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Additive and bilinear models to unravel multivariate experimental design effects

07 May 2017

Marieke Timmerman


In many experiments, data are collected on a large number of variables. Typically, the manipulations involved yield differential effects on subsets of variables and on the associated individual differences. The key challenge is to unravel the nature of these differential effects. An effective approach to achieve this goal is to analyse the data with a combined additive and bilinear model. Well-known examples are principal component analysis, reduced rank regression analysis and simultaneous component analysis (SCA). In this talk, I will show how various existing models fit into the model framework, and discuss the type of insights that can be obtained witht the different variants. I will discuss into more detail simultaneous component modeling, where the multivariate data are structured in blocks with respect to the different levels of the experimental factors. Herewith, it is important to express that the dominant sources of variance in the observed data may differ across blocks. This can be done via SCA, presuming that the structure is equal across all blocks, or clusterwise SCA, which aims at identifying both similarities and differences in structure between the blocks. As with any component analysis, (clusterwise) SCA results heavily on the scaling applied. I will discuss the basic principles relevant for scaling, yielding the tools for a rational selection of scaling for a data analytic problem at hand. To illustrate the power of the approach, I will present analysis results from real-life data, and show that insight can be obtained into multivariate experimental effects, in terms of similarities and differences across individuals. The latter is highly relevant for subtyping.



Marieke Timmerman ( is a professor in multivariate data analysis at the Heymans Institute for Psychological Research at the University of Groningen, the Netherlands. Her research focuses on the development of models for multivariate data with complex structures, to achieve an understanding of the processes underlying these data. Her research interests are data reduction methods, including multi-set models, latent variable modelling and classification.

Evolving Chemometric Models: A New Paradigm for Handling Dynamic (Stream-based) Calibration in Chemical Industry

07 May 2017

Edwin Lughofer


The presenter will conceive a new paradigm in the calibration and design of chemometric models from (FT-)NIR spectra. Opposed to batch off-line calibration through the usage of classical statistical methods (such as PLSR, PCR and several extensiond) or more general machine learning based methods (such as support vector machines, neural networks, fuzzy systems), evolving chemometric models can serve as core engine for addressing the incremental updating of calibration models fully automatically in on-line or even in-line installations. Such updates may become indispensable whenever a certain system dynamics or non-stationary environmental influences cause significant changes in the process. Typically, models trained in batch off-line mode then become outdated easily, leading to severe deteriorations of their quantification accuracy, which may even badly influence the (supervision of the) whole chemical process. An approach how to update chemometric models quickly and ideally with lowest possible costs in terms of additional target measurements will be presented in this talk. It will be based on PLS-fuzzy models where the latter are trained based on the score space obtained through the latent variables. This leads to a new form of a non-linear PLSR with embedded piece-wise local predictors, having granular characteristics and even offering some interpretability aspects. The update of the models will comprise

  • Recursive parameter adaptation to adapt to permanent process changes and to increase model significance and accuracy (especially when models are off-line calibrated only on a handful of data).
  • Evolution of new model components (rules) on the fly in order to account for variations in the process such as new operations modes, system states, which requires a change in the model’s ‘non-linearity degree’.
  • Incremental adaptation of the PLS space in order to address a shift in the importance of wavelengths (on the target) over time.

In order to reduce target measurements during on-line usage, the model update will only take place upon drift (=change) alarms (induced by incremental drift indicators) and then with actively selected samples; therefore, a single-pass active learning paradigm will be exploited respecting feature space exploration. In order to omit target measurements for model adaptation completely, unsupervised adaptation strategies for fuzzy models and a new variant of PLS, termed as domain invariant PLS (di-PLS), will be demonstrated.

The talk will be concluded with two real-world applications from the chemical industry (melamine resin and viscose production), where the evolving chemometric models have been successfully installed and used; some results will be presented.



