Conferentia Chemometrica 2019
September 08-12, 2019, Karcag


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