Scientific Program of the Conferentia Chemometrica 2005 and Chemometrics VII: an overview

           

 

Sunday evening, Aug. 28, 2005

16:00–18:00                  Registration

18:00–20:00                  Get-together party

Monday morning, Aug. 29, 2005

09:00–10:15                  Registration

10:15–10:20                  Opening

The “-omics world”

10:20–11:00 L01  Subhash C. Basak (USA): Predicting Bioactivity and Toxicity of Chemicals from Computational Chemistry and Mathematical Proteomics

11:00–11:30 L02  Serge Rezzi (Switzerland), C. Guillou, S. Repetto and F. Reniero: NMR-based Metabonomics: Method Development and Data Analysis

11:30–12:00 L03  S. Rezzi, K. Héberger F. Reniero and Claude Guillou (European Union, Italy): Nuclear Magnetic Resonance Pro­filing and Chemometrics Applied to the Discrimination of Origin of Wild and Farmed Fishes

12:00–12:30 L04  Mika Ala-Korpela (Finland), A. Salminen, P. Soininen, T. Suna, N. Lankinen, S. Rezzi, C. Guillou, R. Laatikainen, P. Ingman, M. Jauhiainen, M.-R. Taskinen, K. Héberger, and K. Kaski: Data Analysis Aspects in ¹H NMR Metabonomics of Plasma and Lipoprotein Quantification

12:30–14:00                  Lunch Break

Monday afternoon, Aug. 29, 2005

The “-omics world” (cont.)

14:00–14:30 L05  Milan Randić (USA): Numerical Characterization of Proteomics using the Sequential Nearest Neighbor Approach

Quantitative structure-activity relationships, quantitative structure-(chro­matographic) retention relationships (prediction, variable selection)

14:30–15:00 L06  Vilma E. F. Heinzen (Brasil): Semi-empirical Topolo­gical Index: a Tool for QSRR/QSPR Studies

15:00–15:30 L07  Sonja Nikolić (Croatia), A. Miličević and N. Trinajstić: QSAR Modeling of Toxicity: Aliphatic Ethers

15:30–16:00                  Coffee Break

Multivariate classifications, new algorithms, applications

16:00–16:30 L08   Federico Marini (Italy), R. Bucci, A. L. Magrì, R. Acquistucci, R. Francisci: Chemometric Class-Modeling for Food Authentication

16:30–17:00 L09   Roberto Todeschini (Italy), D. Ballabio, V. Consonni, A. Mauri, M. Pavan: CAIMAN (Classification and Influence Matrix Analysis): a New Approach to the Classification Based on Leverage-scaled Functions

17:00–17:30 L10   R. Huo, R. Wehrens, Lutgarde M. C. Buydens (The Netherlands): Improved Analysis of DOSY NMR Data

17:30–18:30          Poster session

19:15–                   Gospel-spiritual concert in Greek Catholic Church

20:00–                   Get acquainted with the Hungarian Cuisine!

                              (dinner in the ‘Kemencés Csárda’)

Tuesday morning, Aug. 30, 2005

Data evaluation in chromatography (HPLC, capillary electrophoresis, inverse gas chromatography, data bases)

09:00–09:30 L11   Richard G. Brereton (UK), S. Zomer, T. Eriksen, D. R. Thompson, P. Hopkins, J.-C. Wolff: Chemometrics and Impurity Monitoring in Liquid Chromatography: A Challenge in Pharmaceutical Industry

09:30–10:00 L12   David M. Goodall (UK): Peak Fitting and Quantification in HPLC and Capillary Electrophoresis

10:00–10:30 L13   Raf Put (Belgium), E. Van Gyseghem, Y. Vander Hey­den: Tree Based Approaches to Select Orthogonal Re­versed-phase HPLC Systems for Method Development

10:30–11:00          Coffee Break

11:00–11:15 L14a B. Milanowski, K. Szyrwińska, Janina Lulek (Poland): Chromatographic Databases for Identification of Indi­vidual Polychlorinated Biphenyls

11:15–11:30 L14b Béla Viskolcz (Hungary): Informatics of Intelligent Self-developing Database for Drug Design

11:30–12:00 L15   Beata Walczak (Poland); Preprocessing of Chromato­graphic Signals

12:00–12:30 L16   Adam Voelkel (Poland), K. Milczewska, K. Héberger: Interactions between the Components of Polymeric Composition: Inverse Gas Chromatographic and Chemo­metric Problems

12:30–14:00          Lunch Break

Tuesday afternoon, Aug. 30, 2005

Data evaluation in spectroscopy, PLS, novel techniques, applications)

14:00–14:30 L17   Loránt Bódis (Switzerland), Alfred Ross, and Ernö Pretsch: Novel Similarity Criteria for Comparison of Spectra

14:30–15:00 L18   Jose Manuel Andrade (Spain), M. Felipe-Sotelo, M. J. Cal-Prieto, A. Carlosena: PLS Applications in ETAAS

15:00–15:30 L19   Klaas Faber (The Netherlands): How to Determine the Number of Latent Variables in PLS?

