TY - GEN A1 - Schoonjans, Tom A1 - Brunetti, A. A1 - Golosio, B. A1 - Sanchez del Rio, M. A1 - Solé, V. A. A1 - Ferrero, C. A1 - Vincze, L. T1 - xraylib 3.1.0 N2 - Quantitative estimate of elemental composition by spectroscopic and imaging techniques using X-ray fluorescence requires the availability of accurate data of X-ray interaction with matter. Although a wide number of computer codes and data sets are reported in literature, none of them is presented in the form of freely available library functions which can be easily included in software applications for X-ray fluorescence. This work presents a compilation of data sets from different published works and an xraylib interface in the form of callable functions. Although the target applications are on X-ray fluorescence, cross sections of interactions like photoionization, coherent scattering and Compton scattering, as well as form factors and anomalous scattering functions, are also available. xraylib provides access to some of the most respected databases of physical data in the field of x-rays. The core of xraylib is a library, written in ANSI C, containing over 40 functions to be used to retrieve data from these databases. This C library can be directly linked with any program written in C, C++ or Objective-C. Furthermore, the xraylib package contains bindings to several popular programming languages: Fortran 2003, Perl, Python, Java, IDL, Lua, Ruby, PHP and .NET, as well as a command-line utility which can be used as a pocket-calculator. Although not officially supported, xraylib has been reported to be useable from within Matlab and LabView. The source code is known to compile and run on the following platforms: Linux, Mac OS X, Solaris, FreeBSD and Windows. Development occurs on Github: http://github.com/tschoonj/xraylib Downloads are hosted by the X-ray Micro-spectroscopy and Imaging research group of Ghent University: http://lvserver.ugent.be/xraylib Version 3.1.0 release notes: - Database of commonly used radionuclides for X-ray sources added (new API: GetRadioNuclideDataByName, GetRadioNuclideDataByIndex, GetRadioNuclideDataList and FreeRadioNuclideData) - numpy Python bindings added, generated with Cython. Performance basically the same as the core C library. (suggested by Matt Newville) - docstring support added to Python bindings (suggested by Matt Newville) - Windows SDKs now have support for Python 3.4. - Windows 64-bit SDK now comes with IDL bindings - Confirmed support for LabView (thanks to Dariush Hampai!) - Universal Intel 32/64 bit Framework built for Mac OS X - Perl support for Debian/Ubuntu - Several bugfixes: thanks to those that reported them! KW - Quantitative estimation KW - Elemental composition KW - Spectroscopic techniques KW - Imaging techniques PY - 2014 U6 - https://doi.org/10.5281/zenodo.12378 PB - Zenodo CY - Geneva AN - OPUS4-51924 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Radnik, Jörg A1 - Chemello, Giovanni A1 - Knigge, Xenia A1 - Al-Sabbgh, Dominik A1 - Hodoroaba, Vasile-Dan T1 - XPS, HAXPES, XRD and SEM datasets of functionalized graphene nanoplateletes N2 - The datasets from (Hard Energy) X-ray photoelectron spectroscopy, X-ray diffraction and Scanning Electron Microsopy are related to the publication G. Chemello, X. Knigge, D. Ciornii, B.P. Reed, A.J. Pollard, C.A. Clifford, T. Howe, N. Vyas, V.-D. Hodoroaba, J. Radnik "Influence of the morphology on the functionalization of graphene nanoplatelets analyzed by comparative photoelectron spectroscopy with soft and hard X-rays" Advanced Materials Interfaces (2023), DOI: 10.1002/admi.202300116. KW - Graphene related 2D materials KW - X-ray photoelectron spectroscopy KW - Hard-energy X-ray photoelectron spectroscopy KW - Scanning electron microscopy KW - Powder X-ray diffraction PY - 2023 U6 - https://doi.org/10.5281/zenodo.7956497 PB - Zenodo CY - Geneva AN - OPUS4-57898 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schoonjans, Tom A1 - Vincze, L. A1 - Solé, V. A. A1 - Sanchez del Rio, M. A1 - Brondeel, P. A1 - Silversmit, G. A1 - Appel, K. A1 - Ferrero, C. T1 - XMI-MSIM 5.0 N2 - XMI-MSIM is an open source tool designed for predicting the spectral response of energy-dispersive X-ray fluorescence spectrometers using Monte-Carlo simulations. It comes with a fully functional graphical user interface in order to make it as user friendly as possible. Considerable effort has been taken to ensure easy installation on all major platforms. Development of this package was part of my PhD thesis. The algorithms were inspired by the work of my promotor Prof. Laszlo Vincze of Ghent University. Links to his and my own publications can be found in our manual. A manuscript has been published in Spectrochimica Acta Part B that covers the algorithms that power XMI-MSIM. Please include a reference to this publication in your own work if you decide to use XMI-MSIM for academic purposes. A second manuscript was published that covers our XMI-MSIM based quantification plug-in for PyMca. Soon information on using this plug-in will be added to the manual. XMI-MSIM is released under the terms of the GPLv3. Development occurs at Github: http://github.com/tschoonj/xmimsim Downloads are hosted by the X-ray Micro-spectroscopy and Imaging research group of Ghent University: http://lvserver.ugent.be/xmi-msim Version 5.0 release notes: Changes: 1. Custom detector response function: build a own plug-in containing your own detector response function and load it at run-time to override the builtin routines. Instructions can be found in the manual. 2. Escape peak improvements: new algorithm is used to calculate the escape peak ratios based on a combined brute-force and variance-reduction approach. Ensures high accuracy even at high incoming photon energies and thin detector crystals. Downside: it's slower… 3. Removed maximum convolution energy option. Was a bit confusing anyway. 4. Number of channels: moved from simulation controls into input-file 5. Radionuclide support added: Now you can select one or more commonly used radionuclide sources from the X-ray sources widget. 6. Advanced Compton scattering simulation: a new alternative implementation of the Compton scattering has been implemented based on the work of Fernandez and Scot (http://dx.doi.org/10.1016/j.nimb.2007.04.203), which takes into account unpopulated atomic orbitals. Provides an improved simulation of the Compton profile, as well as fluorescence contributions due to Compton effect (extremely low!), but slows the code down considerably. Advanced users only. Default: OFF 7. Plot spectra before convolution in results 8. Windows: new Inno Setup installers. Contains the headers and import libraries 9. Windows: compilers changed to GCC 4.8.1 (TDM-GCC) 10. Windows: rand_s used to generate seeds on 64-bit version (requires Vista or later) 11. Windows: new gtk runtime for the 64-bit version (see also https://github.com/tschoonj/GTK-for-Windows-Runtime-Environment-Installer) 12. Mac OS X: compilers changed to clang 5.1 (Xcode) and gfortran 4.9.1 (MacPorts) 13. Original input-files from our 2012 publication (http://dx.doi.org/10.1016/j.sab.2012.03.011) added to examples 14. Updater performs checksum verification after download 15. X-ray sources last used values stored in preferences.ini 16. xmimsimdata.h5 modified: even bigger now... Bugfixes: 1. Windows: support for usernames with unicode characters. Fixed using customized builds of HDF5. Thanks to Takashi Omori of Techno-X for the report! 