Chemometrics, what does it stand for?
Chemometrics is a discipline within Chemistry, which allows extracting chemically relevant information via experiment optimization, data processing, calibration, quality control and organisation of the analytical process. The need for chemometrics and its tools can be observed in many branches of chemistry and other life sciences, where data interpretation is of a great interest. In our lab, since several years, the research intrest has been focussed on different aspects of data mining and developing chemometrical tools designed for this purpose.
Welcome to Department of Chemometrics
Department of Chemometrics has been found in 2004 and since then is led by
Prof. Beata Walczak. Chemometric activity at the Institute of Chemistry can
be traced to early nineties.
Nowadays, research at the Department of Chemometrics covers
most of the chemometric and bioinformatic domains.
The main attention is drawn to exploratory aspects of the data analysis, calibration, efficient data compression,
signal processing, classification, analysis of microarray data and biochemical data
(see more details >>).
All of the applied or developed methods are programmed in-house under MATLAB,
offering chemometricians easy implementation of certain routines and rich visualization properties. Please, take your time to
visit section Download to get some of our self-made codes in MATLAB (at the moment there are
DBSCAN, OPTICS and TOMCAT toolbox, containing such routines as PCA, robust PCA, PLS, robust PLS and more).
We are actively involved in chemometrics developement and its popularization at academic and industrial level.
We have also a number of frutifull collaborations with different universities and industrial partners all over the europe (see more for details >>).
News
- The 7th Winter Symposium on Chemometrics (WSC-7) will be held near Saint Petersburg, Russia in February 15-19, 2010.
- A new section "Conferences" was added to our website content. This section is meant to provide you with incomming chemometric conferences. The list of events is not complete. Please fill free to bring to our attention any chemometric meetings and conferences that can be of potential interest for chemometric community. Thanks in advance for your contribution.
- A new book on multivariate statistical analysis in chemometrics by K. Varmuza and P. Filzmoser
Introduction to multivariate statistical analysis in chemometrics, CRC Press -
Comprehensive Chemometrics: Chemical and Biochemical Data Analysis four-volume set,
edited by S.D. Brown, R. Tauler and B. Walczak, is published. Please take a few minutes to look at
Comprehensive Chemometrics prospectus. Comprehensive Chemometrics consolidates coverage of the field
and allows new and experienced practitioners to analyze chemical and biochemical data in their research. This new reference work
meets the needs of scientists, statisticians, and academics working in a range of disciplines, from chemistry and engineering to life
sciences.
(1) Presents and explains each technique including its merits and limitations through introductions, detailed reviews, and extensive full-color illustrations.
(2) Provides a global perspective on this rapidly evolving field, with contributions from authors around the world, working in both academia and industry
(3) Offers two content formats print and online the latter of which provides anytime, anywhere access for multiple users and superior search functionality via ScienceDirect - Python implementations of DBSCAN and OPITCS are now available (coutersy of Dr. Brian H. Clowers)
- The 2008 D.L. Massart Award in Chemometrics has been granted to Jose Camacho, for his thesis entitled "New Methods Based on the Projection to Latent Structures for Monitoring, Prediction and Optimization of Batch Processes"
-
Acta Chromatographica (a sponsored open access journal on chromatography) at new publishing house - Akadémiai Kiadó.
Please take a few minutes to enjoy open access and browse freely the journal content (previous issues of Acta Chromatographica (1996-2007) and new ones). - Springer has recently introduced the possibility of making one or more articles within each issue available as a 'complimentary open access' article.
This means that the article will be made available for free to anyone at no extra charge to the author.
The selection criteria are high scientific interest and excellent scientific content. Among them you will find one of our publications.
I. Stanimirova, A. Kubik, B. Walczak, J.W. Einax, Discrimination of biofilm samples using pattern recognition techniques, Analytical and Bioanalytical Chemistry, 390 (2008) 1273-1282 - Among the top 25 papers (the hottest papers) published in Chemometrics and Intelligent
Laboratory Systems there are two of our publications.
Top 25 is a free service which provides lists of most read articles - counted by article downloads on ScienceDirect.
M. Daszykowski, K. Kaczmarek, Y. Vander Heyden, B. Walczak, Robust statistics in data analysis - A review, Chemometrics and Intelligent Laboratory Systems 85 (2007) 203-219
M. Daszykowski, S. Serneels, K. Kaczmarek, P. Van Espen, C. Croux, B. Walczak, TOMCAT: A MATLAB toolbox for multivariate calibration techniques Chemometrics and Intelligent Laboratory Systems 85 (2007) 269-277 - Matlab implementation of the Kennard and Stone algorithm for uniform subset design is available
- Matlab implementations of DBSCAN and OPTICS (density-based clustering approaches) are now available from "download page"
- TOMCAT: a MATLAB toolbox for multivariate calibration techniques
- Prof. Massart's award
A new Matlab toolbox for robust multivariate calibration has been released >> see more about TOMCAT
The Belgian Chemometrics Society would like to honour professor D.L. Massart, one of the world's leading authorities in the field of chemometrics, by creating an award bearing his name: the D.L. Massart Award in Chemometrics. The bi-annual D.L. Massart Award will be granted to the best PhD thesis defended in the period of two years preceding the ceremony.
Find more information about this prestigious award >>
