Federico Marini

Classification methods in chemometrics

Pattern recognition methods, i.e. the methods concentrating on the possibility of assigning an object to a class based on the result of a set of measurements are ubiquitous in chemometrics. In this lecture, the main chemometric classification methods are discussed in terms of their nature, behaviour, advantages and drawbacks. Both parametric and non parametric or discriminant and modelling techniques will be illustrated by means of real examples and simulated data opportunely design to evidence specific features of the individual methods. The importance of good validation procedures will be eventually discussed. The 5 Ws of Pattern Recognition

Classification and Class-Modelling

Abstract This chapter describes the basic theory about classification, starting from a general description of the different approaches to classification and then illustrating in detail the principal methods which are used in the framework of assessment of food quality. Examples of application of the methods to different data sets are also provided.

Triacylglycerols: Characterization and Determination

In this article, a survey of the techniques most commonly used for the characterization and determination of triglycerides is presented. In particular, attention is focused on those experimental approaches that provide a fractionation of the triacylglycerol molecular species. The application of absorption or silver ion chromatography, gas chromatography, and high-performance liquid chromatography and the possibility of hyphenating the latter two techniques with mass spectrometry are presented and discussed.

European Analytical Column Number 42

Romà Taulera, Federico Marinib, Beata Walczakc, Lutgarde Buydensd, Richard G. Breretone, Wolfgang Buchbergerf, and Paul J. Worsfoldg aIDAEA CSIC, Barcelona, Spain e mail: Roma.Tauler@idaea.csic.es bDepartment of Chemistry, University of Rome “La Sapienza”, Rome, Italy e mail: federico.marini@uniroma1.it cInstitute of Chemistry, University of Silesia, Katowice, Poland e mail: beata.walczak@us.edu.pl dRadboud University, Nijmegen, The Netherlands e mail: l.buydens@science.ru.nl eUniversity of Bristol, United Kingdom e mail: r.g.brereton@bristol.ac.uk fAnalytische Chemie, Universität Linz, Altenbergerstrasse 69, A 4040 Linz, Austria e mail: Wolfgang.Buchberger@jku.at gSchool of Geography, Earth and Environmental Sciences, Plymouth University, Plymouth PL48AA, United Kingdom e mail: pworsfold@plymouth.ac.uk

European analytical column number 42

Euroanalysis XVII, held in Warsaw, Poland, 25–29 August, was the prime event within the DAC portfolio of activities for 2013. It attracted more than 700 participants from 64 countries. Maciej Jarosz as chair and Ewa Bulska as co-chair, together with their team of local organizers, provided an excellent environment for scientific discussions and networking. One of the highlights of this conference was the Robert Kellner Lecture given by Jürgen Popp from Jena, Germany. Further events organized in cooperation with DAC included the In Vino Analytica Scientia Conference 2013 held in Reims, France, 2–5 July 2013, and the 4th Danish Metabolomics Seminar in Copenhagen, 15 November 2013. The 44th Annual Meeting of DAC took place within the Euroanalysis conference in Warsaw on 25 August 2013. Delegates and observers from 22 countries attended the meeting. They had the privilege to witness the DAC Tribute to Bo Karlberg and Adam Hulanicki for their achievements for DAC and the Euroanalysis series (a report about the DAC Tributes has been published in the EuCheMS Newsletter November 2013). The delegates of the annual meeting unanimously elected Paul Worsfold (UK) as Chair of DAC for a second term (2014–2016). The current Secretary (2013–2015) is Wolfgang Buchberger (Austria). The delegates also approved the other members of the Steering Committee for 2014, namely Jiri Barek (Czech Republic), Slavica Razic (Serbia), Christian Rolando (France) and Charlotta Turner (Sweden). In 2013, the Steering Committee had a meeting in Nicosia (Cyprus) on 7 April, which was followed by a mini-symposium, with lectures given by the members of the Steering Committee at the University of Cyprus. Everyone enjoyed the great hospitality of Constantina Kapnissi-Christodoulou who acted as the local coordinator. Another meeting of the Steering Committee took place prior to the DAC Annual Meeting in Warsaw. Recently, an Open Call for the Robert Kellner Lecture 2015 and the DAC–EuCheMS Award 2015 has been made.

Non-linear Class-Modeling Using Artificial Neural Networks

A new pattern recognition algorithm for class-modeling based on coupling an autoassociat or artificial neural network with a SIMCA-like criterion is presented and discussed. The algorithm has been tested on different real and simulated datasets with promising results.