2. Spectrum import from file fixes. Was never properly tested apparently Note: For those that compiled XMI-MSIM from source: you will need to regenerate the xmimsimdata.h5 file with xmimsim-db. Old versions of this file will not work with XMI-MSIM 5.0. KW - Spectral response KW - Energy-dispersive X-ray fluorescence spectrometers KW - Monte-Carlo simulations PY - 2014 U6 - https://doi.org/10.5281/zenodo.12381 PB - Zenodo CY - Geneva AN - OPUS4-51925 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schumacher, David A1 - Waske, Anja T1 - XCT data of metallic feedstock powder with pore size analysis N2 - X-Ray computed tomography (XCT) scan of 11 individual metallic powder particles, made of (Mn,Fe)2(P,Si) alloy. The data set consists of 4 single XCT scans which have been stitched together [3] after reconstruction. The powder material is an (Mn,Fe)2(P,Si) alloy with an average density of 6.4 g/cm³. The particle size range is about 100 - 150 µm with equivalent pore diameters up to 75 µm. The powder and the metallic alloy are described in detail in [1, 2]. KW - Additive Manufacturing KW - Feedstock powder KW - Powder Characterization KW - X-Ray Computed Tomography PY - 2022 U6 - https://doi.org/10.5281/zenodo.5796487 PB - Zenodo CY - Geneva AN - OPUS4-55556 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - X-ray scattering Datasets of gold and silver nanoparticle composites, relating to the publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup" N2 - Wide-range X-ray scattering datasets and analyses for all samples described in the 2020 publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup". These datasets are composed by combining multiple small-angle x-ray scattering and wide-angle x-ray scattering curves into a single dataset. They have been analyzed using McSAS to extract polydispersities and volume fractions. They have been collected using the MOUSE project (instrument and methodology). KW - X-ray scattering KW - MOUSE KW - Saxs KW - Waxs KW - Analyses KW - Datasets PY - 2022 U6 - https://doi.org/10.5281/zenodo.7193859 PB - Zenodo CY - Geneva AN - OPUS4-55979 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Kolmangadi, Mohamed Aejaz T1 - X-ray scattering datasets associated with the publication "Side chain length dependent dynamics and conductivity in self assembled ion channels" N2 - X-ray scattering datasets for samples described in the 2022 publication "Side chain length dependent dynamics and conductivity in self assembled ion channels". This dataset includes both raw and processed X-ray scattering data for samples ILC8, ILC10, ILC12, ILC14 and ILC16 alongside background measurement files (BKG). KW - X-ray scattering KW - SAXS KW - MOUSE KW - Columnar ionic liquid crystals KW - Liquid crystals PY - 2023 U6 - https://doi.org/10.5281/zenodo.7621358 PB - Zenodo CY - Geneva AN - OPUS4-56973 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Kolmangadi, Mohamed Aejaz T1 - X-ray scattering datasets associated with the publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism" N2 - X-ray scattering datasets for samples described in the 2022 publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism". This dataset includes both raw and processed X-ray scattering data for samples APTCN and MPTCN, alongside background measurements files (BKG). KW - X-ray scattering KW - SAXS KW - MOUSE KW - Membrane polymers KW - Microporous polymers PY - 2023 U6 - https://doi.org/10.5281/zenodo.7621204 PB - Zenodo CY - Geneva AN - OPUS4-56972 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Kolmangadi, Mohamed Aejaz T1 - X-ray scattering datasets associated with the publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation" N2 - X-ray scattering datasets for samples described in the 2020 publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation". This dataset includes both raw and processed X-ray scattering data for samples PTCHSiO-Pr, Bu, Hx, Oc and De, alongside background measurements files (BKG). This data was collected using the MOUSE project (instrument and methodology). KW - X-ray scattering KW - SAXS KW - MOUSE KW - Alkyls KW - Polymers PY - 2023 U6 - https://doi.org/10.5281/zenodo.7614835 PB - Zenodo CY - Geneva AN - OPUS4-56971 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Hahn, Marc Benjamin A1 - Hallier, Dorothea C. A1 - Seitz, H. T1 - X-ray scattering datasets and simulations associated with the publication "Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine" N2 - This dataset contains the processed and analysed small-angle X-ray scattering data associated with all samples from the publications "Bio-SAXS of Single-Stranded DNA-Binding Proteins: Radiation Protection by the Compatible Solute Ectoine" (https://doi.org/10.1039/D2CP05053F). Files associated with McSAS3 analyses are included, alongside the relevant SAXS data, with datasets labelled in accordance to the protein (G5P), its concentration (1, 2 or 4 mg/mL), and if Ectoine is present (Ect) or absent (Pure). PEPSIsaxs simulations of the GVP monomer (PDB structure: 1GV5 ) and dimer are also included. TOPAS-bioSAXS-dosimetry extension for TOPAS-nBio based particle scattering simulations can be obtained from https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry which is further described in https://doi.org/10.26272/opus4-55751. This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under grant number 442240902 (HA 8528/2-1 and SE 2999/2-1). We acknowledge Diamond Light Source for time on Beamline B21 under Proposal SM29806. This work has been supported by iNEXT-Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission. KW - SAXS KW - Radiation protection KW - Microdosimetry KW - G5P KW - Ectoine KW - DNA-Binding protein PY - 2023 U6 - https://doi.org/10.5281/zenodo.7515394 PB - Zenodo CY - Geneva AN - OPUS4-56811 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fabry, Cagtay A1 - Hirthammer, Volker A1 - Scherer, Martin K. T1 - weldx - welding data exchange format N2 - Scientific welding data covers a wide range of physical domains and timescales and are measured using various different sensors. Complex and highly specialized experimental setups at different welding institutes complicate the exchange of welding research data further. The WelDX research project aims to foster the exchange of scientific data inside the welding community by developing and establishing a new open source file format suitable for the documentation of experimental welding data and upholding associated quality standards. In addition to fostering scientific collaboration inside the national and international welding community an associated advisory committee will be established to oversee the future development of the file format. The proposed file format will be developed with regard to current needs of the community regarding interoperability, data quality and performance and will be published under an appropriate open source license. By using the file format objectivity, comparability and reproducibility across different experimental setups can be improved. KW - Welding KW - Research data management KW - Open science KW - Open Data KW - WelDX PY - 2021 U6 - https://doi.org/10.5281/zenodo.6563282 PB - Zenodo CY - Geneva AN - OPUS4-55226 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Völker, Christoph T1 - WEBSLAMD N2 - The objective of SLAMD is to accelerate materials research in the wet lab through AI. Currently, the focus is on sustainable concrete and binder formulations, but it can be extended to other material classes in the future. 1. Summary Leverage the Digital Lab and AI optimization to discover exciting new materials Represent resources and processes and their socio-economic impact. Calculate complex compositions and enrich them with detailed material knowledge. Integrate laboratory data and apply it to novel formulations. Tailor materials to the purpose to achieve the best solution. Workflow Digital Lab Specify resources: From base materials to manufacturing processes – "Base" enables a detailed and consistent description of existing resources Combine resources: The combination of base materials and processes offers an almost infinite optimization potential. "Blend" makes it easier to design complex configurations. Digital Formulations: With "Formulations" you can effortlessly convert your resources into the entire spectrum of possible concrete formulations. This automatically generates a detailed set of data for AI optimization. AI-Optimization Materials Discovery: Integrate data from the "Digital Lab" or upload your own material data. Enrich the data with lab results and adopt the knowledge to new recipes via artificial intelligence. Leverage socio-economic metrics to identify recipes tailored to your requirements. KW - Materials informatics KW - Scientific software KW - Sequential learning PY - 2022 UR - https://github.com/BAMresearch/WEBSLAMD U6 - https://doi.org/10.26272/opus4-56640 PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-56640 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Hörmann, Anja T1 - Trinamic TMCL IOC for exposing Trinamics motor controllers to EPICS CA N2 - Trinamic TMCL IOC is a Python package designed for controlling stepper motors connected to a Trinamic board using the TMCL language (all boards supported by PyTrinamic should now work, has been tested on the TMCM 6110 and the TMCM 6214). Since it is implementing the TMCL protocol, it should be easy to adapt to other Trinamic motor controller boards. This package assumes the motor controller is connected over a machine network via a network-to-serial converter, but the underlying PyTrinamic package allows for other connections too. This allows the control of attached motors via the EPICS Channel-Access virtual communications bus. If EPICS is not desired, plain Pythonic control via motion_control should also be possible. An example for this will be provided in the example.ipynb Jupyter notebook. This package leverages Caproto for EPICS IOCs and a modified PyTrinamic library for the motor board control, and interfaces between the two via an internal set of dataclasses. Configuration for the motors and boards are loaded from YAML files (see tests/testdata/example_config.yaml). The modifications to PyTrinamic involved extending their library with a socket interface. This was a minor modification that should eventually find its way into the official package (a pull request has been submitted). KW - Instrumentation KW - Motor controller KW - EPICS KW - Channel access KW - Instrument control KW - Laboratory automation PY - 2024 U6 - https://doi.org/10.5281/zenodo.10792593 PB - Zenodo CY - Geneva AN - OPUS4-59624 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kern, Simon A1 - Liehr, Sascha A1 - Wander, Lukas A1 - Bornemann-Pfeiffer, Martin A1 - Müller, S. A1 - Maiwald, Michael A1 - Kowarik, Stefan T1 - Training data of quantitative online NMR spectroscopy for artificial neural networks N2 - Data set of low-field NMR spectra of continuous synthesis of nitro-4’-methyldiphenylamine (MNDPA). 