CIC energiGUNE, the Basque research center of reference in electrochemical energy storage, thermal energy storage and conversion and hydrogen technologies, has completed the development of the FullProfAPP program, which will allow a "giant step" to facilitate new scientific discoveries in the field of crystalline materials thanks to its ability to process large amounts of powder diffraction data (diffractograms) generated from operando and high-throughput experiments, and accelerate their analysis. The tool has already been made freely available to the scientific community and is available for download on the CIC energiGUNE website, on the BIG-MAP APP store and on the FullProf program page.

"We have successfully managed to develop a computer program capable of automatically analyzing several dozen to hundreds of powder diffraction patterns generated in the experimental steps," said Montse Casas Cabanas, Scientific Coordinator of the Electrochemical Storage Area at CIC energiGUNE. "Taking into account that until now the traditional method of analysis was diffractogram to diffractogram, we can say that the search for new scientific discoveries takes a giant step forward in this field".

To facilitate the use and in-depth knowledge of the new tool, a presentation and training day is scheduled for October 2-6 at the next ILL diffraction data processing school in Grenoble (France). CIC energiGUNE will also organize a training workshop on this software at its headquarters in Vitoria-Gasteiz in January 2024, within the framework of the DESTINY program.

The development of FullProfAPP is part of part of a stakeholder initiative of the European BIG-MAP project, led by Professor Tejs Vegge of the DTU (Technical University of Denmark), in which, in addition to CIC energiGUNE, the Institut Laue Langevin de Grenoble (ILL), the Institute of Materials Science of Barcelona (ICMAB-CSIC), and the ALBA Synchrotron of Barcelona have participated. This work is also included in the European large-scale battery research initiative BATTERY 2030+, a field in which it has been initially developed but which does not limit its foreseeable expansion to other scientific fields.

The objective of the FullProfAPP project, whose work was officially concluded on June 30, was to develop an automated Rietveld analysis tool, applicable to X-ray and neutron powder diffraction patterns of crystalline materials, enabling high-throughput quantitative structural and phase analysis by processing hundreds of patterns in batches. For this purpose, the tool has been based on the current version of FullProf, a well-known program for Rietveld analysis of powder diffraction data developed by Dr. Juan Rodríguez-Carvajal, which includes new routines and highly automated protocols for data processing.

CIC energiGUNE has taken an active part in the development of the program scripts and in the implementation of the graphic interface, thanks to the experience acquired in the previous development of the FAULTS refinement program -a tool used to refine X-ray powder diffraction (XRD) and neutron powder diffraction (NPD) patterns of systems with defects-, included in the FullProf Suite software package.

Regarding its impact on the specific field of batteries -origin of this project through its link with BIG-MAP-, Montse Casas-Cabanas has highlighted the enormous advantage that it is going to bring in terms of time and costs for any research project. "Experimentation, which is fundamental for scientific progress, will now have a very helpful tool that is also universally, quickly and easily accessible," she concluded.