In Press & Recent Publications

Generalized simultaneous component analysis of binary and quantitative data
Yipeng Song, Johan A. Westerhuis, Nanne Aben, Lodewyk F. A. Wessels, Patrick J. F. Groenen, Age K. Smilde
Journal of Chemometric Article Number: e3312 (2020)
TRICAP 2018 Angel Fire Resort, New Mexico
Roma Tauler Cyril Ruckebusch Smilde, Age Smilde
Journal of Chemometric Article Number: e3313 (2020)
Transcriptional profiles of adjuvanted hepatitis B vaccines display variable interindividual homogeneity but a shared core signature
Laurane De Mot, Viviane Bechtold, Vanesa Bol, Andrea Callegaro, Margherita Coccia, Ahmed Essaghir, Dicle Hasdemir, Fernando Ulloa-Montoya, Emilio Siena, Age Smilde, Robert A. van den Berg, Arnaud M. Didierlaurent, Wivine Burny and Robbert G. van der Most
Science Translational Medicine, Volume 12, 569, eaay8618 (2020)
Integrative Analysis of Proteome and Transcriptome Dynamics during Bacillus subtilis Spore Revival
Bhagyashree Swarge, Wishwas Abhyankar, Martijs Jonker, Huub Hoefsloot, Gertjan Kramer, Peter Setlow, Stanley Brul, Leo J. de Koning
Molecular Biology and Physiology Volume 5, 4 (2020)
Logistic principal component analysis via non-convex singular value thresholding
Yipeng Song, Johan A. Westerhuis, Age K. Smilde
Chemometrics and Intelligent Laboratory Systems 204, Article Number 104089 (2020)
Increased comparability between RNA-Seq and microarray data by utilization of gene sets
Frans M. van der Kloet, Jeroen Buurmans, Martijs J. Jonker, Age K.Smilde, Johan A.Westerhuis
PLoS Comput Biol 16(9): e1008295 (2020)
Modeling adaptive response profiles in a vaccine clinical trial
Dicle Hasdemir, Robert A. van den Berg, Antoine van Kampen and Age K. Smilde
BMC Medical Research Methodology volume 20, Article number: 191 (2020)
Divide et impera: How disentangling common and distinctive variability in multiset data analysis can aid industrial process troubleshooting and understanding
Raffaele Vitale, Onno E. de Noord, Johan A. Westerhuis, Age K. Smilde, Alberto Ferrer
Journal of Chemometrics Article Number: e3266 (2020)
Harmonization of quality metrics and power calculation in multi-omic studies
Sonia Tarazona, Leandro Balzano-Nogueira, David Gómez Cabrero, Andreas Schmidt, Axel Imhof, Thomas Hankemeier Jesper Tegnér Johan A. Westerhuis and Ana Conesa
Nature Communications 11:3092 (2020)
Choosing proper normalization is essential for discovery of sparse glycan biomarkers
Hae-Won Uh, Lucija Klaric, Ivo Ugrina, Gordan Lauc, Age K. Smilde and Jeanine J. Houwing-Duistermaat
Mol. Omics, 2020, 16, 231-242
Sequential and orthogonalized PLS (SO-PLS) regression for path analysis: Order of blocks and relations between effects
Tormod Næs, RosariA Romano, Oliver Tomic, Ingrid Måge Age Smilde, Kristian H. Liland
J. Chemometrics, article e3243 (2020)
Revealing hidden information in GCMS spectra from isomeric drugs: Chemometrics based identification from 15 eV and 70 eV EI mass spectra
Ruben F.Kranenburg, Daniel Peroni, Sander Affourtit, Johan A. Westerhuis, Age K.Smilde, Arian C.van Asten
Forensic Chemistry Volume 18, May 2020, 100225
Heterofusion: Fusing genomics data of different measurement scales
Age K. Smilde, Yipeng Song, Johan A. Westerhuis, Henk A. L. Kiers, Nanne Aben, Lodewyk F. A. Wessels
J. Chemometrics, article e3200 (2020)
Corruption of the Pearson correlation coefficient by measurement error and its estimation, bias, and correction under different error models
Edoardo Saccenti, Margriet H. W. B. Hendriks & Age K. Smilde
Scientific Reports volume 10, Article number: 438 (2020)
All sparse PCA models are wrong, but some are useful. Part I: Computation of scores, residuals and explained variance
J.Camacho, A.K.Smilde, E.Saccenti, J.A.Westerhuis
Chemometrics and Intelligent Laboratory Systems Volume 196, 15 January 2020, 103907
Repeatability and reproducibility of lipoprotein particle profile measurements in plasma samples by ultracentrifugation
Sandra Monsonis-Centelles, Huub C.J. Hoefsloot, Søren B. Engelsen, Age K. Smilde and Mads V. Lind
Clinical Chemistry and Laboratory Medicine (CCLM) Volume 58: Issue 1
Harmonization of quality metrics and power calculation in multi-omic studies
Sonia Tarazona, Leandro Balzano-Nogueira, David Gómez Cabrero, Andreas Schmidt, Axel Imhof, Thomas Hankemeier, Jesper Tegnér, Johan A. Westerhuis and Ana Conesa
Nature Communications volume 11, Article number: 3092 (2020)
Targeted proteomic response to coffee consumption
Kuang A, Erlund I, Herder C, Westerhuis JA, Tuomilehto J, Cornelis MC
European Journal of Nutrition volume 59, pages 1529 - 1539 (2020)
Separating common (global and local) and distinct variation in multiple mixed types data sets
Yipeng Song, Johan, A. Westerhuis, Age K. Smilde
J. Chemometrics Volume34, Issue 1 January 2020 e3197
Weighted sparse principal component analysis
Katrijn Van Deun, Lieven Thorrez, Margherita Coccia, Dicle Hasdemir, Johan A. Westerhuis, Age K.Smilde, Iven Van Mechelen
Chemometrics and Intelligent Laboratory Systems Volume 195, 15 December 2019, 103875
Common and distinct variation in data fusion of designed experimental data
Masoumeh Alinaghili, Hanne Christine Bertram, Anders Brunse, Age K. Smilde, Johan A. Westerhuis
Metabolomics 16, Article number: 2 (2020)
Multi-Omic Approach to Identify Phenotypic Modifiers Underlying Cerebral Demyelination in X-Linked Adrenoleukodystrophy
Phillip A. Richmond, Frans van der Kloet, Frederic M. Vaz, David Lin, Anuli Uzozie, Emma Graham, Michael Kobor, Sara Mostafavi, Perry D. Moerland, Philipp F. Lange, Antoine H. C. van Kampen, Wyeth W. Wasserman, Marc Engelen, Stephan Kemp and Clara D. M. van Karnebeek
Front. Cell Dev. Biol., 25 June 2020
Heterofusion: Fusing genomics data of different measurement scales
Age K. Smilde, Yipeng Song, Johan A. Westerhuis, Henk A.L. Kiers, Nanne Aben, Lodewyk F.A. Wessels
STATegra, a comprehensive multi-omics dataset of B-cell differentiation in mouse
David Gomez-Cabrero et al.
