Conferentia Chemometrica 2017
September 03-06, 2017, Gyögyös-Farkasmály


Sunday evening, Sept. 03, 2017

16:00 - 18:00 Registration

18:00 - 20:00 Get-together party

Monday morning, Sept. 04, 2017

08:00 - 08:50 Registration

08:50 - 09:00 Opening, technical information

Pseudorank determination, resampling, external validation Monte Carlo cross-validation, QSAR

09:00 - 09:30 L01 Olav M. Kvalheim, R. Arneberg, B. Grung, T. Rajalahti: Determination of optimum number of components in partial least squares regression

09:30 - 10:00 L02 Michal Daszykowsk: Monte Carlo validation of classification/discrimination models

10:00 - 10:30 L03 Kunal Roy: Towards more precise predictions for external set compounds from multiple QSAR models

10:30 - 11:00 Coffee Break

Virtual screening, fingerprints, distance measures, ranking, similarity of molecules, data fusion

11:00 - 11:30 L04 Roberto Todeschini, D. Ballabio, V. Consonni and F. Grisoni: Chemometrics and ligand-based virtual screening: a new approach

11:30 - 12:00 L05 John H. Kalivas, B. Brownfield, I. Unobe: Reducing ambiguity in outlier detection, classification, and forensics image analysis with data fusion

12:00 - 12:30 L06 L. Sipos, J. Popp, Sándor Kovács: Novel ranking distance measure, combining Cayley and Spearman's Footrule metrics

12:30 - 13:30 Lunch Break

Monday afternoon, Sept. 04, 2017

Data evaluation in chromatography, applications, quality control

13:30 - 14:00 L07 Adam Voelkel, K. Adamska, M. Pietrzyñska, B. Strzemiecka: Solubility Parameters in Chromatography

14:00 - 14:30 L08 Beata Strzemiecka, M. Kasperkowiak, M. Sando-mierski, A. Voelkel: Chemometric evaluation of physicochemical characteristic of mesoporous materials

14:30 - 15:00 L09 Kristóf Péterffy, Gergely Talyigás E. Manek, F. Darvas: Quality control of lavender essential oils by principal component analysis

15:00 - 15:30 Coffee Break

Hyperspectral chemical images, quality control, industrial chemometrics, NIR

15:30 - 16:00 L10 Junli Xu, D. W Sun and A. A. Gowen: Combined imaging and chemometric method for correction of striping noise in hyperspectral chemical images of biomaterials

16:00 - 16:30 L11 Gyula Dörgő, J. Abonyi: Multi-temporal pattern based fault classification

16:30 - 17:00 L12 Emilinao Genorini: Near infrared spectroscopy for monitoring granulation and blending in solid dosage form

17:00 - 18:00 Poster session

18:00 - 20:00 Dinner, Wine tasting

Tuesday morning, Sept. 05, 2017

Chromatography, retention prediction, column selection, separation selectivity, QSRR

09:00 - 09:30 L13 Paul R. Haddad, S. H. Park, M. Taraji, Y. Wen, M. Talebi, R. Amos, R. Szucs, C. A. Pohl, J. W. Dolan: Prediction of chromatographic retention times based only on chemical structures of analytes

09:30 - 10:00 L14 F. Andriæ, Károly Héberger: Non-parametric evaluation of separation selectivity for liquid chromatographic columns

10:00 - 10:30 L15 Łukasz Kubik, R. Kaliszan, P. Wiczling: Determination of Quantitative Structure - Retention Relation-ships with Bayesian Statistics

10:30 - 11:00 Coffee Break

Novel Algorithms, interpretation

11:00 - 11:30 L16 Ivana Stanimirova-Daszykowska, A. Woznica: A modified weighted mixture model for the interpretation of compositional data

11:30 - 12:00 L17 József Simon, A. Felinger: Alteration Analysis: An alternative to two-dimensional correlation analysis

12:00 - 12:30 L18 Igor G. Zenkevich: Features of averaging arguments in chemical relationships: Additional standards for chromatographic quantification

12:30 - 13:30 Lunch Break

Tuesday afternoon, Sept. 05, 2017

Modeling, drug design, data processing, applications

13:30 - 14:00 L19 T. Tibaut, V. Drgan, D. Turk, Marjana Noviè: Antibacterial drug design - inhibition of peptidoglycan metabolising enzymes

14:00 - 14:30 L20 Dimitrii Kirsanov: Chemometrics for electronic tongue data processing

14:30 - 15:00 L21 Federico Marini: Local regression and classification: oldtimers and new-comers

15:00 - 15:30 Coffee Break

Non-linear effects, multivariate curve resolution, spectra reconstruction

15:30 - 16:00 L22 Bahram Hemmateenejad, K. Baumann: Screening for linearly and nonlinearly correlated variables in cheminformatics modeling

16:00 - 16:30 L23 Robert Rajkˇ: Practical and theoretical limitations of soft modelling

16:30 - 17:00 L24 Shuxia Guo, T. Bocklitz, J. Popp: Spectral reconstruction for shifted-excitation Raman difference spectroscopy

17:00 - 18:00 Poster session

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

Wednesday morning, Sept. 06, 2017

Workshop of the Chemometrics and Chemoinformatics Working Group of the Hungarian Academy of Sciences:
Basic chemometrics and tutorial session
Invited Guests: Richard Brereton, Torbjörn Lundstedt and Alisa Rudnitskaya

09:00 - 09:30 L25 U. Alehagen, P. Johansson, J. Aaseth, J. Alexander, M. Björnstedt, A. Rosén, C. Post, J. Trygg, K. Lundstedt-Enkel, S. Rännar, K. Bennett, I. Surowiec, Torbjörn Lundstedt: Multivariate design in clinical studies: Metabolic effects in human plasma after 18 months intervention with Selenomethionine and coenzyme Q10 combined

09:30 - 10:00 L26 Gergely Tóth, S. Amari Amir: Seriation, the method out of chemist's mind

10:00 - 10:30 L27 I. Batista, Alisa Rudnitskaya, A. Almeida, S.M. Rocha: ANOVA and simultaneous component analysis to the microbial metabolomics

10:30 - 11:00 Coffee Break

11:00 - 11:30 L28 Richard G. Brereton: Partial least squares discriminant analysis for chemometrics and metabolomics: how scores, loadings, and weights differ according to the algorithm

11:30 - 12:00 L29 Zsolt I. Németh, R. Rákosa: Detectability of concentration-dependent factors by application of PCA: Indicator MCD to the determination of important principal components and a post correction for transformation of principal components to factors

12:00 - 12:30 L30 János Elek, J. Török: Finding the optimal number of PLS components in quantitative NIR analysis

12:30 - 13:30 Lunch Break

13:30 - Departure