1H spectra (43 MHz) were recorded as single scans. Two different approaches for the generation of artificial neural networks training data for the prediction of reactant concentrations were used: (i) Training data based on combinations of measured pure component spectra and (ii) Training data based on a spectral model. Synthetic low-field NMR spectra First 4 columns in MAT-files represent component areas of each reactant within the synthetic mixture spectrum. Xi (“pure component spectra dataset”) Xii (“spectral model dataset”) Experimental low-field NMR spectra from MNDPA-Synthesis This data set represents low-field NMR-spectra recorded during continuous synthesis of nitro-4’-methyldiphenylamine (MNDPA). Reference values from high-field NMR results are included. KW - NMR spectroscopy KW - Real-time process monitoring KW - Artificial neural networks KW - Online NMR spectroscopy KW - Automation KW - Process industry PY - 2020 U6 - https://doi.org/10.5281/zenodo.3677139 PB - Zenodo CY - Geneva AN - OPUS4-50456 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Hahn, Marc Benjamin T1 - TOPAS cell model with nanoparticles N2 - These files contain cell models for TOPAS/Geant4 and the inclusion of nano particles in particle scattering simulations. A simple spherical cell with nanoparticles can be generated in a fast manner. The user has the option to include the following organelles: nucleus, mitochondria, cell membrane. Additionally nanoparticles can be included in the cytosol and at the surface of the nucleus and/or the mitochondria. The C++ classes in this repository extend the functionality of the TOPAS (http://www.topasmc.org/) Monte-Carlo program, which is itself a wrapper of the Geant4 MCS Toolkit (http://geant4.org). The sourcecode together with examples and scorers are provided. "If you use this extension please cite the following literature: Hahn, M.B., Zutta Villate, J.M. "Combined cell and nanoparticle models for TOPAS to study radiation dose enhancement in cell organelles." Sci Rep 11, 6721 (2021). https://doi.org/10.1038/s41598-021-85964-2 " KW - Monte-Carlo simulation KW - MCS KW - Geant4 KW - TOPAS KW - TOPAS-nBio KW - Dosimetry KW - Nanoparticles KW - Nanoparticle KW - AuNP KW - Gold KW - Microdosimetry KW - Targeted nanoparticle KW - Simulation KW - Particle scattering KW - Cell KW - Nucleus KW - Mitochondria KW - Cancer therapy KW - Radiation therapy PY - 2020 UR - https://github.com/BAMresearch/TOPAS-CellModels UR - https://github.com/MarcBHahn/TOPAS-CellModels U6 - https://doi.org/10.26272/opus4-51150 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-51150 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution. N2 - Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files. Features: - Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output. - Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook. - Outputs scattering patterns in absolute units if the contrast is set. - A Gaussian size distribution is available, where the relative scaling of objects for each repetion can be varied. Recommended to be used with limited width (max. 10%) to avoid artefacts. - Writes results with settings to an archival HDF5 file. Application examples: This software has been used in several studies to date. For example, it has been used here to simulate a model scattering pattern for a cuboid shape, which was then fed forward into the McSAS3 analysis program for analyzing scattering patterns of polydisperse cuboids. A second use is here, where it was used for the modeling of flattened helices. In this paper, scattering pattern features could be matched with particular morphological changes in the structure. Lastly, this paper has an example where it was used to validate the analytical analysis model, and explore the realistic limits of application of the analytical model. KW - Software KW - Scattering pattern analysis KW - Scattering pattern simulation KW - X-ray KW - Neutron KW - Command-line interface KW - Scattering pattern KW - STL file input KW - Python KW - Arbitrary shapes PY - 2023 U6 - https://doi.org/10.6084/m9.figshare.21857130.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56815 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fritzsche, Sven A1 - Pauw, Brian Richard A1 - Weimann, Christiane A1 - Sturm, Heinz T1 - Test artifact for fs-LDW N2 - Data to generate the given graphs in the publication as well as raw images of the shown images. KW - stl code KW - Images KW - Graphs KW - Data PY - 2023 U6 - https://doi.org/10.5281/zenodo.7671945 PB - Zenodo CY - Geneva AN - OPUS4-58096 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schilling, Markus T1 - Tensile Test Ontology (TTO) N2 - This is the stable version 2.0.1 of the PMD ontology module of the tensile test (Tensile Test Ontology - TTO) as developed on the basis of the 2019 standard ISO 6892-1: Metallic materials - Tensile Testing - Part 1: Method of test at room temperature. The TTO was developed in the frame of the PMD project. The TTO provides conceptualizations valid for the description of tensile test and corresponding data in accordance with the respective standard. By using TTO for storing tensile test data, all data will be well structured and based on a common vocabulary agreed on by an expert group (generation of FAIR data) which will lead to enhanced data interoperability. This comprises several data categories such as primary data, secondary data and metadata. Data will be human and machine readable. The usage of TTO facilitates data retrieval and downstream usage. Due to a close connection to the mid-level PMD core ontology (PMDco), the interoperability of tensile test data is enhanced and data querying in combination with other aspects and data within the broad field of material science and engineering (MSE) is facilitated. The TTO class structure forms a comprehensible and semantic layer for unified storage of data generated in a tensile test including the possibility to record data from analysis, re-evaluation and re-use. Furthermore, extensive metadata allows to assess data quality and reproduce experiments. Following the open world assumption, object properties are deliberately low restrictive and sparse. KW - Ontology KW - Tensile Test KW - Digitalization KW - Plattform MaterialDigital KW - Structured Data PY - 2023 UR - https://github.com/MarkusSchilling/application-ontologies/blob/479311832819af695a2c64fa8eb772f2da398061/tensile_test_ontology_TTO/pmd_tto.ttl UR - https://github.com/materialdigital/core-ontology/blob/59f5727b0437ceea5e3d9fcb8fcd0ac211e92cc3/pmd_tto.ttl PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-57935 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Hahn, Marc Benjamin T1 - Temperature effects in the Object Oriented Micromagnetic Framework (OOMMF) - OOMMF input parameter files for Tc determination N2 - To simulate the movement of the macroscopic magnetic moment in ferromagnetic systems under the influence of elevated temperatures, the stochastic version of the Landau-Lifshitz (LL) or the Landau-Lifshitz-Gilbert equation with a spin density of one per unit cell has to be used. To apply the stochastic LL to micromagnetic simulations, where the spin density per unit cell is generally higher, a conversion has to be performed. OOMMF sample files MIF) are provided which can be used to determine the Curie temperature for the classical bulk magnets, iron, nickel and cobalt. KW - OOMMF KW - Temperature KW - Micromagnetism KW - Thetaevolve KW - Ferromagnetism KW - Exchange interaction KW - LLG KW - Landau Lifshitz equation KW - Magnetic moment KW - Magnetic nanoparticles KW - Object oriented micromagnetic framework KW - Stochastic Landau Lifshitz Gilbert equation KW - Temperature scaling PY - 2020 U6 - https://doi.org/10.26272/opus4-51169 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-51169 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard T1 - Technical Drawings for The MOUSE Modular Sample Holder: Solid Sample Rack/Plate N2 - OpenSCAD, STL and technical drawings for the solid sample rack designed primarily for use with The MOUSE instruments. This solid sample rack can be used in conjunction with: - Laser-cut sample holder (10.5281/zenodo.7499437) - Modular sample holder (10.5281/zenodo.7499416) - Capillary flow-cell for liquid samples (10.5281/zenodo.7499421) KW - X-ray scattering KW - SAXS KW - Sample holder KW - MOUSE PY - 2023 U6 - https://doi.org/10.5281/zenodo.7499424 PB - Zenodo CY - Geneva AN - OPUS4-56778 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard T1 - Technical Drawings for The MOUSE Modular Sample Holder: Laser-cut Sample Holder N2 - PDF file for the laser-cut sample holder designed primarily for use with The MOUSE instruments. This sample holder can be used in conjunction with: - Solid sample rack/plate (10.5281/zenodo.7499424) - Modular sample holder (10.5281/zenodo.7499416) - Capillary flow-cell for liquid samples (10.5281/zenodo.7499421) KW - X-ray scattering KW - SAXS KW - Sample holder KW - MOUSE PY - 2023 U6 - https://doi.org/10.5281/zenodo.7499437 PB - Zenodo CY - Geneva AN - OPUS4-56779 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard T1 - Technical Drawings for The MOUSE Modular Sample Holder: Capillary Flow-through Cell N2 - OpenSCAD, STL and technical drawings for the capillary flow-through cell designed primarily for use with The MOUSE instruments. This flow-through cell can be used in conjunction with: - Modular sample holder (10.5281/zenodo.7499416) - Solid sample rack/plate (10.5281/zenodo.7499424) - Laser-cut sample holder (10.5281/zenodo.7499437) KW - X-ray scattering KW - SAXS KW - Sample holder KW - MOUSE PY - 2023 U6 - https://doi.org/10.5281/zenodo.7499421 PB - Zenodo CY - Geneva AN - OPUS4-56776 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Stawski, Tomasz A1 - Smales, Glen Jacob A1 - Scoppola, E. A1 - Jha, D. A1 - Morales, L. F. G. A1 - Moya, A. A1 - Wirth, R. A1 - Pauw, Brian Richard A1 - Emmerling, Franziska A1 - Van Driessche, A. E. S. T1 - Supplementary data set for "Seeds of imperfection rule the mesocrystalline disorder in natural anhydrite single crystals" N2 - In recent years, we have come to appreciate the astounding intricacy of the formation process of minerals from ions in aqueous solutions. In this context, a number of studies have revealed that nucleation in the calcium sulfate system is non-classical, involving the aggregation and reorganization of nanosized prenucleation particles. In a recent work we have shown that this particle-mediated nucleation pathway is actually imprinted in the resultant single micron-sized CaSO4 crystals. This property of CaSO4 minerals provides us with an unique opportunity to search for evidence of non-classical nucleation pathways in geological environments. In particular, we focused on the quintessential single crystals of anhydrite extracted from the Naica mine in Mexico. We elucidated the growth history from this mineral sample by mapping growth defects at different length scales. Based on these data we argue that the nano-scale misalignment of the structural sub-units observed in the initial calcium sulfate crystal seed propagate through different length-scales both in morphological, as well as strictly crystallographic aspects, eventually causing the formation of large mesostructured single crystals of anhydrite. Hence, the nanoparticle mediated nucleation mechanism introduces a 'seed of imperfection', which leads to a macroscopic single crystal, in which its fragments do not fit together at different length-scales in a self-similar manner. Consequently, anisotropic voids of various sizes are formed with very well-defined walls/edges. But, at the same time the material retains its essential single crystal nature. These findings shed new light on the longstanding concept of crystal structure. KW - Calcium sulfate KW - Mesocrystal KW - Anhydrite PY - 2021 U6 - https://doi.org/10.5281/zenodo.4943234 PB - Zenodo CY - Geneva AN - OPUS4-53765 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kuchenbecker, Petra A1 - Lindemann, Franziska T1 - SOP and reference data for determination of the Volume-specific Surface Area (VSSA) of a commercially available CeO2 nano powder N2 - Detailed SOP and reference data for the determination of the VSSA of a commercially available CeO2 nano powder: specific (BET-) Surface Area by gas adsorption (Ar and N2) skeletal (true solid state) density by gas pycnometry. Estimation of the particle size by VSSA screening method. KW - Nano powder KW - VSSA KW - Volume specific surface area KW - Screening method KW - Ceria KW - CeO2 PY - 2023 U6 - https://doi.org/10.5281/zenodo.10061235 PB - Zenodo CY - Geneva AN - OPUS4-58786 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Rosalie, Julian T1 - Small-angle Scattering Data Analysis Round Robin: anonymized results, figures and Jupyter notebook N2 - The intent of this round robin was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset. This zip file contains the anonymized results and the jupyter notebook used to do the data processing, analysis and visualisation. Additionally, TEM images of the samples are included KW - Round Robin KW - Small-angle Scattering KW - Data analysis PY - 2023 U6 - https://doi.org/10.5281/zenodo.7509710 PB - Zenodo CY - Geneva AN - OPUS4-56803 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Small-angle Scattering Data Analysis Round Robin dataset: original for participants. N2 - These are four datasets that were made available to the participants of the Small-angle Scattering data analysis round robin. The intent was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset. In this repository, there are: 1) a PDF document with more details for the study, 2) the datasets for people to try and fit 3) an Excel spreadsheet to document the results. Datasets 1 and 2 were modified from: Deumer, Jerome, & Gollwitzer, Christian. (2022). npSize_SAXS_data_PTB (Version 5) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5886834 Datasets 3 and 4 were collected in-house on the MOUSE instrument. KW - Round robin KW - SAXS KW - Small angle scattering KW - SANS KW - X-ray KW - Neutron KW - Human factor KW - Data analysis KW - Data fitting KW - Human influence PY - 2023 U6 - https://doi.org/10.5281/zenodo.7506365 PB - Zenodo CY - Geneva AN - OPUS4-56799 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Völker, Christoph A1 - Moreno Torres, Benjami T1 - SLAMD-FIB-Case-Study N2 - With 8% of man-made CO2 emissions, cement production is an important driver of the climate crisis. By using alkali-activated binders part of the energy-intensive clinker production process can be dispensed with. However, because numerous chemicals are involved in the manufacturing process here, the complexity of the materials increases by orders of magnitude. Finding a properly balanced cement formulation is like looking for a needle in a haystack. We have shown for the first time that artificial intelligence (AI)-based optimization of cement formulations can significantly accelerate research. The „Sequential Learning App for Materials Discovery“ (SLAMD) aims to accelerate practice transfer. With SLAMD, materials scientists have low-threshold access to AI through interactive and intuitive user interfaces. The value added by AI can be determined directly. For example, the CO2 emissions saved per ton of cement can be determined for each development cycle: the more efficient the AI optimization, the greater the savings. Our material database already includes more than 120,000 data points of alternative cements and is constantly being expanded with new parameters. We are currently driving the enrichment of the data with a life cycle analysis of the building materials. Based on a case study we show how intuitive access to AI can drive the adoption of techniques that make a real contribution to the development of resource-efficient and sustainable building materials of the future and make it easy to identify when classical experiments are more efficient. KW - Alkali activated concrete KW - Concrete PY - 2022 UR - https://github.com/BAMcvoelker/SLAMD-FIB-Case-Study#slamd-fib-case-study PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-56637 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Wolf, Jako A1 - Stawski, Tomasz A1 - Smales, Glen Jacob A1 - Thünemann, Andreas A1 - Emmerling, Franziska T1 - SI Files for "Towards automation of the polyol process for the synthesis of silver nanoparticles" N2 - The graphml file: reaction_graph_AgNP.graphml is included. It contains topological information (Fig. 1 in the main text) about the reaction setup and metadata with reaction condtions. It used by the Python API used to control the Chemputer. SAXS reports. The complete report sheets generated by McSAS are included. They contain extended information characterising the size distributions and the fitting parameters. NP3_I: saxs_report_NP3_I.pdf NP3_II: saxs_report_NP3_II.pdf NP3_III: saxs_report_NP3_III.pdf NP3_IV: saxs_report_NP3_IV.pdf NP5_I: saxs_report_NP5_I.pdf NP5_II: saxs_report_NP5_II.pdf NP5_III: saxs_report_NP5_III.pdf KW - Automated synthesis KW - Silver KW - Nanoparticles PY - 2022 U6 - https://doi.org/10.5281/zenodo.5910614 PB - Zenodo CY - Geneva AN - OPUS4-55197 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - Set of technical drawings, associated with manuscript entitled: "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes" N2 - This is a set of drawings accompanying the submitted paper entitled "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes". The parts described herein will combine with commercial off-the-shelf components to build a high precision pair of rotation stages for accurate measurement of scattering angles with a sub-microradian precision. KW - X-ray scattering KW - USAXS KW - ultra-small-angle X-ray scattering KW - technical drawings KW - module KW - extension PY - 2021 U6 - https://doi.org/10.5281/zenodo.4604703 PB - Zenodo CY - Geneva AN - OPUS4-52547 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Naik, Aakash Ashok A1 - Jackson, A. J. A1 - Baird, S. T1 - Scripts to reproduce "Automated bonding analysis with crystal orbital Hamilton populations" N2 - This repo allows to recreate our publication: https://doi.org/10.1002/cplu.202200123 In contrast to 0.2.2, we fixed an issue with absolute path. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://github.com/JaGeo/LobsterAutomation UR - https://doi.org/10.5281/zenodo.6421928 UR - https://doi.org/10.5281/zenodo.6595062 UR - https://doi.org/10.5281/zenodo.6599556 UR - https://doi.org/10.5281/zenodo.6674670 UR - https://doi.org/10.5281/zenodo.6704163 U6 - https://doi.org/10.5281/zenodo.6421927 PB - Zenodo CY - Geneva AN - OPUS4-55177 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kohlbrecher, J. A1 - Breßler, Ingo T1 - SASfit 0.94.12 N2 - Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields. KW - Small-angle scattering KW - SAXS KW - SANS KW - Scattering pattern analysis PY - 2023 UR - https://doi.org/10.5281/zenodo.7530357 U6 - https://doi.org/10.5281/zenodo.7530356 PB - Zenodo CY - Geneva AN - OPUS4-57913 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - von Hartrott, Philipp A1 - Skrotzki, Birgit T1 - Room temperature and elevated temperature tensile test and elastic properties data of Al-alloy EN AW-2618A after different aging times and temperatures N2 - The dataset contains two types of data: elastic properties (Young's and shear modulus, Poisson's ratio) between room temperature and 250 °C and a set of tensile tests at different aging times, aging temperatures, and test temperatures. KW - Aluminium alloy KW - Young's modulus KW - Shear modulus KW - Aging KW - Tensile test KW - Strength PY - 2023 UR - https://doi.org/10.5281/zenodo.10377164 U6 - https://doi.org/10.5281/zenodo.10377163 PB - Zenodo CY - Geneva AN - OPUS4-59161 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kern, Simon A1 - Wander, Lukas A1 - Meyer, Klas A1 - Guhl, Svetlana A1 - Gottu Mukkula, A. R. A1 - Holtkamp, M. A1 - Salge, M. A1 - Fleischer, C. A1 - Weber, N. A1 - Engell, S. A1 - Paul, Andrea A1 - King, R. A1 - Maiwald, Michael T1 - Raw data of pilot plant runs for CONSENS project (Case study 1) N2 - In case study one of the CONSENS project, two aromatic substances were coupled by a lithiation reaction, which is a prominent example in pharmaceutical industry. The two aromatic reactants (Aniline and o-FNB) were mixed with Lithium-base (LiHMDS) in a continuous modular plant to produce the desired product (Li-NDPA) and a salt (LiF). The salt precipitates which leads to the formation of particles. The feed streams were subject to variation to drive the plant to its optimum. The uploaded data comprises the results from four days during continuous plant operation time. Each day is denoted from day 1-4 and represents the dates 2017-09-26, 2017-09-28, 2017-10-10, 2017-10-17. In the following the contents of the files are explained. KW - Process Analytical Technology KW - Multivariate Data Analysis KW - Nuclear Magnetic Resonance KW - Near Infrared Spectroscopy KW - Continuous Manufacturing KW - CONSENS PY - 2018 U6 - https://doi.org/10.5281/zenodo.1438233 PB - Zenodo CY - Geneva AN - OPUS4-48063 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - Raw data for "Automated bonding analysis with crystal orbital Hamilton populations" N2 - Raw data corresponding to the following paper: 10.1002/cplu.202200123. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://doi.org/10.5281/zenodo.6373369 U6 - https://doi.org/10.5281/zenodo.6373368 PB - Zenodo CY - Geneva AN - OPUS4-55175 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Raw and processed X-ray scattering datasets for: "Entering a new dimension in powder processing for advanced ceramics shaping" N2 - This dataset is a complete set of raw, processed and analyzed data, associated with the manuscript mentioned in the title. All associated metadata and processing history has been added. Particle size distribution analyses using McSAS are included as well. The samples consisted of a 4.2 mass% dispersion of yttria-stabilized zirconia nanoparticles in a cross-linked matrix. The measurements show a good dispersion with minimal agglomeration. The wide-angle region shows diffraction information consistent with zirconia. KW - X-ray scattering KW - Nanocomposite KW - Ceramic microprinting KW - Yttria-stabilized zirconia KW - SAXS KW - Nanomaterials KW - Two-photon polymerization KW - Transparency KW - Mechanical testing PY - 2023 U6 - https://doi.org/10.5281/zenodo.7498647 PB - Zenodo CY - Geneva AN - OPUS4-56766 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Skrotzki, Birgit T1 - Radii of S-phase Al2CuMg in Al-alloy EN AW 2618A after different aging times at 190°C N2 - The dataset contains data from quantitative microstructural analysis of transmission electron microscopy (TEM) studies of the S-phase (Al2CuMg) radii in Al-alloy EN AW 2618A. The investigated material and the applied methods were described in detail in two publications. KW - Aluminium alloy KW - EN AW 2618A a KW - S-phase KW - Al2CuMg KW - Aging KW - Creep KW - Radii distribution KW - TEM PY - 2022 UR - https://doi.org/10.5281/zenodo.6659461 UR - https://doi.org/10.5281/zenodo.7625259 U6 - https://doi.org/10.5281/zenodo.6659460 PB - Zenodo CY - Geneva AN - OPUS4-55067 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 8) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852823 PB - Zenodo CY - Geneva AN - OPUS4-57448 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 7) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852820 PB - Zenodo CY - Geneva AN - OPUS4-57447 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 6) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852808 PB - Zenodo CY - Geneva AN - OPUS4-57446 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 5) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852806 PB - Zenodo CY - Geneva AN - OPUS4-57445 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 4) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852798 PB - Zenodo CY - Geneva AN - OPUS4-57444 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 3) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852791 PB - Zenodo CY - Geneva AN - OPUS4-57443 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 2) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852107 PB - Zenodo CY - Geneva AN - OPUS4-57442 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 1) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) Refer to README.md file instructions to reproduce the data. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852082 PB - Zenodo CY - Geneva AN - OPUS4-57441 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schilling, Markus A1 - Bayerlein, Bernd A1 - Birkholz, H. A1 - Fliegener, S. A1 - Grundmann, J. A1 - Hanke, T. A1 - von Hartrott, P. A1 - Waitelonis, J. T1 - PMD Core Ontology (PMDco) N2 - The PMD Core Ontology (PMDco) is a comprehensive framework for representing knowledge that encompasses fundamental concepts from the domains of materials science and engineering (MSE). The PMDco has been designed as a mid-level ontology to establish a connection between specific MSE application ontologies and the domain neutral concepts found in established top-level ontologies. The primary goal of the PMDco is to promote interoperability between diverse domains. PMDco's class structure is both understandable and extensible, making it an efficient tool for organizing MSE knowledge. It serves as a semantic intermediate layer that unifies MSE knowledge representations, enabling data and metadata to be systematically integrated on key terms within the MSE domain. With PMDco, it is possible to seamlessly trace data generation. The design of PMDco is based on the W3C Provenance Ontology (PROV-O), which provides a standard framework for capturing the generation, derivation, and attribution of resources. By building on this foundation, PMDco facilitates the integration of data from various sources and the creation of complex workflows. In summary, PMDco is a valuable tool for researchers and practitioners in the MSE domains. It provides a common language for representing and sharing knowledge, allowing for efficient collaboration and promoting interoperability between diverse domains. Its design allows for the systematic integration of data and metadata, enabling seamless traceability of data generation. Overall, PMDco is a crucial step towards a unified and comprehensive understanding of the MSE domain. PMDco at GitHub: https://github.com/materialdigital/core-ontology KW - Ontology KW - Semantic Web technologies KW - Digitalization KW - Data Interoperability KW - PMD Core Ontology PY - 2023 UR - https://github.com/materialdigital/core-ontology/blob/f2bd420348b276583fad6fa0fb4225f17b893c78/pmd_core.ttl PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-59352 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized ZrO2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized ZrO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - ZrO2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7965536 PB - Zenodo CY - Geneva AN - OPUS4-57671 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized ZnO nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized ZnO nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - ZnO nanoparticles KW - NanoSolveIT PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990301 PB - Zenodo CY - Geneva AN - OPUS4-57661 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized TiO2 PVP nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 PVP nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Nanoparticles KW - TiO2 PVP PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966354 PB - Zenodo CY - Geneva AN - OPUS4-57761 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized TiO2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - TiO2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941566 PB - Zenodo CY - Geneva AN - OPUS4-57668 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized TiO2 D540 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 D540 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - TiO2 D540 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7961317 PB - Zenodo CY - Geneva AN - OPUS4-57669 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Fe2O3 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Fe2O3 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Fe2O3 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941001 PB - Zenodo CY - Geneva AN - OPUS4-57665 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co3O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941248 PB - Zenodo CY - Geneva AN - OPUS4-57666 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co2.25Fe0.75O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co2.25Fe0.75O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co2.25Fe0.75O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7940538 PB - Zenodo CY - Geneva AN - OPUS4-57663 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co1.5Fe1.5O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co1.5Fe1.5O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co1.5Fe1.5O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7940271 PB - Zenodo CY - Geneva AN - OPUS4-57662 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co0.75Fe2.25O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co0.75Fe2.25O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co0.75Fe2.25O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7940769 PB - Zenodo CY - Geneva AN - OPUS4-57664 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized CeO2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized CeO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - CeO2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941461 PB - Zenodo CY - Geneva AN - OPUS4-57667 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.75Zr0.25O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.75Zr0.25O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.75Zr0.25O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966133 PB - Zenodo CY - Geneva AN - OPUS4-57673 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.5Zr0.5O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.5Zr0.5O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.5Zr0.5O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7965445 PB - Zenodo CY - Geneva AN - OPUS4-57670 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.25Zr0.75O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.25Zr0.75O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.25Zr0.75O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966165 PB - Zenodo CY - Geneva AN - OPUS4-57674 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.1Zr0.9O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.1Zr0.9O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.1Zr0.9O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7965602 PB - Zenodo CY - Geneva AN - OPUS4-57672 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized AlOOH nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized AlOOH nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - AlOOH KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966245 PB - Zenodo CY - Geneva AN - OPUS4-57757 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterile ZnO nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of ZnO nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Nanoparticles KW - ZnO PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990213 PB - Zenodo CY - Geneva AN - OPUS4-57762 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterile Fe3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterile Fe3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Fe3O4 KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990301 PB - Zenodo CY - Geneva AN - OPUS4-57764 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterile citrated stabilized Au nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Au nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Au Nanoparticles KW - NanoSolveIT PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990250 PB - Zenodo CY - Geneva AN - OPUS4-57763 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of Fe3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Fe3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Fe3O4 KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990085 PB - Zenodo CY - Geneva AN - OPUS4-57759 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of CeO2/Co3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of CeO2/Co3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Nanoparticles KW - CeO2/Co3O4 PY - 2023 U6 - https://doi.org/10.5281/zenodo.7989698 PB - Zenodo CY - Geneva AN - OPUS4-57760 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of Ce0.9Zr0.1O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Ce0.9Zr0.1O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Ce0.9Zr0.1O2 KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7986672 PB - Zenodo CY - Geneva AN - OPUS4-57758 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Robens-Radermacher, Annika A1 - Strobl, Dominic T1 - PGDrome N2 - A FEniCS based python module of the Proper Generalized Decomposition (PGD) method. KW - Reduced Order Model KW - Proper Generalized Decomposition KW - Fenics PY - 2023 U6 - https://doi.org/10.5281/zenodo.10075334 PB - Zenodo CY - Geneva AN - OPUS4-59134 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Léonard, Fabien T1 - Overview of XCT data processing workflow for ammonium nitrate prills quantitative analysis N2 - This video presents the data processing workflow that was developed to perform the quantitative structural and morphological analysis of ammonium nitrate prills by x-ray computed tomography. KW - ANFO KW - Data processing KW - Explosives KW - Porosity KW - Surface area KW - XCT PY - 2020 U6 - https://doi.org/10.5281/zenodo.3611339 PB - Zenodo CY - Geneva AN - OPUS4-51897 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schiek, Manuela A1 - Minenkov, Alexey A1 - Hollweger, Sophia A1 - Duchoslav, Jiri A1 - Erdene-Ochir, Otgonbayar A1 - Weise, Matthias A1 - Ermilova, Elena A1 - Hertwig, Andreas T1 - Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) N2 - Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) Minenkov et al. 2024: on glass; n,k 0.191–1.69 µm Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) Minenkov et al. 2024: on Si wafer, top; n,k 0.191–1.69 µm Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) Minenkov et al. 2024: on Si wafer, bottom; n,k 0.191–1.69 µm KW - Indium Tin Oxide KW - Optical constants KW - Magnetron Sputtering KW - Electrochemical Degradation KW - Spectroscopic Ellipsometry PY - 2024 UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-glass UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-wafer-top UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-wafer-bottom PB - Refractiveindex.info AN - OPUS4-59766 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Riechers, Birte A1 - Maaß, Robert T1 - nanoindentation data associated with the publication "On the elastic microstructure of bulk metallic glasses" in Materials&Design 2023 N2 - This dataset consists of indentation data measured with a conospherical tip in a Hysitron-Bruker TI980 Nanoindenter on the surface of a <100> Silicon wafer and a polished cross-sectional cut of a Zr65Cu25Al10 bulk metallic glass. It is associated with the following publication: Birte Riechers, Catherine Ott, Saurabh Mohan Das, Christian H. Liebscher, Konrad Samwer, Peter M. Derlet and Robert Maass "On the elastic microstructure of bulk metallic glasses" Materials and Design xxx, (2023) 111929. https://doi.org/10.1016/j.matdes.2023.111929 All experimental information can be found in this paper and in the accompanying supplementary information. This electronic version of the data was published on the "Zenodo Data repository" found at http://zenodo.org/deposit in the community "Bundesanstalt fuer Materialforschung und -pruefung (BAM)". The authors have copyright to these data. You are welcome to use the data for further analysis, but are requested to cite the original publication whenever use is made of the data in publications, presentations, etc. Any questions regarding the data can be addressed to birte.riechers@bam.de who would also appreciate a note if you find the data useful. KW - Metallic glasses KW - Nanoindentation KW - Elastic microstructure PY - 2023 U6 - https://doi.org/10.5281/zenodo.7818224 PB - Zenodo CY - Geneva AN - OPUS4-57352 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Diercks, Philipp A1 - Veroy, K. A1 - Robens-Radermacher, Annika A1 - Unger, Jörg F. T1 - Multiscale modeling of linear elastic heterogeneous structures via localized model order reduction N2 - In this paper, a methodology for fine scale modeling of large scale linear elastic structures is proposed, which combines the variational multiscale method, domain decomposition and model order reduction. The influence of the fine scale on the coarse scale is modelled by the use of an additive split of the displacement field, addressing applications without a clear scale separation. Local reduced spaces are constructed bysolving an oversampling problem with random boundary conditions. Herein, we inform the boundary conditions by a global reduced problem and compare our approach using physically meaningful correlated samples with existing approaches using uncorrelated samples. The local spaces are designed such that the local contribution of each subdomain can be coupled in a conforming way, which also preserves the sparsity pattern of standard finite element assembly procedures. Several numerical experiments show the accuracy and efficiency of the method, as well as its potential to reduce the size of the local spaces and the number of training samples compared to the uncorrelated sampling KW - Multiscale methods KW - Variational multiscale method KW - Localized model order reduction KW - Proper orthogonal PY - 2024 UR - https://arxiv.org/abs/2201.10374 U6 - https://doi.org/10.48550/arXiv.2201.10374 PB - Arxiv; Cornell Tech CY - New York, NY AN - OPUS4-59803 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Lisec, Jan T1 - MetabolomicsBasics (R package to process and analyze metabolomics datasets) N2 - Raw data from metabolomics experiments are initially subjected to peak identification and signal deconvolution to generate raw data matrices m × n, where m are samples and n are metabolites. We describe here simple statistical procedures on such multivariate data matrices, all provided as functions in the programming environment R, useful to normalize data, detect biomarkers, and perform sample classification. KW - Software KW - Mass Spectrometry KW - R package KW - Data processing PY - 2018 UR - https://github.com/cran/MetabolomicsBasics/ PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-57854 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Beygi Nasrabadi, Hossein A1 - Skrotzki, Birgit A1 - Hanke, Thomas A1 - Eisenbart, Miriam T1 - Mechanical testing ontology N2 - The materials mechanical testing ontology (MTO) was developed by collecting the mechanical testing vocabulary from ISO 23718 standard, as well as the standardized testing processes described for various mechanical testing of materials like tensile testing, Brinell hardness test, Vickers hardness test, stress relaxation test, and fatigue testing. Confirming the ISO/IEC 21838-2 standard, MTO utilizes the Basic Formal Ontology (BFO), Common Core Ontology (CCO), Industrial Ontologies Foundry (IOF), Quantities, Units, Dimensions, and data Types ontologies (QUDT), and Material Science and Engineering Ontology (MSEO) as the upper-level ontologies. KW - Ontology KW - Mechanical testing KW - FAIR data PY - 2023 UR - http://industryportal.enit.fr/ontologies/MTO PB - National Center for Biomedical Ontology CY - Stanford AN - OPUS4-58271 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - McSAS3 N2 - McSAS3 is a refactored version of the original McSAS (see DOI 10.1107/S1600576715007347). This software fits scattering patterns to obtain size distributions without assumptions on the size distribution form. The refactored version has some neat features: - Multiprocessing is included, spread out over as many cores as number of repetitions! - Full state of the optimization is stored in an organized HDF5 state file. - Histogramming is separate from optimization and a result can be re-histogrammed as many times as desired. - SasModels allow a wide range of models to be used - If SasModels does not work (e.g. because of gcc compiler issues on Windows or Mac), an internal sphere model is supplied - Simulated data of the scattering of a special shape can also be used as a McSAS fitting model. Your models are infinite! - 2D fitting also works. KW - X-ray scattering KW - Polydispersity KW - Monte carlo KW - Scattering pattern analysis KW - Analysis approach KW - Neutron scattering KW - Automation KW - Command line PY - 2023 U6 - https://doi.org/10.6084/m9.figshare.21814128.