XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
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: 1st Nov 2024, 12:26:55am CET
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Session Overview |
Session | ||
MS-95: Advanced methods for analysis of XAFS and crystallographic data
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. | ||
Introduction | ||
Presentations | ||
10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Multivariate analysis of X-ray diffraction and XAFS data 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 11:25am - 11:45am
Analysis of XANES spectra for tektites using machine learning algorithms 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 Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts 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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