Programme
You can download the full program here.
Lecture and poster abstracts are available here.
Monday morning, Sept. 14, 2015
08:00–09:20 Registration
09:20–09:30 Opening, technical information
Multivariate Data analysis, Classification
09:30–10:00 L01 Richard G. Brereton: Chemometrics: Fads and Fallacies
10:00–10:30 L02 Knut Baumann, M. Mathea, W. Klingspohn: The Applicability Domain for Classification Models
10:30–11:00 L03 Irene Hoffmann, P. Filzmoser, S. Servels: Sparse and Robust Partial Least Squares for Binary Classification
11:00–11:30 Coffee Break
Multivariate Data analysis, Classification, Novel Algorithms
11:30–12:00 L04 Roberto Todeschini, D. Ballabio, M. Cassotti, V. Consonni: N3 and BNN: Two New Similarity Based Classification Methods. An Extended Comparison with Other Classifiers
Multivariate Calibration, Ranking, Novel Algorithms
12:00–12:30 L05 John H. Kalivas, A. Tencate: Fusion of Multiple Measures of Calibration Model Quality to Rank models Based on Multiple Tuning Parameters
12:30–13:00 L06 Róbert Rajkó, H. Abdollahi, S. Beyramysoltan, N. Omidikia: Definition, Description and Comparison of Data-based and Profile-based Uniqueness for Bilinear Chemical Measurements
13:00–14:00 Lunch Break
Monday afternoon, Sept. 14, 2015
Partial Least Squares Regression, Theory, -Omics Applications
14:00–14:30 L07 Olav M. Kvalheim: Predictive and Orthogonal Variation in Latent Variable Regression and Implications for the Concept of Model Quality and Model Reduction
14:30–15:00 L08 Bjørn Grung , A. L. Hansen: Multivariate Investigation of the Effect of Nutrient Supplements on Norwegian Adolescents
15:00–15:30 L09 Torbjörn Lundstedt, H. Shanker Sharma, T. Moritz, F. Troell, K. Bennett, K. Lundstedt-Enkel, and Johan Trygg: Endogenous Metabolic Profiling as a Fundament in Personalized Theranostics
15:30–16:00 Coffee Break
Multivariate Selectivity, Calibration
16:00–16:30 L10 Z. Dorkó, T. Verbić, George Horvai: Selectivity in (Analytical) Chemistry
QSAR, QSRR, Novel Algorithms, applications
16:30–17:00 L11 Marcia M. C. Ferreira: LQTA-QSAR: a new 4D-QSAR Methodology
17:00–18:00 Poster session
18:00–20:00 Dinner, Wine tasting
Tuesday morning, Sept. 15, 2015
QSAR, QSRR, Novel Algorithms, Chromatographic Applications
09:30–10:00 L12 Tomasz Bączek, M. Belka, Sz. Ulenberg: Chemometric Analysis on Metabolic Stability of Drugs
10:00–10:30 L13 Łukasz Kubik, P. Wiczling, M. J. Markuszewski, T. Bączek, E. Daghir-Wojtkowiak, R. Kaliszan: Quantitative Structure-Retention Relationships in Medicinal Chemistry and Laboratory Medicine
10:30–11:00 L14 Z. Okulus, Adam Voelkel: Chemometric Implications to Inverse Gas Chromatography
11:00–11:30 Coffee Break
QSAR, Novel Algorithms (cont.)
11:30–12:00 L15 Uko Maran, S. Sild, V. Ruusmann, G. Piir, A. T. García-Sosa, K. Takkis, M. Oja, E. Laigna, P. Ahte, I. Kahn, A. Lomaka: QsarDB: Solution for Efficient Organization and Use of QSAR Models
12:00–12:30 L16 Stefano Cassani, A. Sangion, E. Papa, P. Gramatica: Screening and Prioritization of Chemicals for REACH: modeling of Persistence, Bioaccumulation and Toxicity by the PBT Index
12:30–13:00 L17 Mia Hubert, P. J. Rousseeuw, P. Segaert: Functional Outlier Detection for Image Data
13:00–14:00 Lunch Break
Tuesday afternoon, Sept. 15, 2015
Miscellaneous Applications
14:00–14:30 L18 Kurt Varmuza, P. Filzmoser, M. Hilchenbach, I. Hoffmann, J. Silén: A Breeze of Chemometrics for Evaluation of Mass Spectra - Measured at Comet Dust Particles (On-board of Rosetta) and at Meteorite Samples
14:30–15:00 L19 Igor G. Zenkevich: Mathematic Transformations of Recurrent Relations for Chemical Variables of Different Type’s Homologues
15:00–15:30 L20 Bruno Debus, D. Kirsanov, I. Yaroshenko, A. Sidorova, A. Piven, A. Legin: Quantitative Analysis of Urinary Creatinine with Common Electronic devices and PLS Regression
15:30–16:00 Coffee Break
Multivariate Curve Resolution
16:00–16:30 L21 Vipavee Trivittayasil, T. Shoji, H. Kameya, M. Tsuta, M. Kokawa, J. Sugiyama: Estimation of Polyphenol and Procyanidins in Peach using Fluorescence Fingerprint
16:30–17:00 L22 F. B. Lavoie, N. Braidy, Ryan Gosselin: LogLikelyhood Multivariate Curve Resolution for Low-Count Spectral Image Analysis
17:00–18:00 Poster session
19:00– Conference Dinner (Distribution of the Best Poster Award)
Wednesday morning, Sept. 16, 2015
Session of the Chemometrics and Chemoinformatics Working Group of the Hungarian Academy of Sciences
10:00–10:30 L23 Dávid Bajusz, A. Rácz, K. Héberger: Revival of an Old Debate: Cross- vs. external validation in QSAR modeling
10:30–11:00 L24 János Elek, A. Simon, J. Török, A. Csontos, Cs. Ballai: Quantitative Application of Mid-Range Infrared Spectros-copy and Method Validation in GLP Environment
11:00–11:30 Coffee Break
11:30–12:00 L25 Gergely Tóth and G. Papp: Tuning of R2 by Test-training Allocation and a Grid Method for Splitting
12:00–12:30 L26 J. Simon, A. Felinger: Correlation on 3D data – Alteration Analysis
12:30–13:00 L27 Zsolt I. Németh, R. Rákosa, Z. Herke: Revealing Factor Effects on NIR Spectra of Alcohol-water Mixtures by Principal Component Analysis
13:00–14:00 Lunch
14:00– Departure