Scientific Data volume 6, Article number: 256 (2019)
Variable selection and validation in multivariate modelling
Lin Shi, Johan A Westerhuis, Johan Rosén, Rikard Landberg, Carl Brunius
Bioinformatics, 2019, 35(6), pp 972-980
A comparison of two PLS-based approaches to structural equation modeling
Rosaria Romano Oliver Tomic Kristian H. Liland Age Smilde Tormod Næs
Journal of Chemometrics, 2019, 33:e3105.
Principal component analysis of binary genomics data
Yipeng Song, Johan A Westerhuis, Nanne Aben, Magali Michaut, Lodewyk F A Wessels, Age K Smilde
Briefings in Bioinformatics, 2019, 20(1), pp 317-329,
Performance of methods that separate common and distinct variation in multiple data blocks
Ingrid Mårge, Age K. Smilde and Frans M. van der Kloet
Journal of Chemometrics, 2019, 33:e3085.
Lipidomic Response to Coffee Consumption
Alan Kuang 1OrcID,Iris Erlund 2,Christian Herder 3,4OrcID,Johan A. Westerhuis 5,6OrcID,Jaakko Tuomilehto 7,8,9 andMarilyn C. Cornelis
Nutrients 2018, 10(12), pp 1851
Data representations and -analyses of binary diary data in pursuit of stratifying children based on common childhood illnesses
Johan de Rooi, Sarah K. Nørgaard, Morten A. Rasmussen, Klaus B&oslahs;nnelykke, Hans Bisgaard, Age K. Smilde
PLoS ONE 13(11): e0207177
iTOP: inferring the topology of omics data
Nanne Aben, Johan A Westerhuis, Yipeng Song, Henk A L Kiers, Magali Michaut, Age K Smilde, Lodewyk F A Wessels
Bioinformatics, 2108, 34(17), pp i988-i996
Dynamic elementary mode modelling of non-steady state flux data
Abel Folch-Fortuny, Bas Teusink, Huub C.J. Hoefsloot, Age K. Smilde and Alberto Ferrer
BMC Systems Biology, 2018, 12, article number 71
Global testing of shifts in metabolic phenotype
Parastoo Fazelzadeh, Huub C. J. Hoefsloot, Thomas Hankemeier, Jasper Most, Sander Kersten, Ellen E. Blaak, Mark Boekschoten, John van Duynhoven
Metabolomics, 2018, 14(10), article number 139
Proof of concept study of age-dependent DNA methylation markers across different tissues by massive parallel sequencing
Jana Naue, Timo Sänger, Huub C.J. Hoefsloot, Sabine Lutz-Bonengel, Ate D. Kloosterman1, Pernette J. Verschure
Forensic Science International-Genetics, 2108, 36, pp 152-159
Training for translation between disciplines: a philosophy for life and data sciences curricula
K Anton Feenstra, Sanne Abeln, Johan A Westerhuis, Filipe Brancos dos Santos, Douwe Molenaar, Bas Teusink, Huub C J Hoefsloot, Jaap Heringa
Bioinformatics, 2018, 31:13 pp 4-12
Dynamic elementary mode modelling of non-steady state flux data
Abel Folch-Fortuny, Bas Teusink, Huub C.J. Hoefsloot, Age K. Smilde and Alberto Ferrer
BMC Systems Biology, 2018 12:71
Metabolomic response to coffee consumption: application to a three-stage clinical trial
Cornelis, MC, Erlund, I, Michelotti, GA, Herder, C, Westerhuis, JA, Tuomilehto, J
Journal of Internal Medicine, 2018, 283(6), pp 544-557
Group-wise ANOVA simultaneous component analysis for designed omics experiments
Edoardo Saccenti, Age K. Smilde, José Camacho
Metabolomics, 2018, 14:6, 73
The H-1-NMR-based metabolite profile of acute alcohol consumption: A metabolomics intervention study
Irwin, C, Van Reenen, M, Mason, S, Mienie, LJ, Wevers, RA, Westerhuis, JA, Reinecke, CJ
PLoS ONE, 2018, 13 (5), article number e0196850
GC-MS-based urinary organic acid profiling reveals multiple dysregulated metabolic pathways following experimental acute alcohol consumption
Irwin, C, Mienie, LJ, Wevers, RA, Mason, S, Westerhuis, JA, van Reenen, M, Reinecke, CJ
Scientific Reports, 2108, 8, article number 5775
Forensic DNA methylation profiling from minimal traces: How low can we go?
