Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 26th Nov 2022, 02:42:21pm CET

Session Overview
MS-95: Advanced methods for analysis of XAFS and crystallographic data
Saturday, 21/Aug/2021:
10:20am - 12:45pm

Session Chair: Marco Giorgetti
Session Chair: Paula Macarena Abdala
Location: 223-4

60 2nd floor

Invited: Paola D'angelo (Italy) Rocco Caliandro (Italy)

Session Abstract

Data analysis of both XAFS spectra and crystallographic data is the bottleneck to retrieving the relevant structural information of the molecular system under investigation. This fact has become more critical recently since the rapidly growing number of in situ or operando data acquisition to monitoring dynamic chemical systems and chemical reactions, such as batteries or in catalysis. The considerable amount of data usually produced is calling for a suitable strategy for their treatment in a reliable way and within reasonable time frame. This MS focuses on advanced and efficient methods to extract as much information as possible in XAFS and crystallographic data. Not only chemometric tools will be emphasized but also application in molecular systems of spectroscopic and scattering techniques to disclose reaction mechanism.

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10:20am - 10:25am

Introduction to session

Marco Giorgetti, Paula Macarena Abdala

10:25am - 10:55am

Multivariate analysis of X-ray diffraction and XAFS data

Rocco Caliandro1, Annamaria Mazzone1, Benny Danilo Belviso1, Pietro Guccione2, Marco Milanesio3, Luca Palin3, Mattia Lopresti3

1Institute of Crystallography, CNR, via Amendola 122/o, 70126, Italy; 2Dipartimento di Ingegneria Elettrica e dell'Informazione, Politecnico di Bari, via Orabona 4, Bari, 70125, Italy; 3Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, Alessandria, 15121, Italy

10:55am - 11:25am

Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy

Paola D'Angelo

University of Rome La Sapienza, Rome, Italy

11:25am - 11:45am

Analysis of XANES spectra for tektites using machine learning algorithms

Alexander Guda1, Sergey Guda1, Andrea Martini2, Antonina Kravtsova1, Liubov Guda1, Alexander Algasov1, Alexander Soldatov1

1The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia; 2Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, 10125 Torino, Italy

11:45am - 12:05pm

Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO4 case

Inga Pudza, Alexei Kuzmin

Institute of Solid State Physics, University of Latvia, Riga, Latvia

12:05pm - 12:25pm

Novel advanced methods in XAS – XERT and Hybrid Techniques

Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

Oleg Usoltsev1, Aram Bugaev1,2, Alina Skorynina1, Sergey Guda1, Alexander Guda1, Alexander Soldatov1

1The Smart Materials Research Institute of Southern Federal University; 2Federal State Budgetary Institution of Science "Federal Research Centre The Southern Scientific Centre of The Russian Academy of Sciences"

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