Related papers: XrdML, a new way to store (and exchange) X-ray pow…
A new procedure aiming at folding a powder diffraction 2-D into a 1-D scan is presented. The technique consists of three steps: tracking the beam centre by means of a Simulated Annealing (SA) of the diffraction rings along the same axis,…
We present xDGDL, an approach towards a concise but comprehensive Datagrid description language. Our framework is based on the portable XML language and allows to store syntactical and semantical information together with arbitrary files.…
Within research institutions like CERN (European Organization for Nuclear Research) there are often disparate databases (different in format, type and structure) that users need to access in a domain-specific manner. Users may want to…
The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…
PCrystalX-Web is a web application developed to be easy and fast to use. The purpose of the software is that researchers from any area are able to use two methods to analyze an X-ray diffraction pattern more straightforwardly. With the full…
High-throughput powder X-ray diffraction (XRD) simulations are a key prerequisite for generating large datasets used in the development of machine-learning models for XRD-based materials analysis. However, the widely used pymatgen powder…
Despite the huge advancement in knowledge discovery and data mining techniques, the X-ray diffraction (XRD) analysis process has mostly remained untouched and still involves manual investigation, comparison, and verification. Due to the…
A filter based on the Hankel Lanczos Singular Value Decomposition (HLSVD) technique is presented and applied for the first time to X-ray diffraction (XRD) data. Synthetic and real powder XRD intensity profiles of nanocrystals are used to…
The X-ray diffractometer in the laboratory is a crucial instrument for analyzing materials in science. It can be used on almost any crystal material, and if the machine parameters are appropriately controlled, it can offer a lot of…
Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffraction (XRD) data are helpful in a crystal structure search…
Recently, diffusion models have excelled in image generation tasks and have also been applied to neural language processing (NLP) for controllable text generation. However, the application of diffusion models in a cross-lingual setting is…
Analyzing large X-ray diffraction (XRD) datasets is a key step in high-throughput mapping of the compositional phase diagrams of combinatorial materials libraries. Optimizing and automating this task can help accelerate the process of…
X-ray spectroscopy is a powerful technique for the analysis of the energy distribution of X-rays from astrophysical sources. It allows for the study of the properties, composition, and physical processes taking place at the site of…
In this paper, we present our vision of differentiable ML pipelines called DiffML to automate the construction of ML pipelines in an end-to-end fashion. The idea is that DiffML allows to jointly train not just the ML model itself but also…
A new procedure aiming at disentangling the instrumental profile broadening and the relevant X-ray powder diffraction (XRPD) profile shape is presented. The technique consists of three steps: denoising by means of wavelet transforms,…
Data warehousing and OLAP applications must nowadays handle complex data that are not only numerical or symbolic. The XML language is well-suited to logically and physically represent complex data. However, its usage induces new theoretical…
The in situ synchrotron high-energy X-ray powder diffraction (XRD) technique is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices (e.g., battery materials) or in complex sample…
X-ray resonant magnetic reflectivity (XRMR) is a powerful method to determine the optical, structural and magnetic depth profiles of a variety of thin films. Here, we investigate samples of different complexity all measured at the Pt L$_3$…
The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern…
The Web of Data encourages organizations and companies to publish their data according to the Linked Data practices and offer SPARQL endpoints. On the other hand, the dominant standard for information exchange is XML. The SPARQL2XQuery…