Jana Naue, Huub C.J. Hoefsloot, Ate D. Kloosterman, Pernette J. Verschure
Forensic science international-genetics, 2018 (33) pp 17-23
Stoichiometry, Absolute Abundance, and Localization of Proteins in the Bacillus cereus Spore Coat Insoluble Fraction Determined Using a QconCAT Approach
Sacha K. Stelder, Celia Benito de Moya, Huub C. J. Hoefsloot, Leo J. de Koning, Stanley Brul, and Chris G. de Koster
Journal of proteome research, 2018 17(2) pp 903:917
Genetic Components of Root Architecture Remodeling in Response to Salt Stress
Magdalena M. Julkowska, Iko T. Koevoets, Selena Mol, Huub Hoefsloot, Richard Feron, Mark A. Tester, Joost J.B. Keurentjes, Arthur Korte, Michel A. Haring, Gert-Jan de Boer, Christa Testerink
Plant Cell, 2017, 299(12) pp 3198:3213
Confidence ellipsoids for ASCA models based on multivariate regression theory
Kristian Hovde Liland, Age Smilde, Federico Marini, Tormod Næs
Journal of Chemometrics, 2017 32:5 e2990
Fusing metabolomics data sets with heterogeneous measurement errors
Sandra Waaijenborg, Oksana Korobko, Ko Willems van Dijk, Mirjam Lips, Thomas Hankemeier, Tom F. Wilderjans, Age K. Smilde, Johan A. Westerhuis
PLOS ONE, 2018, 13:4, e0195939
Chronological age prediction based on DNA methylation: Massive parallel sequencing and random forest regression
Jana Naue, Huub C.J. Hoefsloot, Olaf R.F. Mook, Laura Rijlaarsdam-Hoekstra, Marloes C.H. van der Zwalm, Peter Henneman, Ate D. Kloosterman, Pernette J. Verschure
Forensic science international-genetics, 2017 (31) pp 19-28
Tutorial: Correction of shifts in single-stage LC-MS(/MS) data
Vikram Mitra, Age K.Smilde, RainerBischoff, Péter Horvatovich
Analytica Chimica Acta, 2018, 999, pp 37-55
Selecting the number of factors in principal component analysis by permutation testingNumerical and practical aspects
Raffaele Vitale, Johan A. Westerhuis, Tormod Næs, Age K. Smilde, Onno E. de Noord, Alberto Ferrer
Journal of Chemometrics, 2017 31:12 e2937
Principal component analysis of binary genomics data
Yipeng Song, Johan A. Westerhuis, Nanne Aben, Magali Michaut, Lodewyk F. A. Wessels and Age K. Smilde
Briefings in Bioinformatics, 2017, pp 1-13
Why orthogonal rotations might be not so orthogonal as you think
Huub C.J. Hoefsloot, Frans M. van der Kloet, Johan A. Westerhuis
Journal of Chemometrics, 2107 (31) e2920
Genome-wide mapping of transcriptional enhancer candidates using DNA and chromatin features in maize
Rurika Oka, Johan Zicola, Blaise Weber, Sarah N. Anderson, Charlie Hodgman, Jonathan I. Gent, Jan-Jaap Wesselink, Nathan M. Springer, Huub C. J. Hoefsloot, Franziska Turck and Maike Stam
Genome Biology, 2017 (18) p 137
Quantification of lipoprotein profiles by nuclear magnetic resonance spectroscopy and multivariate data analysis
Violetta Aru, Chloie Lam, Bekzod Khakimov, Huub C.J. Hoefsloot, Gooitzen Zwanenburg, Mads Vendelbo Lind, Hartmut Schäffer, John van Duynhoven, Doris M.Jacobs, Age K.Smilde, Søren B. Engelsen
Trends in Analytical Chemistry, 2017 (94), pp 210-219
Toward Reliable Lipoprotein Particle Predictions from NMR Spectra of Human Blood: An Interlaboratory Ring Test
Sandra Monsonis Centelles, Huub C. J. Hoefsloot, Bekzod Khakimov, Parvaneh Ebrahimi, Mads V. Lind, Mette Kristensen, Niels de Roo, Doris M. Jacobs, John van Duynhoven, Claire Cannet, Fang Fang, Eberhard Humpfer, Hartmut Schäfer Manfred Spraul, Søren B. Engelsen, and Age K. Smilde
Anal. Chem., 2017, 89 (15), pp 8004-8012
Common and distinct components in data fusion
Age K. Smilde, Ingrid Måge, Tormod Næs, Thomas Hankemeier, Mirjam Anne Lips, Henk A. L. Kiers, Ervim Acar, Rasmus Bro
Journal of Chemometrics, (2017) 31:7, e2900
Acute Effects of Morning Light on Plasma Glucose and Triglycerides in Healthy Men and Men with Type 2 Diabetes
Ruth I. Versteeg1, Dirk J. Stenvers, Dana Visintainer, Andre Linnenbank, Michael W. Tanck, Gooitzen Zwanenburg, Age K. Smilde, Eric Fliers, Andries Kalsbeek, Mireille J. Serlie, Susanne E. la Fleur, Peter H. Bisschop
Journal of Biological Rhythms, (2017), 32:2, pp 130-142
Normalization techniques for PARAFAC modeling of urine metabolomic data
Alžběta Gardlo, Age K. Smilde, Karel Hron, Marcela Hrdá, Radana Karliková, David Friedecký, Tomáš Adam
Metabolomics (2016), 12:117
Separating common from distinctive variation
Frans M. van der Kloet, Patricia Sebastián-Léon, Ana Conesa, Age K. Smilde and Johan A. Westerhuis
BMC Bioinformatics BMC series (2016) 17(Suppl 5):S195
Identification of Analytical Factors Affecting Complex Proteomics Profiles Acquired in a Factorial Design Study with Analysis of Variance: Simultaneous Component Analysis
Vikram Mitra, Natalia Govorukhina, Gooitzen Zwanenburg, Huub Hoefsloot, Inge Westra, Age Smilde, Theo Reijmers, Ate G. J. van der Zee, Frank Suits, Rainer Bischoff, and Péter Horvatovich
Analytical Chemistry, 88 (8) (2016), pp 4229-4238
The Muscle Metabolome Differs between Healthy and Frail Older Adults
Parastoo Fazelzadeh, Roland W. J. Hangelbroek, Michael Tieland, Lisette C. P. G. M. de Groot, Lex B. Verdijk, Luc J. C. van Loon, Age K. Smilde, Rodrigo D. A. M. Alves, Jacques Vervoort, Michael Mü, John P. M. van Duynhoven, and Mark V. Boekschoten
J. Proteome research, 15(2) (2016), pp 499-509
Weight loss predictability by plasma metabolic signatures in adults with obesity and morbid obesity of the DiOGenes study
Johanna H.M. Stroeve, Edoardo Saccenti, Jildau Bouwman, Adrie Dane, Katrin Strassburg, Jacques Vervoort, Thomas Hankemeier, Arne Astrup, Age K. Smilde, Ben van Ommen and Wim H.M. Saris
Obesity, 24(2) (2016), pp379-388
Simulation of the rate of transfer of antibiotic resistance between Escherichia coli strains cultured under well controlled environmental conditions.
Smelt JP, Hoefsloot HC, de Koster CG, Schuurmans JM, ter Kuile BH, Brul S.