Edwin Lughofer received his PhD-degree from the Johannes Kepler University Linz (JKU) in 2005. He is currently Key Researcher with the Fuzzy Logic Laboratorium Linz / Department of Knowledge-Based Mathematical Systems (JKU) in the Softwarepark Hagenberg, see

He has participated in several basic and applied research projects on European and national level, with a specific focus on topics of Industry 4.0 and FoF (Factories of the Future). He has published around 170 publications in the fields of evolving fuzzy systems, machine learning and vision, data stream mining, chemometrics, active learning, classification and clustering, fault detection and diagnosis, quality control, predictive maintenance, including 60 journals papers in SCI-expanded impact journals, a monograph on ’Evolving Fuzzy Systems’ (Springer) and an edited book on ’Learning in Non-stationary Environments’ (Springer). In sum, his publications received 2900 references achieving an h-index of 33. He is associate editor of the international journals IEEE Transactions on Fuzzy Systems, Evolving Systems, Information Fusion, Soft Computing and Complex and Intelligent Systems, the general chair of the IEEE Conference on EAIS 2014 in Linz, the publication chair of IEEE EAIS 2015, 2016 and 2017, and the Area chair of the FUZZ-IEEE 2015 conference in Istanbul. He co-organized around 20 special issues and special sessions in international journals and conferences. In 2006 he received the best paper award at the International Symposium on Evolving Fuzzy Systems, in 2013 the best paper award at the IFAC conference in Manufacturing Modeling, Management and Control (800 participants) and in 2016 the best paper award at the IEEE Intelligent Systems Conference.


On the Rise, Demise, and Reprise of Chemometric Tools: Some Case Studies

02 May 2017

Peter Wentzell


The field of chemometrics can be considered to be relatively mature and its history is reflected in the evolution of its constituent methodologies and their application both within and outside of chemistry.  Some of these have enjoyed continuous widespread popularity, while others have been relegated to the shadows after a brief incandescence, and still others have enjoyed a rebirth for a variety of reasons.  The success or failure of a given methodology is driven by a variety of factors that include academic culture, practical need, active promotion, commercial availability, simplicity, relevance to mainstream or niche applications, demonstrated advantages over established methods, and (conversely) demonstrated redundancy with established methods.

This presentation will attempt to provide a broad view of the evolution of chemometric tools in general, with some specific exemplars relevant to the current state of the art.  In addition to bibliometric trends of various chemometric methodologies that include both those with resilience (e.g. partial least squares, PLS) and those that have been more transient (e.g. Kalman filtering), a more rigorous discussion of some methods will be considered.  These include maximum likelihood principal components analysis (MLPCA), projection pursuit analysis (PP), independent component analysis (ICA) and factor analysis (FA).  It is hoped that this will provoke a discussion on where chemometrics has been and where it is headed.



Peter Wentzell is a Professor in the Department of Chemistry at Dalhousie University in Halifax, Nova Scotia.  He completed his PhD with Dr. Stan Crouch at Michigan State University and carried out post-doctoral work at the University of British Columbia before taking up his current position in 1989.  He has also spent sabbaticals at the University of Washington with Dr. Bruce Kowalski (1996) and in the Biology Department at the University of New Mexico (2003).  He has been involved in Chemometrics research for more than 25 years and served as North American Editor of Chemometrics and Intelligent Laboratory Systems for eight years.  Although he has a wide range of research interests, his principal focus has been on understanding and utilizing measurement errors in multivariate analysis, as well as on the development of new tools for exploratory analysis.  His distinctions include the Eastern Analytical Symposium Award for Outstanding Achievements in Chemometrics (2015), the Journal of Chemometrics Kowalski Prize (2014) and the Dalhousie Faculty of Science Award for Excellence in Teaching (2010).

PLS for regression and binary classification: robustness and sparsity

02 May 2017

Peter Filzmoser


Robust methods for multiple linear regression are under development already since the 1970s. Nowadays, methods are available that are robust to a high amount of contamination, while being still highly efficient if the usual model assumptions are valid. Moreover, fast algorithms have been developed and implemented in the standard statistical software environments.

