Programme
Sunday evening, Sept. 08, 2019
16:00 - 18:00 Registration
18:00 - 20:00 Get-together party
Monday morning, Sept. 09, 2019
08:00 - 08:50 Registration
08:50 - 09:00 Opening, technical information
Variable selection, allocation, classification, QSAR, cross-validation
09:00 - 09:30 L01 Olav M. Kvalheim: What is (are) the best measure(s) of variable importance for interpretation and variable selection in multivariate regression models?
09:30 - 10:00 L02 Gergely Tóth: Optimalization of R2 and related quantities by allocation
10:00 - 10:30 L03 Pravin Ambure, Agnieszka Gajewicz, M Natalia DS Cordiero and Kunal Roy: QSAR model development from small data sets: A new workflow with integration of data curation, double cross-validation and consensus prediction tools
10:30 - 11:00 Coffee Break
Ranking, multivariate calibration, pattern identification in spectra
11:00 - 11:30 L04 Roberto Todeschini, F. Grisoni and D. Ballabio: Deep Ranking Analysis by Power Eigenvectors (DRAPE): a wizard for ranking and multi-criteria decision making
11:30 - 12:00 L05 Yulia Monakhova, B. Diehl: Transfer of multivariate regression models based on 1D and 2D spectra between high-resolution NMR instruments: application to lecithin and heparin
12:00 - 13:30 Lunch Break
Monday afternoon, Sept. 09, 2019
Data evaluation in chromatography, applications, metabolomics
13:30 - 14:00 L06 Adam Voelkel, B. Strzemiecka, M. Sandomierski: Chemometric support in physicochemical evaluation of industrial materials
14:00 - 14:30 L07 Lucyna Konieczna, Anna Krawczyńska, Tomasz Bączek: Assessment of amino acids’ variability in plasma, cerebrospinal fluid and exhaled breath condensates in pediatric leukemia patients
14:30 - 15:30 Poster session
15:00 - 15:30 Coffee Break
15:30 - 17:00 Visit to Cumania Museum
17:00 - 18:00 Dinner
18:00 - 21:00 Free time (Thermal bath)
Tuesday morning, Sept. 10, 2019
Machine learning for spectra, prediction, QSAR, metabolomics
09:00-09:30 L08 Thomas Bocklitz: Chemometrics and machine learning for analysis of Raman-related data
09:30-10:00 L09 Knut Baumann, V. Schlenker, A. Ter Laak, N. Heinrich: Incorporating left-censored bioactivity data in predictive regression models
10:00-10:30 L10 Age Smilde, Thomas Hankemeier: Numerical Representations of Metabolic Systems
10:30 - 11:00 Coffee Break
Probability theory, preference maps
11:00-11:30 L11 Richard Brereton: The use and misuse of p values and related concepts
11:30-12:00 L12 János Abonyi: Non-negative matrix factorization on preference maps
12:00 - 13:30 Lunch Break
Tuesday afternoon, Sept. 10, 2019
Drug design, bilinear modeling, multiblock data
13:30-14:00 L13 Liadys Mora Lagares, Nikola Minovski, Viktor Drgan, Marjan Tušar, Marjana Novič: PgP transport activity - in connection to the efflux of toxicants or drugs
14:00-14:30 L14 Valeria Fonseca Diaz, W. Saeys: Robustness control in bilinear modeling based on maximum correntropy
14:30-15:00 L15 E. T. Bayat, K. Baumann, Bahram Hemmateenejad: Improved rank estimation using randomization and dependency
15:00 - 15:30 Coffee Break
15:30 - 16:30 Poster session
17:00 Excursion, Morgó Tcharda, Dinner & City mayor’s speech
Wednesday morning, Sept. 11, 2019
Hyperspectral chemical images, classification
09:00-09:30 L16 Cyril Ruckebusch: Towards easier and more reliable multivariate curve resolution of hyperspectral images
09:30-10:00 L17 Michał Daszykowski, L. Pieszczek: Spatial advantage of hyperspectral imaging and construction of rigorous classifiers
10:00-10:30 L18 Łukasz Pieszczek, M. Daszykowski: Determination of plastic particle size using discreet information hidden in NIR-HSI images
10:30 - 11:00 Coffee Break
11:00-11:30 L19 Ivana Stanimirova: Uncertainty SIMCA – a classification method that includes measurement uncertainty information
11:30-12:00 L20 Anastasiia Surkova, A. Bogomolov, A. Legin, D. Kirsanov: Calibration model transfer between optical multisensor systems and full-scale spectrometers
12:00 - 13:30 Lunch Break
Wednesday afternoon, Sept. 11, 2019
Data processing, rank estimation, classification
13:30-14:00 L21 C. Guillou and L. Guillou: Data processing of spectra of RAMAN portable handheld devices
14:00-14:30 L22 L. D. Koren, L. Lőrincz, Sándor Kovács, G. Kun-Farkas, B. Vecseriné Hegyes, L. Sipos: Comparison of classifiers for commercial beers and identifying patterns
14:30-15:00 L23 Mi-hyun Kim, H. Kim, S. Lee, S. Ahn, S. Kumar: 3D-Chemocentric target deconvolution of unprecedented drug scaffolds
15:00 - 15:30 Coffee Break
15:30 - 16:30 Poster session
19:00 Conference Dinner (Distribution of the Best Poster Award)
Thursday morning, Sept. 12, 2019
Drug design, data fusion, consensus modeling, classification
09:30-10:00 L24 Torbjörn Lundstedt: To be announced
10:00-10:30 L25 János Elek, E. Markovics, Zs. Komka M. Szász: Evaluation and understanding of near infrared spectra in sports diagnostic examinations
10:30 - 11:00 Coffee Break
11:00-11:30 L26 Dávid Bajusz, A. Rácz, K. Héberger: Data Fusion Methods as Consensus Scores for Ensemble Docking
11:30-12:00 L27 A. Rácz, D. Bajusz, Károly Héberger: Comparison of performance parameters for machine learning classifiers
12:00 - 13:30 Lunch Break
14:00 - Departure