Food Microbiol., 45 (2015), pp 189 - 194
Quantitative proteomics analysis of an ethanol- and a lactate-producing mutant strain of Synechocystis sp. PCC6803
Orawan Borirak, Leo J de Koning, Aniek D van der Woude, Huub C J Hoefsloot, Henk L Dekker, Winfried Roseboom, Chris G de Koster and Klaas J Hellingwerf
Biotechnology for Biofuels, 8:11 (2015)
Time-series analysis of the transcriptome and proteome of Escherichia coli upon glucose repression
Orawan Borirak, Matthew D. Rolfe, Leo J. de Koning, Huub C.J. Hoefsloot, Martijn Bekker, Henk L. Dekker, Winfried Roseboom, Jeffrey Green, Chris G. de Koster, Klaas J. Hellingwerf
Biochimica et Biophysica Acta - Proteins and Proteomics, 1854:10 (2015), pp 1269 - 1279
Towards a Hierarchical Strategy to Explore Multi-Scale IP/MS Data for Protein Complexes
Joachim Kutzera, Age K. Smilde, Tom F. Wilderjans, Huub C. J. Hoefsloot
PLOS one, 10:10 (2015), e0139704
Scaling in ANOVA-simultaneous component analysis
Marieke E. Timmerman, Huub C. J. Hoefsloot, Age K. Smilde, Eva Ceulemans
Metabolomics, 11:5 (2015), pp 1265 - 1276
Data Fusion in Metabolomics Using Coupled Matrix and Tensor Factorizations
Acar, E., Bro, R., Smilde, A.K.
PROCEEDINGS OF THE IEEE, 103:9 (2015), pp 1602-1620
Using Petri nets for experimental design in a multi-organ elimination pathway
Polina Reshetova, Age K. Smilde, Johan A. Westerhuis, Antoine H.C. van Kampen
Computers in Biology and Medicine, 63 (2015), pp 19-27
Validation and selection of ODE based systems biology models: how to arrive at more reliable decisions
Dicle Hasdemir, Huub C.J Hoefsloot and Age K. Smilde
BMC SYSTEMS BIOLOGY, 9 (2015), article number 32
Not Just a Sum? Identifying Different Types of Interplay between Constituents in Combined Interventions
Katrijn Van Deun, Lieven Thorrez, Robert A. van den Berg, Age K. Smilde, Iven Van Mechelen
Plos One, 10:5 (2015), e0125334
Covariances Simultaneous Component Analysis: a new method within a framework for modeling covariances
Age K. Smilde, Marieke E. Timmerman, Edoardo Saccenti, Jeroen J. Jansen and Huub C. J. Hoefsloot
Journal of Chemometrics, 29:5 (2015), pp 277-288
Strategies for Individual Phenotyping of Linoleic and Arachidonic Acid Metabolism Using an Oral Glucose Tolerance Test
Edoardo Saccenti, John van Duynhoven, Doris M. Jacobs, Age K. Smilde, Huub C. J. Hoefsloot
Plos one, 10:3 (2015), e0119856
Analyzing metabolomics-based challenge tests
Daniel J. Vis, Johan A. Westerhuis, Doris M. Jacobs, John P. M. van Duynhoven, Suzan Wopereis, Ben van Ommen, Margriet M. W. B. Hendriks, Age K. Smilde
Metabolomics, 11:1 (2015), pp 50-63
MetDFBA: incorporating time-resolved metabolomics measurements into dynamic flux balance analysis
A. Marcel Willemsen, Diana M. Hendrickx, Huub C. J. Hoefsloot, Margriet M. W. B. Hendriks, S. Aljoscha Wahl, Bas Teusink, Age K. Smilde and Antoine H. C. van Kampen
Mol. BioSyst., 11(1) (2015), pp 137-145
Inversion of peak elution order prevents uniform time alignment of complex liquid-chromatography coupled to mass spectrometry datasets
Vikram Mitra, Age Smilde, Huub Hoefsloot, Frank Suits, Rainer Bischoff, Péter Horvatovich,
Journal of Chromatography A 1373 (2014), pp 61-72
Population-based nutrikinetic modeling of polyphenol exposure
Ewoud J. J. van Velzen, Johan A. Westerhuis, Christian H. Grün Doris M. Jacobs, Paul H. C. Eilers, Theo P. Mulder, Martin Foltz, Ursula Garczarek, Rober Kemperman, Elaine E. Vaughan, John P. M. van Duynhoven, Age K. Smilde
Metabolomics, 10(6) (2014) pp 1059-1073
Nutrikinetic modeling reveals order of genistein phase II metabolites appearance in human plasma
Suzanne Smit, Ewa Szymańska, Iris Kunz, Victoria Gomez Roldan, Marcel W. E. M. van Tilborg, Peter Weber, Kevin Prudence, Frans M. van der Kloet, John P. M. van Duynhoven, Age K. Smilde, Ric C. H. de Vos and Igor Bendik
Molecular Nutrition and Food Research, 58(11) (2014) pp 2111-2121
Capturing Arabidopsis root architecture dynamics with ROOT-FIT reveals diversity in responses to salinity
Magdalena M. Julkowska, Huub C.J. Hoefsloot, Selena Mol, Richard Feron, Gert-Jan de Boer, Michel A. Haring and Christa Testerink
Plant Physiology September 2014 pp.114.248963
Of Monkeys and Men: A Metabolomic Analysis of Static and Dynamic Urinary Metabolic Phenotypes in Two Species
Edoardo Saccenti, Leonardo Tenori, Paul Verbruggen, Marieke E. Timmerman, Jildau Bouwman, Jan van der Greef, Claudio Luchinat, Age K. Smilde
PLoS One, 9(9) (2014): e106077
Correlated measurement error hampers association network inference
Mateusz Kaduk, Huub C.J. Hoefsloot, Daniel J. Vis, Theo Reijmers, Jan van der Greef, Age K. Smilde, Margriet M.W.B. Hendriks
Journal of Chromatography B, 966 (2014), pages 93 - 99
A technical note on challenge tests in human volunteers for multidimensional phenotyping
Daniel J. Vis, Margriet M.W.B. Hendriks, Manuela Sailer, Age K. Smilde, Hannelore Daniel, Johan A. Westerhuis
Chemometrics and Intelligent Laboratory Systems, 136 (2014), pages 81 - 84
Reflections on univariate and multivariate analysis of metabolomics data
Edoardo Saccenti, Huub C. J. Hoefsloot, Age K. Smilde, Johan A. Westerhuis, Margriet M. W. B. Hendriks
Metabolomics, 10:3 (2014), pages 361 - 374
Network Identification of Hormonal Regulation