15:30–16:00                  Coffee Break

16:00–16:30 L20   Josef Havel (Czech Republic): Optimization of Analytical Processes via the Combination of Experimental Design and Artificial Neural Networks

16:30–17:00 L21 Andreas Liebminger (Austria), G. Haberhauer, K. Varmuza: Modeling of Oxygen-18 Concentrations in Precipitation by using Geographical and Climatic Data

17:00–17:30 L22   Jacques R. Chretien (France): The Fundamental Role of the Available Information Content in Data Processing

17:30–18:30                   Poster session

19:00–         Conference Dinner (Distribution of the Best Poster Award)

 

Wednesday morning, Aug. 31, 2005

Experimental design, General Chemometrics, Parameter Estimation

Session of the Automatic Analysis and Chemometric Working

Group of the Hungarian Academy of Sciences:

Invited Guests: Ivan Langhans and Michael Sjöström

09:00–09:30 L23  Ivan Langhans (Belgium), Peter Goos and Martina Vandebroek: Restricted Randomization in Designed Experi­ments

09:30–10:00 L24  Róbert Rajkó (Hungary): Self-modeling Curve Reso­lution, Revisited

10:00–10:30 L25  Ágota Drégelyi-Kiss, Sándor Kemény (Hungary): Point and Interval Estimation of an Analytical Procedure’s Random Error

10:30–11:00                  Coffee Break

11:00–11:30 L26  Attila Felinger (Hungary): Parameter Estimation in Fourier Domain

11:30–12:00 L27  Emese Vágó (Hungary), S. Kemény: Analysis of Attri­bute Measurement Systems

12:00–12:30 L28  Michael Sjöström (Sweden), Åke Wieslander, Maria Rosén, Birgitta Norling and Tarja Rajalahti: Chemometrical approaches to the analysis of protein sequence data

12:30–14:00                  Lunch

Poster session

Monday afternoon: 17:30–18:30, Tuesday afternoon: 17:30–18:30

 

P01      R. Fernández-Varela, M.P. Gómez-Carracedo, D. Suárez-Rodríguez, P. Fresco-Rivera, J .M. Andrade, S. Muniategui: A Simple Analytical Tool to Monitor Photooxidation of the Prestige’s Oil Spill: Factor Analysis and Attenuated Total Reflectance Infrared Spectroscopy

P02      Davide Ballabio, Alberto Schiraldi: Application of PARAFAC2 Model on Sensory Data: Time-intensity Evaluation of Meat Taste and Chilli Burn

P03      János Elek, D. Mangelings, Y. Vander Heyden and Ferenc Joó: Chemometric Modeling of the Catalytic Hydrogenation of Bicarbonate to Formate in Aqueaus Media

P04      Csaba Szántai-Kis, Dániel Erős, István Kövesdi, György Kéri, László Őrfi: Reliable QSAR Models of EGFR, PDGFR and PDE5 Inhibition

P05      P. Lubal, M. Germaničová, M. Holbová, M. Farková, J. Havel: Application of Artificial Neural Networks in Speciation Analysis

P06      S. Elosta, A. Ben Hameda, D. Gajdošová, M. Farková and J. Havel: Optimization of Capillary Electrophoresis Methods using Experimental Design and Artificial Neural Networks

P07      D. Gajdošová, M. Farková, J. Havel, Z. Máčka, O. Komárek  and P. Prošek: Characterization of Humic Substances from King George Island in Antarctica by Fluorescence Spectroscopy using Kohonen Artificial Neural Networks

P08      Péter Forlay-Frick, Károly Héberger: Comparison of Statistical Methods to Determine and Select Orthogonal Reversed-phase HPLC Systems

P09      Miklós Görgényi, Jo Dewulf, Herman Van Langenhove and Károly Héberger: PLS and MLR Analysis of Setschenow Constants for Chloroform, Benzene Chlorobenzene and Anisole

P10      Forrest Stout, John H. Kalivas, Orsolya Farkas and Károly Héberger: Determining Essential Molecular Descriptors for Quantitative Structure Activity Relationship Prediction Models

P11      Annamaria Jakab, Kornél Nagy, Leopoldo Ceraulo, Károly Vékey: Chemometric Characterization of Human Plasma Sterol Profile for Clinical Screening Purposes

P12      Berenice da S. Junkes, Rosendo A. Yunes, Ledilege C. Porto, Vilma E. Fonseca Heinzen. QSRR/QSPR Studies Using the Semi-empirical Topological Index for Alkylbenzenes

