Conferentia Chemometrica 2023
An international conference on chemometrics and cheminformatics
September 10-13, 2023, Sopron, Hungary


Conferentia Chemometrica 2023

Sunday evening, Sept. 10, 2023

16:00 - 19:00 Registration

19:00 - 21:00 Dinner and get-together party

Monday morning, Sept. 11, 2023

08:30 - 09:20 Registration

09:20 - 09:30 Opening, technical information

Latent variable regression, Seriation, Consensus modeling

09:30 - 10:00 L01 Olav M. Kvalheim, Warren S. Vidar, Tim U.H. Baumeister, Roger G. Linington and Nadja B. Cech: Confounding in model interpretation when using latent variable regression methods to make inferences

10:00 - 10:30 L02 Gergely Tóth and Rita Lasfar: Patch seriation to visualize data and model parameters

10:30 - 11:00 L03 Igor Tetko: Automatic detection of outlying compounds in the OCHEM platform using consensus modelling

11:00 - 11:30 Coffee Break

Ranking, multicriteria (multiobject) optimization, sum of ranking differences (SRD)

11:30 - 12:00 L04 Tomass Andersons, M. Sawall, K. Neymeyr: Multivariate curve resolution with rank deficiency

12:00 - 12:30 L05 Sándor Kovács, Attila Gere, Károly Héberger: Tailoring MultiCriteria Decision Making methods optimally for individual data sets

12:30 - 13:00 L06 Filip Andrić: Multiobjective optimization of effect directed planar chromatography as a tool for fast screening of polypotent natural products

13:00 - 14:00 Lunch Break

Monday afternoon, Sept. 11, 2023

Data evaluation in chromatography, applications, metabolomics, chemical imaging

14:00 - 14:30 L07 Tomasz Bączek: Changes of fatty acids’ levels in inflammatory bowel diseases in view of the samples collected within the Integrative Human Microbiome Project

14:30 - 15:00 L08 Attila Farkas, Á. Kopasz, T. Jámbor, E. Varga, B. Nagy: Near-infrared and Raman chemical imaging for prediction of immediate dissolution of acetylsalicylic acid tablets

15:00 - 15:30 L09 Anita Rácz: TBA

15:30 - 16:00 Coffee Break

16:00 - 16:30 L10 Richard G. Brereton: Features of Hotelling's T2 on simulated and metbolomics data: A tutorial

16:30 - 17:00 L11 Balázs Vajna: Data science: chemometric techniques generating business value

17:00 - 18:00 Poster session

18:00 - 19:30 Dinner

19:30 - 21:00 Wine tasting

Tuesday morning, Sept. 12, 2023

Drug design, QSAR, consensus modeling

09:30-10:00 L12 K. I. Popov, J. Wellnitz, T. Maxfield, and Alexander Tropsha: Hit Discovery using Docking ENriched by GEnerative Modeling (HIDDEN GEM): A Novel Computational Tool for Accelerated Virtual Screening of Ultra-large Chemical Libraries

10:00-10:30 L13 Agnieszka Wojtuch, Ewelina Jamrozik, Tomasz Danel, Sabina Podlewska: Explainability approaches in computer-aided drug design

10:30-11:00 L14 Vladimir Poroikov, Dmitry Druzhilovskiy, Nadezhda Biziukova, Oleg Gomazkov, Alexander Veselovsky, Alexander Dmitriev, Sergey Ivanov, Nikita Ionov, Dmitry Karasev, Anastassia Rudik, Polina Savosina, Boris Sobolev, Leonid Stolbov, Vladislav Sukhachev, Olga Tarasova, Dmitry Filimonov: Drug repurposing for COVID-19 therapy: in silico, in vitro, in vivo and in clinics

11:00 - 11:30 Coffee Break

Green chemistry, applications, multivariate data analysis

11:30-12:00 L15 Mikhail Saveliev, Vitaly Panchuk, Dmitry Kirsanov: The role of chemometrics in making analytical chemistry green

12:00-12:30 L16 Bjørn Grung: Characterizing solvent composition in a CO2 capture plant using multivariate data analysis of online sensors and spectroscopic data

12:30-13:00 L17 Ivana Stanimirova and P.K. Hopke: A strategy for source apportionment analysis

13:00 - 14:00 Lunch Break

Tuesday afternoon, Sept. 12, 2023

Chemometric modeling, statistical process control, hyperspectral chemical images, one class classification

14:00-14:30 L18 Michal Daszykowski, L. Pieszczek, I. Stanimirova, S. Krzebietke, H. Czarnik-Matusewicz: Chemometric modelling of vital soil parameters

14:30-15:00 L19 Máté Csontos, János Elek: Needle in a haystack–NIR method development for quantifying novel foods and additives in rodent diet

15:00-15:30 L20 Lukasz Pieszczek, Michal Daszykowski: Combining hyperspectral non-homogeneity measures and a one-class classification concept

15:30 - 16:00 Coffee Break

16:00-16:30 L21 Jakob Shimshoni: Near-Infrared Spectroscopy coupled with multivariate models to predict secondary metabolite and botrytis in cannabis and basil

16:30 - 18:00 Poster session

19:00 - 21:00 Banquet (Best Poster Award)

Wednesday morning, Sept. 13, 2023

QSAR, QSPR, nanotoxicity, SIMCA

09:30-10:00 L23 Kabiruddin Khan, Agnieszka Gajewicz-Skretna: The path of computational methods in assessing nano-ecotoxicity: retrospective, current status, and future perspectives

10:00-10:30 L24 Mihai V. Putz: Balancing between antifragility and black swans in QSAR

10:30-11:00 L25 Alexey L. Pomerantsev, O. Ye. Rodionova: Mutter SIMCA und ihre Kinder [Mother SIMCA and her children]

11:00 - 11:30 Coffee Break

11:30-12:00 L26 János Abonyi: Graph analysis based statistical process control

12:00-12:30 L27 Jos Hageman, Carla Araya‑Cloutier, Sylvia Kalli and Jean‑Paul Vincken: Validating QSAR models: an anti-MRSA case study

12:30-13:00 L28 Károly Héberger: The way it was: Personal, idiosyncratic reminiscences of past and present scientific achievements

13:00 - 14:00 Lunch

14:00 - Departure