Daniel J. Vis, Johan A. Westerhuis, Huub C. J. Hoefsloot, Ferdinand Roelfsema, Jan van der Greef, Margriet M. W. B. Hendriks, and Age K. Smilde
PLoS One, 9(5) (2014): e96284
Principal component analysis
Rasmus Broa and Age K. Smilde
Analytical Methods, 6 (2014) pages 2812 - 2831
Identifying inhibitory compounds in lignocellulosic biomass hydrolysates using an exometabolomics approach
Ying Zha, Johan A Westerhuis, Bas Muilwijk, Karin M Overkamp, Bernadien M Nijmeijer, Leon Coulier, Age K Smilde and Peter J Punt
BMC Biotechnology, 14:22 (2014)
Variable importance in latent variable regression models
Olav M. Kvalheim, Reidar Arneberg, Olav Bleie, Tarja Rajalahti, Age K. Smilde and Johan A. Westerhuis
Journal of Chemometrics, 28:8 (2014), pages 615 - 622
How informative is your kinetic model?: using resampling methods for model invalidation
Dicle Hasdemir, Huub CJ Hoefsloot, Johan A Westerhuis and Age K Smilde
BMC Systems Biology 8:61 (2014)
Use of prior knowledge for the analysis of high-throughput transcriptomics and metabolomics data
Polina Reshetova, Age K Smilde, Antoine HC van Kampen and Johan A Westerhuis
BMC Systems Biology, 8(Suppl 2):S2 (2014)
A Systematic Approach to Obtain Validated Partial Least Square Models for Predicting Lipoprotein Subclasses from Serum NMR Spectra
Mihaleva, VV; van Schalkwijk, DB; de Graaf, AA; van Duynhoven, J; van Dorsten, FA; Vervoort, J; Smilde, A; Westerhuis, JA; Jacobs, DM
ANALYTICAL CHEMISTRY, 86:1 (2014) pages 543 - 550
Identifying common and distinctive processes underlying multiset data
Van Deun, K; Smilde, AK; Thorrez, L; Kiers, HAL; Van Mechelen, I
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 129 (2013) pages 40 - 51
Inferring protein-protein interaction complexes from immunoprecipitation data.
Joachim Kutzera, Huub CJ Hoefsloot, Anna Malovannaya, August B Smit, Iven Van Mechelen and Age K Smilde
BMC Research Notes, 6:468 (2013)
The costs of complex model optimization
C.M. Rubingh, H. Martens, H. van der Voet, A.K. Smilde
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 125, (2013), pages 139 - 146
Dynamic changes of the Escherichia coli transcriptome and proteome exerted by glucose repression
Orawan Borirak, Martijn Bekker, Matthew D Rolfe, Henk L Dekker, Luitzen de Jong, Chris G de Koster, Huub C J Hoefsloot, Leo J de Koning, and Klaas J Hellingwerf
FASEB J, April 9, 2013 27:lb136
Bioinformatics and Systems Biology: bridging the gap between heterogeneous student backgrounds
Sanne Abeln, Douwe Molenaar, K. Anton Feenstra, Huub C. J. Hoefsloot, Bas Teusink, and Jaap Heringa
Brief Bioinform first published online April 19, 2013
Gender-Dependent Associations of Metabolite Profiles and Body Fat Distribution in a Healthy Population with Central Obesity: Towards Metabolomics Diagnostics
Ewa Szymańska, Jildau Bouwman, Katrin Strassburg, Jacques Vervoort, Antti J. Kangas, Pasi Soininen, Mika Ala-Korpela, Johan Westerhuis, John P.M. van Duynhoven, David J. Mela, Ian A. Macdonald, Rob J. Vreeken, Age K. Smilde, and Doris M. Jacobs
Omics, 16:12 (2012) pages 652 - 667
Individual differences in metabolomics: individualised responses and between-metabolite relationships
Jeroen J. Jansen, Ewa Szymańska, Huub C. J. Hoefsloot, Age K. Smilde
Omics, 8:1 (2012) pages 94 - 104
A critical assessment of feature selection methods for biomarker discovery in clinical proteomics
Christin Christin, Huub C.J. Hoefsloot, Age K. Smilde, Berend Hoekman, Frank Suits, Rainer Bischoff and Peter Horvatovich
Molecular & Cellular Proteomics (2012)
DISCO-SCA and Properly Applied GSVD as Swinging Methods to Find Common and Distinctive Processes
Deun, K. Van, Mechelen, I. van, Thorrez, L., Schouteden, M., Moor, B. de, Werf, M.J. van der, Lathauwer, L. De, Smilde, A.K. and Kiers, H.A.
PLoS One, 7(5), e37840 (2012)
Editorial-data analysis in metabolomics
Jansen, J.J. and Westerhuis, J.A.
Metabolomics 8 (Suppl. 1) (2012)
Assessing the metabolic effects of prednisolone in healthy volunteers using urine metabolic profiling
Sandrine Ellero-Simatos, Ewa Szymańska, Ton Rullmann, Wim HA Dokter, Raymond Ramaker, Ruud Berger, Thijs MP van Iersel, Age K Smilde, Thomas Hankemeier and Wynand Alkema
Genome Medicine 4:94 (2012)
A lipidomic analysis approach to evaluate the response to cholesterol-lowering food intake
Ewa Szymańska, Ferdinand A. van Dorsten, Jorne Troost, Iryna Paliukhovich, Ewoud J. J. van Velzen, Margriet M. W. B. Hendriks, Elke A. Trautwein, John P. M. van Duynhoven, Rob J. Vreeken, Age K. Smilde
Metabolomics, 8:5 (2012), pages 894 - 906
A critical assessment of SELDI-TOF-MS for biomarker discovery in serum and tissue of patients with an ovarian mass
Wegdam Wouter, Moerland D Perry, Meijer Danielle, de Jong M Shreyas, Hoefsloot CJ Huub, Kenter G Gemma, Buist R Marrije, Aerts MFG Johannes
Proteome Science, 10:45 (2012)
Topology of Transcriptional Regulatory Networks: Testing and Improving
Dicle Hasdemir, Gertien J. Smits, Johan A. Westerhuis, Age K. Smilde
PLoS ONE 7(7) (2012), article number e40082
Nutrikinetics: Concept, technologies, applications, perspectives
J.P.M. van Duynhoven, E.J.J. van Velzen, J.A. Westerhuis, M. Foltz, D.M. Jacobs,A.K. Smilde
TRENDS IN FOOD SCIENCE & TECHNOLOGY, Volume 26(1) (2012) pages 4 - 13
Inferring differences in the distribution of reaction rates across conditions.