P13      Jolanta Klos, P. Nowicki, M. H. Umbreit: Application of Molecular Descriptors: QSAR Study of Esters of Phenylcarbamic Acid

P14      P. Kovács, A. Dallos: Investigation of Temperature and Injected Volume Effect on Kinetic Parameters of Adsorption of Organic Compounds on Cotton Fibers by Inverse Gas Chromatography

P15      R. Kresz, A. Dallos: Internal Consistency Test on Retention Data Obtained by GC

P16      Steven Degryze, Ivan Langhans and Martina Vandebroek: Tolerance Intervals in Regression

P17      Bozena Lukasiak, Simeone Zomer, Richard G Brereton, Rita Faria, John C Duncan: Pattern Recognition for the Analysis of Polymeric Materials

P18      Christian Maier, C. Jordan, M. Harasek, K. Varmuza: Predicting the Pressure Drop of Cyclones by a Combined Application of Computational Fluid Dynamics and Chemometric Methods

P19      László Nemes and A.M. Keszler: Gas-phase Optical Breakdown Emission Spectroscopy

P20      J. Pazourek, M. Farková, M. Spanilá, D. Gajdošová, J. Havel: Artificial Neural Network and Kohonen Classification for Data Mining of Wine Analysis

P21      Robert Piętka, M. Sajewicz, G. Drabik, T. Kowalska, B. Walczak A Study of the Role of pH in the Oscillatory Changes of the Chromatographic Retention Parameter with the Selected Profens

P22      Robert Piętka, M. Sajewicz, G. Drabik, T. Kowalska: On Gelating Properties of the Profens as a Precondition of their Oscillatory Transenantiomerization

P23      X. Capron, B. Walczak, O. E. de Noord, Raf Put, D. L. Massart: An Information Complexity Criterion for Estimation of Optimum Complexity of Bilinear Regression Models

P24      S. Caetano, Raf Put, Y. Vander Heyden: Modelling the Quality of an Enantiomeric Separation based on Molecular Descriptors

P25      F. Eszes, Róbert Rajkó, G. Szabó Determination of Slope Index by Traditional Least Sum of Squares and Robust Regression Methods

P26      Tamás Körtvélyesi, Róbert Rajkó, István Pálinkó, and Miklós Görgényi: Theoretical Characterization of GC Stationary Phases on the Basis of Molecular Interactions between the Solution and the Solute

P27      Tamás Körtvélyesi, Gyula Dömötör, Róbert Rajkó and László Stachó: Refinement of Small Molecules Docking/Mapping on Biomolecules

P28      Biljana Škrbić and Antonije Onjia: Prediction of Programmed-Temperature Retention Index Data of Polycyclic Aromatic Hydrocarbons in the So-called Lee’s Scale by Artificial Neural Network and Multiple Linear Regression

P29      Biljana Škrbić, Nataša Đurišić-Mladenović: Principal Component Analysis of Organochlorine Pollutants and Soil Characteristics

P30      Judit Szilák: Process Analysis Gage Repeatability and Reproducibility: Evaluation of Analytical Methods with Reflections to the Compendial Requirements

P31      Kurt Varmuza, E. Padouvas, H. Rotter, A. Friedl: Modeling Heating Values of Biomass Fuels by their Elemental Compositions

P32      C. Engrand, J. Kissel, F. R. Krueger, P. Martin, J. Silén, L. Thirkell, R. Thomas, Kurt Varmuza: Classification of Silicates - Contained in Micro Meteorites and Comet Dust Particles - using Laboratory TOF-SIMS Data

P33      A. Krawczuk, Adam Voelkel: Chemometrical Analysis of Topological Parameters used in QSAR

P34      Adam Voelkel, Beata Strzemiecka: Principal Component Analysis and Inverse Gas Chromatography in Characterization of Fillers used in Abrasive Articles.

P35      Zsolt Gulyás, Péter Kormos, Ákos Papp and Ferenc Darvas: A Novel, Rapid Diverse Selection Algorithm Applying Nearest Neighbor Approach

P36      Ákos Papp, László Molnár, György M. Keserű, Zsolt Lőrincz, Géza Ambrus-Aikelin, Zsolt Gulyás and Ferenc Darvas: Prediction of Human Cytotoxicity Using Neural Network in Combination with Atomic Fragmental Descriptors

P37      Orsolya Farkas, Igor G. Zenkevich, Forrest Stout, John H. Kalivas and Károly Héberger: Prediction of Gas Chromatographic Retention Indices for Fatty Acid Methyl Esters. Comparison of Variable Selection Methods

P38      Orsolya Farkas, Károly Héberger: Classification of Antidepressants Based on their hERG Activity

P39      Róbert Rajkó, Krisztina István, Gábor Keresztury: Another look at the Self-Modeling Curve Resolution (SMCR).