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Short Course

Course Information
Course Title: (CANCELED) Multivariate Curve Resolution - Theory and Practice
Categories: 1 - Liquid Chromatography-Mass Spectrometry
2 - Chemometrics
3 - Data Analysis
4 - Digital Imaging
5 - Spectroscopy
6 - Statistics
Instructor(s): Roma Tauler Course Number: 99
Affiliation: IDAEA-CSIC
Course Date: 03/08/2017 - Wednesday Course Length: 1 Day Course
Start Time: 08:30 AM End Time: 05:00 PM
Fee: $575 ($775 after 2/18/17) Textbook Fee:

Course Description
Many times scientists must look for the patterns that determine their complex datasets. Typical examples are the analysis of complex mixtures using spectroscopic or chromatographic methods or source pollution evaluation in environmental studies. Although there are several mathematical and chemometric techniques that help to address this problem, Multivariate Curve Resolution (MCR) has gained worldwide acceptance. It is chemically-focused and intuitive. This one-day course will present theoretical aspects and practical applications of Multivariate Curve Resolution. Methods to explore the data structure, to generate initial estimates, and to design and apply constraints will be presented as well as the basic concepts and applications of multivariate curve resolution to two-way and three-way data sets. Both, basic MCR (for the analysis of a single data set) and extended MCR (for multiset and multiway data analysis) will be presented. Ways to handle and ascertain the presence of uncertainties in MCR results due to rotation ambiguities or to noise propagation, as well as recent extensions of the MCR-ALS method will be also presented. Theoretical aspects will be accompanied by hands-on computer practice on diverse data examples. Examples will be given after each major theoretical issue. All attendants will get free software and they will be given opportunity to present their own problems for discussion. The software used during the course will be the last version of the newly MCR-ALS graphical user interface designed by the authors1 based on MATLAB routines publically available at: http://mcrals.wordpress.com/download/mcr-als-toolbox/. MCR software will be run under MATLAB computer enviorment or with a compiled version of it (MATLAB run time library will be needed) 1. MCR-ALS GUI 2.0: New features and applications, J.Jaumot, A.de Juan, R.Tauler. Chemometrics and Intelligent Laboratory Systems 140 (2015) 1–12

Target Audience
Analytical chemists and scientists in other analytical type of fields. The course will help the audience to learn how to solve their own analytical problems using the provided software and open new possibilities of application of MCR methods. Basic knowledge of statistics, linear algebra, chemometrics and omputer skills are expected to be useful for them.

Course Outline
1. MCR software implementation.
2. MCR basic concepts.
3. One single data set (one data matrix) analysis
4. Alternating Least Squares (ALS) and constraints
5. Assessment of MCR ambiguity and taking into account experimental uncertainties.
6. MCR in practice (I). Data examples: process analysis, monitoring of chemical reactions, chromatographic separations, hyperspectral images, environmental source apportionment.
7. Ectended MCR Multiset data (multiple data matrices) analysis. Implementation of multilinear models
8. Advanced constraints: multirun and multiset constraints, correlation constraint, hybrid hard- and soft-modelling. Kknetic models
9. MCR in practice (II) Data examples: excitation-emission multidimensional spectroscopy, multidimensional chromatography, multirun process analysis, calibration models, kinetic models, omics data analysis.

Course Instructor's Biography
Romą Tauler (Barcelona, Spain, 1955). Research Professor at the Institute of Environmental Assessment and Water Research (IDĘA), CSIC, Spain, Chemistry Graduation at the University of Barcelona, 1977; PhD in Analytical Chemistry at the University of Barcelona, 1984; Post doc in th eUniversity of Inssbruck, Austria, in 1985; Assistant Professor, University of Barcelona until 1987; Visiting Professor at CPAC, University of Washington, Seattle, 1992. Associate Professor, University of Barcleona 1987-2002; Research Professor CSIC 2002- present Chief Editor of Journal of Chemometrics and International Laboratory Systems. Chief Editor of the MAJOR REFERENCE WORK: COMPREHENSIVE CHEMOMETRICS, Chemical and Biochemical Data Analysis (Elsevier). 2012 ERC Advanced Grant award. 2009 Award for Achievements in Chemometrics, Eastern Analytical Symposium. 2009 Kowalski Prize from the journal J.of Chemometrics, Wiley. President of the Catalan Chemistry Society, 2008-2013. He has published 325 papers in ISI journals (WoS gives more than 10.000 cites and h-index 46). Main research interests in Chemometrics, especially in the development of multivariate curve resolution methods for the analysis of multiway and muliset data, and for their applications to Omic Sciences, Environmental Chemistry, Analytical and Bioanalytical Chemistry (hyphenated chromatography, spectroscopy, imaging, mass spectrometry, sensor development), and Solution Chemistry (Equilibria and Kinetics). Roma.Tauler@idaea.csic.es, http://www.cid.csic.es/homes/rtaqam/