Diana M. Hendrickx, Huub C.J. Hoefsloot, Margriet M.W.B. Hendriks, Daniël J. Vis, André B. Canelas, Bas Teusink and Age K. Smilde
Mol. BioSyst., 8(9) (2012), pages 2415 - 2423
Global test for metabolic pathway differences between conditions
Diana M. Hendrickx, Huub C.J. Hoefsloot, Margriet M.W.B. Hendriks, André. Canelas and Age K. Smilde
Analytica Chimica Acta, Volume 719 (2012), pages 8 - 15
Identification of prognostic and diagnostic biomarkers of glucose intolerance in ApoE3Leiden micex
Suzan Wopereis, Marijana Radonjic, Carina Rubingh, Marjan van Erk, Age Smilde, Wim van Duyvenvoorde, Nicole Cnubben, Teake Kooistra, Ben van Ommen, and Robert Kleemann
Physiological genomisc, Volume 44(5) (2012), pages 293 - 304
Detecting Regulatory Mechanisms in Endocrine Time Series Measurements
Daniel J. Vis, Johan A. Westerhuis, Huub C. J. Hoefsloot, Ferdinand Roelfsema, Margriet M. W. B. Hendriks, and Age K. Smilde
PloS ONE Volume 7(3) (2012), article number: e32985
Generic framework for highdimensional fixed-effects ANOVA
Age K. Smilde, Marieke E.Timmerman, Margriet M.W.B. Hendriks, Jeroen J. Jansen and Huub C.J. Hoefsloot
Briefings in bioinformatics, Volume 13(5) (2012), pages 524 - 535
Tracy-Widom statistic for the largest eigenvalue of autoscaled real matrices
Edoardo Saccenti1, Age K. Smilde1, Johan A. Westerhuis1, Margriet M. W. B. Hendriks
Journal of Chemometrics, Volume 25(12) (2011), pages 644 - 65
CHRISTMAS 2011: DIAGNOSIS Beethoven's deafness and his three styles
Saccenti, E; Smilde, AK; Saris, WHM
British Medical Journal, Volume 343 (2011), d7589
Genome-wide analysis of yeast stress survival and tolerance acquisition to analyze the central trade-off between growth rate and cellular robustness
Anna Zakrzewska, Gerco van Eikenhorst, Johanna E. C. Burggraaff, Daniel J. Vis, Huub Hoefsloot, Daniela Delneri, Stephen G. Oliver, Stanley Brul, and Gertien J. Smits
Molecular Biology of the Cell, Volume 22(22) (2011), pages 4435-4446
Data-processing strategies for metabolomics studies
Margriet M.W.B. Hendriks, Fred A.van Eeuwijk, Renger H. Jellema, Johan A. Westerhuis, Theo H. Reijmers, Huub C.J. Hoefsloot, Age K. Smilde
TrAC Trends in Analytical Chemistry, Volume 30(10) (2011), pages 1685-1698
On the increase of predictive performance with high-level data fusion
T.G. Doeswijk, A.K. Smilde, J.A. Hageman, J.A. Westerhuis, F.A. van Eeuwijk
Analytica Chimica Acta, Volume 705 (1-2) (2011), pages 41 - 47
Application of NMR-based metabonomics suggests a relationship between betaine absorption and elevated creatine plasma concentrations in catheterised sows
Christian Clement Yde, Johan A. Westerhuis, Hanne Christine Bertram and Knud Erik Bach Knudsen
Br J Nutr, Volume 107(11) (2012), pages 1603-1615
ANOVA-principal component analysis and ANOVA-simultaneous component analysis: a comparison
Gooitzen Zwanenburg, Huub C.J. Hoefsloot, Johan A. Westerhuis, Jeroen J. Jansen, Age K. Smilde
J Chemometrics, Volume 25 (2011), pages 561 - 567
Canonical correlation analysis of multiple sensory directed metabolomics data blocks reveals corresponding parts between data blocks
T .G. Doeswijk, J.A. Hageman, J.A. Westerhuis, Y. Tikunov, A. Bovy, F.A. van Eeuwijk
Chemometrics and Intelligent Laboratory Systems, Volume 107(2) (2011) pages 371-376
Between Metabolite Relationships: an essential aspect of metabolic change
Jeroen J. Jansen, Ewa Szymańska, Huub C. J. Hoefsloot, Doris M. Jacobs, Karin Strassburg and Age K. Smilde
Metabolomics, Volume 8 (2012), pages 422 - 432
DISCO-SCA and Properly Applied GSVD as Swinging Methods to Find Common and Distinctive Processes
Katrijn Van Deun, Iven Van Mechelen, Lieven Thorrez, Martijn Schouteden, Bart De Moor, Mariët J. van der Werf, Lieven De Lathauwer, Age K. Smilde, Henk A.L. Kiers
PLoS ONE, Volume 7(3) (2012), article number e32985
Double-check: validation of diagnostic statistics for PLS-DA models in metabolomics studies
Ewa Szymańska, Edoardo Saccenti, Age K. Smilde, Johan A. Westerhuis
Metabolomics, Volume 8(1) (2012), pages 3 - 16
To aggregate or not to aggregate high-dimensional classifiers
Xu, CJ; Hoefsloot, HCJ; Smilde, AK
BMC Bioinformatics, Volume 12, article number 153 (2011)
Simplivariate Models: Uncovering the Underlying Biology in Functional Genomics Data
Saccenti E, Westerhuis JA, Smilde AK, van der Werf MJ, Hageman JA, Hendriks MMWB
PloS ONE, Volume 6(6) (2011), article number e20747
New Figures of Merit for Comprehensive Functional Genomics Data: The Metabolomics Case
Van Batenburg MF, Coulier L, van Eeuwijk F, Smilde AK, Westerhuis JA
Analytical Chemistry, Volume 83(9) (2011), pages 3267-3274
Comparability problems in the analysis of multiway data
Van Mechelen I, Smilde AK
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, Volume 106 (2011) pages 2-11
Discovery of subtle effects in a human intervention trial through multilevel modeling
Rubingh CM, van Erk MJ, Wopereis S, van Vliet T, Verheij ER, Cnubben NHP, van Ommen B, van der Greef J, Hendriks HFJ, Smilde AK
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, Volume 106 (2011), pages 108-114
Multiway and multiset data analysis
Smilde A, Tauler R
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, Volume 106 (2011), pages 1-1
Metabolic fate of polyphenols in the human superorganism
van Duynhoven J, Vaughan EE, Jacobs DM, Kemperman RA, van Velzen EJJ, Gross G, Roger LC, Possemiers S, Smilde AK, Dore J, Westerhuis JA, Van de Wiele T
PNAS, Volume 108 (2011)i, pages 4531-4538
Real-time synchronization of batch trajectories for on-line multivariate statistical process control using Dynamic Time Warping
J.M. González-Martínez, A. Ferrer, J.A. Westerhuis
Chemometrics and Intelligent Laboratory Systems, Volume 105(2) (2011) pages 195-206
Reverse engineering of metabolic networks, a critical assessment
Diana M. Hendrickx, Margriet M. W. B. Hendriks, Paul H. C. Eilers, Age K. Smilde and Huub C. J. Hoefsloot
Mol. BioSyst, Volume 7:2 (2011) pages 511-520
Dynamic metabolomic data analysis: a tutorial review
Smilde, A. K., Westerhuis, J. A., Hoefsloot, H. C. J., Bijlsma, S., Rubingh, C. M., Vis, D. J., Jellema, R. H., Pijl, H., Roelfsema, F., van der Greef, J.