For high-dimensional data, particularly if the number of explanatory variables is higher than the number of observations, robust methods are mainly available in the context of Partial Least Squares (PLS) regression. However, these methods loose their predictive power if the high-dimensional data contain many noise variables which are not related to the response. It is desirable that their corresponding regression coefficients are zero, such that their  contribution to the prediction is suppressed. This is possible with an L1 penalty term added to the objective function, as it has been done in LASSO regression, leading to so-called sparsity of the vector of regression coefficients.

We will present a robust and sparse PLS method and compare to standard methods with simulated and real data sets. Moreover, an extension of the method to a two-group classification method which is sparse and robust will be outlined. The methods are available in the R package sprm.


Peter Filzmoser is full professor at the statistics department of the Vienna University of Technology. His main research interests include robust statistics, methods for compositional data analysis, statistical computing, and R. For more information, see:

First Announcement ICRM2017 available for download

24 January 2017

Follow this link to download the First Announcement of the ICRM2017 symposium to be held 10-14th September 2017 in Berg and Dal, The Netherlands:

Download First Announcement ICRM2017

Registration for ICRM2017 now open

24 January 2017

We are delighted to announce that the registration form for ICRM2017 is available.

ICRM2017 Fee and Registration


20 January 2017

ICRM2017 greatly appreciates the support from the following sponsors. Click on a logo to visit the website of the sponsor.


Submission of abstracts

20 January 2017

Standard ICRM templates for Word or LaTeX are available for abstracts. Please email the filled out templates to our conference secretary at This email address is being protected from spambots. You need JavaScript enabled to view it.. The deadline for abstract submissions is on June 1st 2017.

The scientific committee will review all abstracts and will contact you by email to inform you if the submission will be accepted. Note that only submissions from registered participants are taken into the review process. The reviews will be completed on July 1st 2017.

Please specify in the email if you want to apply for an oral (contributed speaker) or for a poster presentation. Be aware there is place for only a limited number of oral presentation in the ICRM2017 program.

Click here for a Word template: Word

Click here for a Latex template Latex

Conference program ICRM 2017

20 January 2017

Last updated on Wednesday, August 30, 2017.

