Rita Folcarelli, Luzheng Xue, Andries C. Bloem, Leo Koenderman, Lutgarde M. C. Buydens & Jeroen J. Jansen
Novel data analysis method for multicolour flow cytometry links variability of multiple markers on single cells to a clinical phenotype
Scientific Reports 7: 5471, June 2017

17/13
Richard Brereton, Jeroen Jansen, João Almeida Lopes, Federico Marini, Alexey Pomerantsev, Jean-Michel Roger, Oxana  Rodionova, Beata Walczak, Romà Tauler
A Chemometrics Tutorial (Part 1) history, experimental design and data analysis tools
Analytical and Bioanalytical Chemistry, 409 (25), 5891-5899FEATURED ARTICLE

17/14
Sandra Benito, Nora Unceta, Jeroen Jansen, Geert Postma, Fernando Andrade, Luis J. Aldámiz-Echevarria, Lutgarde Buydens, M. Aranzazu Goicolea
Plasma biomarker discovery for early chronic kidney disease diagnosis based on chemometric approaches using LC-QTOF targeted metabolomics data
Journal of Pharmaceutical and Biomedical Analysis , online 29 October 2017


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