Metabolomics, Volume 6:1 (2010) pages 3-17
Multivariate paired data analysis: multilevel PLSDA versus OPLSDA
Johan A. Westerhuis, Ewoud J.J. van Velzen, Huub C.J. Hoefsloot, Age K. Smilde
Metabolomics, Vol. 6:1 (2010) pages 119-128
A generic linked-mode decomposition model for data fusion
Iven van Mechelen, Age K. Smilde
Chemometrics and Intelligent Laboratory Systems, Volume 104(1) (2010) pages 83-94
Time Alignment Algorithms Based on Selected Mass Traces for Complex LC-MS Data
Christin Christin, Age K. Smilde, Huub C. Hoefsloot, Frank Suits, Rainer Bischoff, Peter L. Horvatovich
J. Proteome Res., Vol. 9:3 (2010) pages 1483-1495
Computational modeling of the human serum proteome response to colon resection surgery
Xu, Cheng-Jian, Hoefsloot, Huub C. J., Dijkstra, Martijn, Havenga, Klaas, Roelofsen, Han, Vonk, Roel J., Smilde, Age K.
Analytica Chimica Acta, Vol. 661:1 (2010) pages 20-27
Optimal Measurement Design for Monitoring Batch Processes
Stanimirovic, Olja, Hoefsloot, Huub C. J., Smilde, Age K.
AICHE Journal, Vol. 56:3 (2010) pages 837-840
Endocrine pulse identification using penalized methods and a minimum set of assumptions
Vis, Daniel J., Westerhuis, Johan A., Hoefsloot, Huub C. J., Pijl, Hanno, Roelfsema, Ferdinand, van der Greef, Jan, Smilde, Age K.
Am J Physiol Endocrinol Metab, Vol. 298:2 (2010) pages E146-E155
The Photographer and the Greenhouse: How to Analyse Plant Metabolomics Data
Jansen JJ, Smit S, Hoefsloot HCJ, Smilde AK
Phytochemical Analysis, Vol. 21:1, (2010), pages 48-60
Crossfit analysis: a novel method to characterize the dynamics of induced plant responses
Jeroen Jansen, Nicole M van Dam, Huub CJ Hoefsloot, and Age K. Smilde
BMC Bioinformatics Vol. 10:425 (2009)
Exploring the analysis of structured metabolomics data
Maikel P.H. Verouden, Johan A. Westerhuis, Mariët J. van der Werf and Age K Smilde.
Chemometrics and Intelligent Laboratory Systems, Vol. 22 (2009), pages 88 - 96
Multi-way analysis of flux distributions across multiple conditions
Maikel P.H. Verouden, Richard A. Notebaard, Johan A. Westerhuis, Mariët J. van der Werf, Bas Teusink and Age K Smilde.
Journal of Chemometrics, Vol. 23 (2009), pages 406 - 420
Metabolic network discovery through reverse engineering of metabolome data
T. Cakir, M.M.W.B. Hendriks, J.A. Westerhuis and A.K. Smilde
Metabolomics, Januari 2009
Multilevel Data Analysis of a Crossover Designed Human Nutritional Intervention Study
Ewoud J. J. van Velzen, Johan A. Westerhuis, John P. M. van Duynhoven, Ferdi A. van Dorsten, Huub C. J. Hoefsloot, Doris M. Jacobs,§ Suzanne Smit, Richard Draijer, Christine I. Kroner, and Age K. Smilde
J. Proteome Res. Vol. 7 (2008), pages 4483 - 4491
The geomentry of ASCA
Age K. Smilde, Huub. C.J. Hoefsloot, Johan. A. Westerhuis
The Journal of Chemometrics, 22 (2008), pages 464 - 471
Discriminant Q² (DQ²) for improved discrimination in PLSDA models
Johan A. Westerhuis, Ewoud J. J. van Velzen, Huub C. J. Hoefsloot and Age K. Smilde
Metabolomics: Springer link date 30 August 2008
Organization and integration of biomedical knowledge with concept maps for key peroxisomal pathways
A.M. Willemsen, G.A. Jansen, J.C. Komen, S. van Hooff, H.R. Waterham, P.M.T. Brites, R.J.A. Wanders and A.H.C. van Kampen
ECCB: Vol. 24 (2008), pages i21-i27
A Classification Model for the Leiden Proteomics Competition
Hoefsloot, Huub C. J.; Smit, Suzanne; and Smilde, AgeK.
Statistical Applications in Genetics and Molecular Biology: Vol. 7 : Iss. 2, (2008) Article 8
Assessment of PLSDA cross validation
Johan A. Westerhuis, Huub C. J. Hoefsloot, Suzanne Smit, Daniel J. Vis, Age K. Smilde, Ewoud J. J. van Velzen, John P. M. van Duijnhoven and Ferdi A. van Dorsten
Metabolomics Volume 4, Number 1 / March, 2008
Variable Selection Methods as a Tool To Find Sensor Locations for Distributed Parameter Systems
Stanimirovic, O.; Hoefsloot, H. C. J.; De Bokx, P. K.; Smilde, A. K.