Sunday, September 10
16.00 - 18.00 Registration and welcome reception
18.00 - 20.00 Dinner buffet
Monday, September 11  
08.50 - 09.00 Opening ICRM 2017
09.00 - 09.50 Invited lecture 1: Peter Wentzell
  On the Rise, Demise, and Reprise of Chemometric Tools: Some Case Studies
09.50 - 10.05 Discussant: Cyril Ruckebusch
10.05 - 10.30 Floor discussion
10.30 - 11.00 Break
11.00 - 11.30 Contributed lecture 1: Ingrid Måge
  Identifying common and distinctive variation in multiple data blocks – comparison of methods
11.30 - 12.00 Contributed lecture 2: Maarten Kampert
  An Improved Basis for Clustering Objects on Subsets of Attributes (COSA)
12.00 - 13.00 Lunch
13.00 - 14.00 Poster session
14.00 - 15.30 Tutorial 1: PCA, PLS and beyond
  Lecturer: Jeroen Jansen
15.30 - 16.00 Break
16.00 - 17.30 Tutorial 2: ASCA: ANOVA-Simultaneous Component Analysis
  Lecturers: Federico Marini and Age Smilde
18.00 - 19.30 Dinner buffet
19.30 - 20.20 Invited lecture 2: Onno de Noord
  Chemometrics in industry: a 360˚ view
20.20 - 20.35 Discussant: Age Smilde
20.35 - 21.00 Floor discussion
Tuesday, September 12
09.00 - 09.50 Invited lecture 3: Peter Filzmoser
  PLS for regression and binary classification: robustness and sparsity
09.50 - 10.05 Discussant: Beata Walczak
10.05 - 10.30 Floor discussion
10.30 - 11.00 Break
11.00 - 11.30 Contributed lecture 3: Jasper Engel
  Untargeted diagnosis using untargeted metabolomics in combination with sparse Mahalanobis distance metrics
11.30 - 12.00 Contributed lecture 4: Eva Gorrochategui
  ROIMCR: a powerful data analysis strategy for LC-MS metabolomic data sets
12.00 - 13.00 Lunch
13.00 - 14.00 Poster session
14.00 - 15.30 Tutorial 3: MCR: Multivariate Curve Resolution
  Lecturer: Anna de Juan
15.30 - 16.00 Break
16.00 - 17.30 Tutorial 4: Penalties
  Lecturer: Paul Eilers
18.00 - 19.30 Dinner buffet
19.30 - 20.20 Invited lecture 4: Morten Rasmussen
  Microbiome – Challenges and Opportunities
20.20 - 20.35 Discussant: Agnieszka Smolinska
20.35 - 21.00 Floor discussion
Wednesday, September 13
09.00 - 09.50 Invited lecture 5: Edwin Lughofer
  Evolving Chemometric Models: A New Paradigm for Handling Dynamic (Stream-based) Calibration in Chemical Industry
09.50 - 10.05 Discussant: Jeroen Jansen
10.05 - 10.30 Floor discussion
10.30 - 11.00 Break
11.00 - 11.30 Contributed lecture 5: Edoardo Saccenti
  Is being NORMAL(ized) the right way to (CORR)relate with your peers?
11.30 - 12.00 Contributed lecture 6: Ivan Castillo
  Feature Selection: Filtering Methods for Regression
12.00 - 13.00 Take-away lunch and bus travel to Nijmegen city centre
13.00 - 17.00 Social program in Nijmegen city centre
17.00 - 22.30 Bus travel to restaurant "De Thornsche Molen" and conference dinner
22.30 - 23.00 Bus travel to Hotel Val Monte
Thursday, September 14
09.00 - 09.50 Invited lecture 6: Marieke Timmerman
  Additive and bilinear models to unravel multivariate experimental design effects
09.50 - 10.05 Discussant: Johan Westerhuis
10.05 - 10.30 Floor discussion
10.30 - 11.00 Break
11.00 - 11.50 Invited lecture 7: Lieven De Lathauwer
  Structure in matrix/tensor decompositions
11.50 - 12.05 Discussant: Alberto Ferrer
12.05 - 12.30 Floor discussion
12.30 - 12.40 Farewell and conference closing
12.40 - 14.00 Lunch

Fee and Registration info

20 January 2017

Conference fee

  • Early fee: 1265 euro, when you register before May 15st, 2017.
  • Regular fee: 1415 euro, when you register from May 15st, 2017.
  • Student early fee: 990 euro, when you register before May 15st 2017.
  • Student regular fee: 1100 euro, when you register from May 15st, 2017.

The registration fee covers:

  • Welcome reception.
  • Hotel booking (4 nights).
  • Breakfast, lunch, dinner, refreshments.
  • Admission to all sessions / exhibitions / conference courses
  • Conference materials.
  • Conference dinner.
  • Excursion / social event.

It is not possible to register for only a part of the conference.


Click HERE to start the registration procedure for ICRM2017.


Substitutions may be made at any time, but please advise the conference secretariat of a change of name. If you find it necessary to cancel the registration completely, please notify the symposium secretariat immediately. Provided written notice is received by May 20th 2017, a full refund will be given minus a 10% administration charge. Provided written notice is received by July 1st 2017, a 50% refund will be given. Registrations cancelled after July 1st 2017 and no-shows remain payable at full charges.

ICRM2017 Contact

20 January 2017

You can contact us by email at This email address is being protected from spambots. You need JavaScript enabled to view it.