A series of online workshops

A series of online workshops

On October 26-31, a series of workshops on Practical aspects of spectral data analysis powered by machine learning algorithms will be held.


The workshops will be held on MS Teams platform. Please contact Alexander Guda or Aram Bugaev for more details.

Monday 26.10

Tuesday 27.10

Wednesday 28.10

Thursday 29.10

Friday 30.10




12:00 – 15:00


Aram Bugaev


“Rietveld Refinement: From simple examples to parametric fitting of big datasets”

11:00 – 13:00

Joint KU Leuven - SFedU seminar "Rational design of Pd- and Ru-based catalysts"


11-00. General introduction on the activities of Prof. Dirk E. de Vos group

11-15. Niels Van Velthoven. S,O-Functionalized Metal-Organic Frameworks as Heterogeneous Single-Site Catalysts for the Oxidative Alkenylation of Arenes via C-H activation.

11-40. Kwinten Janssens. Olefins from Biobased Sugar Alcohols via Selective, Ru-mediated reaction in Catalytic Phosphonium Ionic Liquids.

12-05. Elizaveta Kozyr. Machine-learning based analysis of XAS spectra of Ru complexes.

12-25. Vera Butova. Synthesis of Pd-based MOFs and novel molecular complexes.




12:00 – 14:00


Lukas Lätsch, Christopher Gordon

(ETH, Zurich)


“NMR chemical shift as a descriptor for electronic structure and reactivity”

“NMR case studies: applied group theory and orbital analysis”




12:00 – 14:00


Andrea Martini

(University of Torino)


“Principal component analysis versus linear combination fit”




12:00 – 14:00


Sergey Guda


“Recent developments in PyfitIt”


14:00 – 17:00

Danil Pashkov


“Python for your research”.

Queries are welcome!

16:00 – 17:00

A. Bezrukov (KSTU)

“Microfluidics for research and educational purposes”

17:00 – 19:00


Sergey Guda


“Introduction to the machine learning”

15:00 – 17:00


Oleg Usoltsev,

Danil Pashkov


Work in Python.

“A guide to apply machine learning algorithm to a dataset of spectra”

15:00 – 17:00


Alexander Guda


“Finite difference and molecular orbital approaches for XANES calculations”

15:00 – 18:00


All together


“Brainstorm for your data and problems”

Queries are welcome!

Moscow time zone (UTC+3)