Ind. Eng. Chem. Res., 47(4) (2008), 1184-1191
Mechanistic insights on Sonogashira cross-coupling via high-throughput kinetics and descriptor modelling
Markus an der Heiden, Herbert Plennio, Enrico Burello, Huub C. J. Hoefsloot and Gadi Rothenberg
Chemistry - A European Journal, Volume 14, Issue 9, (2008), Pages 2857-2866
PARAFASCA: ASCA combined with PARAFAC for the analysis of metabolic fingerprinting data
Jeroen J. Jansen, Rasmus Bro, Huub C. J. Hoefsloot, Frans W. J. van den Berg, Johan A. Westerhuis, Age K. Smilde
Journal of Chemometrics, Volume 22 Issue 2, (2008), 114-121
Optimal sensor location and the relation between derivatives and PCA
Olja Stanimirovic, Huub C.J. Hoefsloot, Age K. Smilde, Pieter de Bokx
Accepted in Journal of Chemometrics
Statistical validation of megavariate effects in ASCA
Daniel J Vis, Johan A Westerhuis, Age K Smilde1 and Jan van der Greef
BMC BioInformatics, 8:322 (2007)
Grey component analysis for decomposing complex data using prior information
Johan A Westerhuis, Eduard PPA Derks, Huub CJ Hoefsloot and Age K Smilde
Journal of Chemometrics 21 (10-11) (OCT-NOV 2007), 474-485
Understanding Ligand Diversity
Westerhuis JA, Hageman JA, Fruhauf HW, et al.,
CHIMICA OGGI-CHEMISTRY TODAY Volume: 25 (2) (2007) Pages: 28- Supplement: Suppl. S
How to distinguish healthy from diseased? Classification strategy for mass spectrometry-based clinical proteomics
Hendriks MMWB, Smit S, Akkermans WLMW, Reijmers TH , Eilers PHC , Hoefsloot HCJ, Rubingh CM, de Koster CG , Aerts JM, Smilde AK
PROTEOMICS 7 (20) (OCT 2007), 3672-3680
Discovering gene expression patterns in time course microarray experiments by ANOVA-SCA
Nueda MJ, Conesa A, Westerhuis JA, Hoefsloot HCJ, Smilde AK, Talon M, Ferrer A
BIOINFORMATICS 23 (14) (JUL 15 2007), 1792-1800
Applications of a new subspace clustering algorithm (COSA) in medical systems biology
Doris Damian, Matej Oreic, Elwin Verheij, Jacqueline Meulman, Jerome Friedman, Aram Adourian, Nicole Morel, Age Smilde and Jan van der Greef
Metabolomics, 3 (1) (2007), 69-77
Conditional Monte Carlo sampling to find branching architectures of polymers from radical polymerizations with transfer to polymer and recombination termination
Iedema PD, Wulkow M, Hoefsloot HCJ
POLYMER 48 (6) (MAR 8 2007), 1770-1784
Assessing the statistical validity of proteomics based biomarkers
Suzanne Smit, Mariëlle J. van Breemen, Huub C.J. Hoefsloot, Age K. Smilde, Johannes M.F.G. Aerts and Chris G. de Koster
Analytica Chimica Acta, 592 (2) (2007), 210-217
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Examples of NIR based real time release in tablet manufacturing
E.T.S. Skibsted, J.A. Westerhuis, A.K. Smilde and D.T. Witte
Journal of Pharmaceutical and Biomedical Analysis, 43 (4) (2007), 1297-1305
Maximum likelihood scaling (MALS)
Huub C. J. Hoefsloot, Maikel P. H. Verouden, Johan A. Westerhuis and Age K. Smilde
Journal of Chemometrics, 20(3-4) (2006), 120-127
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Linking PCA and time derivatives of dynamic systems
Olja Stanimirovic, Huub C. J. Hoefsloot, Pieter K. de Bokx and Age K. Smilde
Journal of Chemometrics, 20(1-2) (2006), 43-53
Modelling multi-viscosity systems with dissipative particle dynamics
Visser DC, Hoefsloot HCJ, Iedema PD
Journal of Computational Physics 214 (2) (MAY 20, 2006), 491-504
Conditional Monte Carlo sampling to find branching architectures of polymers from radical polymerizations with transfer to polymer
Iedema PD, Hoefsloot HCJ
MACROMOLECULES 39 (8) (APR 18 2006), 3081-3088
Bagged K-means clustering of metabolome data
J.A. Hageman, R.A. van den Berg, J.A. Westerhuis, H.C.J. Hoefsloot and A.K. Smilde
Critical Reviews in Analytical Chemistry, 36 (3-4) (2006), 211-220
Centering, scaling, and transformations: improving the biological information content of metabolomics data
Robert A. van den Berg , Huub C.J. Hoefsloot , Johan A. Westerhuis , Age K. Smilde and Mariët J van der Werf
B MC Genomics, 142 (2006)
Performance assesment and improvement of control charts for statistical batch process monitoring
Henk-Jan Ramaker, Eric N.M. van Sprang, Johan A. Westerhuis, Stephen P. Gurden, Frank H. van der Meulen and Age K. Smilde
Statistica Neerlandica, 60 (3) (2006), 339-360
Large-Scale Human Metabolomics Studies: A Strategy for Data (Pre-) Processing and Validation
Sabina Bijlsma, Ivana Bobeldijk, Elwin R. Verheij, Raymond Ramaker, Sunil Kochhar, Ian A. Macdonald, Ben van Ommen, and Age K. Smilde
Analytical Chemistry, 78 (2) (2006), 567-574
How to find the best homogeneous catalyst
G. Rothenberg, J. A. Hageman, F. Clerc, H.-W. Frühauf and J. A. Westerhuis
Chemical Industries (CRC Press), 115 (2006) (Catal. Org. React.), 261-270
Single Channel Event (SCE) for managing sensor failures in MSPC
Henk-Jan Ramaker, Eric N.M. van Sprang, Johan A. Westerhuis and Age K. Smilde
Computers & Chemical Engineering, 30 (6-7) (2006), 961-969
Design and Assembly of Virtual Homogeneous Catalyst Libraries Towards in silico Catalyst Optimisation
Jos A. Hageman, Johan A. Westerhuis, Hans-Werner Frühauf, Gadi Rothenberg
Advanced Synthesis & Catalysis, 348 (2006), 361-369