CIC energiGUNE completes the FullProfAPP software, which will revolutionise materials research thanks to its capacity to analyse large series of data

The new software tool, which has been developed in the framework of the European research project Battery Interface Genome – Materials Acceleration Platform (BIG-MAP) in collaboration with the Barcelona Institute of Materials Science (ICMAB-CSIC), the Institut Laue-Langevin (ILL) neutron reactor and the ALBA synchrotron, is already available to the scientific community through the CIC energiGUNE website, the ILL website and the BIG-MAP APP Store.

FullProfAPP arises from a need in the field of battery materials but is expected to expand rapidly to other scientific fields thanks to its ability to automate large-scale data processing in a field in which, until now, the work was done “diffractogram by diffractogram”.

CIC energiGUNE, a leading Basque research centre in electrochemical energy storage, thermal energy storage and conversion and hydrogen technologies, has completed the development of the FullProfAPP software programme, which will take a “giant step” towards facilitating new scientific discoveries in the field of crystalline materials thanks to its capacity to process large amounts of powder diffraction data (diffractograms) from operating and high-performance experiments, and to speed up their analysis. The tool has already been made freely available to the scientific community and is available for download on the CIC energiGUNE website, in the BIG-MAP APP store and on the FullProf programme page.

“We have successfully developed a software that is capable of automatically loading and analysing several dozen to hundreds of powder diffraction patterns generated in the experimental phases,” said Montse Casas Cabanas, Scientific Coordinator of the Electrochemical Storage Area at CIC energiGUNE. “Considering that until now the traditional method of analysis was diffractogram to diffractogram, we can say that the search for new scientific discoveries is 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 planned from 2 to 6 October at the next ILL diffraction data processing school in Grenoble (France). CIC energiGUNE will also organise a training workshop on this software at its headquarters in Vitoria-Gasteiz in January 2024, within the framework of the DESTINY programme.

The development of FullProfAPP is part 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 FullProfAPP, whose work was officially concluded on 30 June, has revolved around the development of an automated Rietveld analysis tool, applicable to powder diffraction patterns of battery materials, with which high-throughput quantitative structural and phase analysis can be performed by processing hundreds of patterns in batches. For this purpose, the tool has been based on the current version of FullProf, a well-known programme for the 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 graphical interface, thanks to the experience acquired in the development of the FAULTS refinement program -a tool used to refine X-ray powder diffraction (XRD) and neutron powder diffraction (NPD) patterns of flawed systems-, included in the FullProf Suite software package.

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