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56787 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Muth, Thilo T1 - MassIVE MSV000089620 - Critical Assessment of MetaProteome Investigation (CAMPI): A multi-lab comparison of established workflows N2 - Metaproteomics, the study of the collective proteome within a microbial ecosystem, has substantially grown over the past few years. This growth comes from the increased awareness that it can powerfully supplement metagenomics and metatranscriptomics analyses. Although metaproteomics is more challenging than single-species proteomics, its added value has already been demonstrated in various biosystems, such as gut microbiomes or biogas plants. Because of the many challenges, a variety of metaproteomics workflows have been developed, yet it remains unclear what the impact of the choice of workflow is on the obtained results. Therefore, we set out to compare several well-established workflows in the first community-driven, multi-lab comparison in metaproteomics: the critical assessment of metaproteome investigation (CAMPI) study. In this benchmarking study, we evaluated the influence of different workflows on sample preparation, mass spectrometry acquisition, and bioinformatic analysis on two samples: a simplified, lab-assembled human intestinal sample and a complex human fecal sample. We find that the same overall biological meaning can be inferred from the metaproteome data, regardless of the chosen workflow. Indeed, taxonomic and functional annotations were very similar across all sample-specific data sets. Moreover, this outcome was consistent regardless of whether protein groups or peptides, or differences at the spectrum or peptide level were used to infer these annotations. Where differences were observed, those originated primarily from different wet-lab methods rather than from different bioinformatic pipelines. The CAMPI study thus provides a solid foundation for benchmarking metaproteomics workflows, and will therefore be a key reference for future method improvement. [doi:10.25345/C5SX64D9M] [dataset license: CC0 1.0 Universal (CC0 1.0)] KW - Benchmarking KW - Data set PY - 2021 U6 - https://doi.org/10.25345/c5sx64d9m PB - University of California CY - San Diego AN - OPUS4-58087 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Bühling, Benjamin T1 - Low-frequency ultrasound data (pulse-echo technique) with shear horizontal and longitudinal waves on the step-shaped concrete specimen “Pk266” with tendons N2 - This dataset contains raw data acquired in ultrasound measurements on a reference specimen made of concrete at Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin (Germany). The internal specimen identifier is “Pk266”. The measurements were conducted using the pulse-echo method. The upper surface of the specimen was defined as measuring area. The aim of the measurements is to determine both the geometrical dimensions (thickness) and the position of tendons to the measuring area. In addition to this, a second dataset of a second specimen with identifier is existing named “Pk050” has been acquired. Pk050 has the same geometrical dimensions and concrete recipe as Pk266 recipe but does not contain tendons [Reference: https://doi.org/10.7910/DVN/9EID5D]. KW - Ultrasound KW - Pulse echo method KW - Synthetic Aperture Focusing Technique KW - Validation KW - Elastic wave PY - 2023 U6 - https://doi.org/10.7910/DVN/NUU0WZ PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57232 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Bühling, Benjamin T1 - Low-frequency ultrasound data (pulse-echo technique) with shear horizontal and longitudinal waves on the step-shaped concrete specimen “Pk050” N2 - This dataset contains raw data acquired in ultrasound measurements on a reference specimen made of concrete at Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin (Germany). The internal specimen identifier is “Pk050”. The measurements were conducted using the pulse-echo method. The upper surface of the specimen was defined as measuring area. The aim of the measurements is to determine the geometrical dimensions (thickness) of the specimen “Pk050”. In addition to this, a dataset of a second specimen with identifier “Pk266” has been acquired. Pk266 has the same geometrical dimensions and concrete recipe as Pk050, but contains tendons [Reference: https://doi.org/10.7910/DVN/NUU0WZ]. KW - Ultrasound KW - Pulse echo method KW - Synthetic Aperture Focusing Technique KW - Validation KW - Elastic wave PY - 2023 U6 - https://doi.org/10.7910/DVN/9EID5D PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57231 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Maack, Stefan T1 - Low-frequency ultrasound data (pulse-echo technique) with shear horizontal and longitudinal waves on a reference polyamide specimen “BAM-Pk218” N2 - This dataset contains raw data observed with ultrasound measurements on a polyamide reference specimen at Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin. The internal specimen identifier is „Pk218“. The measurements were conducted using the pulse-echo method. KW - Nondestructive testing KW - Ultrasound KW - Pulse-echo technique KW - Validation KW - Reference material KW - Reconstruction algorithm PY - 2022 U6 - https://doi.org/10.7910/DVN/KVN7CY PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-54959 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Beygi Nasrabadi, Hossein A1 - Bauer, Felix A1 - Uhlemann, Patrick A1 - Rehmer, Birgit A1 - Skrotzki, Birgit T1 - KupferDigital mechanical testing datasets: Stress relaxation and low-cycle fatigue (LCF) tests N2 - The KupferDigital project deals with the development of a data ecosystem for digital materials research on the basis of ontology-based digital representations of copper and copper alloys. This document provides exemplary mechanical testing datasets for training the developed KupferDigital infrastructures. Different types of cast copper alloys were provided for this research and their mechanical testing (stress relaxation and low-cycle fatigue) was performed in the accredited materials testing laboratory, while the test results were reported according to the DIN/ISO standards and attached with the maximum possible metadata about the sample history, equipment, and calibration. The attached content file consisted of the obtained primary raw testing data as well as the secondary datasets of these tests containing the detailed metadata of mechanical testing methods. Such test data files are processed by the KupferDigital digital tools to be converted to standardized machine-readable data files. KW - Copper alloys KW - Dataset KW - Stress relaxation KW - Mechanical testing KW - Low-cycle fatigue. PY - 2024 U6 - https://doi.org/10.5281/zenodo.10820437 PB - Zenodo CY - Geneva AN - OPUS4-59665 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Beygi Nasrabadi, Hossein A1 - Bauer, Felix A1 - Tikana, Ladji A1 - Uhlemann, Patrick A1 - Thärig, Steffen A1 - Rehmer, Birgit A1 - Skrotzki, Birgit T1 - KupferDigital mechanical testing datasets N2 - The KupferDigital project aims to develop digital methods, tools, and data space infrastructures for digitalizing the entire life cycle of copper materials. The mechanical testing process is one of the main chains of such life cycles which generates lots of important testing data about the mechanical properties of the materials and their related materials and testing metadata. To train the digitalization of the mechanical testing process, different kinds of copper alloys were provided for this project, and their mechanical properties were measured by typical methods like Brinell and Vickers hardness and tensile testing. The primary raw testing data as well as the secondary datasets of these tests are provided. The detailed materials specifications, the utilized mechanical testing methods, and provided datasets are described in the content file. The test data files of heterogeneous structures are processed by the KupferDigital digital tools to be converted to standardized machine-readable data files. KW - Copper alloys KW - Dataset KW - Tensile testing KW - Mechanical testing KW - Hardness test PY - 2023 U6 - https://doi.org/10.5281/zenodo.7670582 PB - Zenodo CY - Geneva AN - OPUS4-57038 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kowarik, Stefan A1 - Pithan, L. T1 - kowarik-labs/AI-reflectivity: v0.1 N2 - AI-reflectivity is a code based on artificial neural networks trained with simulated reflectivity data that quickly predicts film parameters from experimental X-ray reflectivity curves. This project has a common root with (ML-reflectivity)[https://github.com/schreiber-lab/ML-reflectivity] and evolved in parallel. Both are linked to the following publication: Fast Fitting of Reflectivity Data of Growing Thin Films Using Neural Networks A. Greco, V. Starostin, C. Karapanagiotis, A. Hinderhofer, A. Gerlach, L. Pithan, S. Liehr, F. Schreiber, S. Kowarik (2019). J. Appl. Cryst. For an online live demonstration using a pre-trained network have a look at github. KW - Artificial neural networks KW - X-ray reflectivity PY - 2019 U6 - https://doi.org/10.5281/zenodo.3477583 PB - Zenodo CY - Geneva AN - OPUS4-51888 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Laskina, Sofya A1 - Naik, Aakash Ashok A1 - Smales, Glen Jacob A1 - George, Janine A1 - Breßler, Ingo A1 - Benner, Philipp T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction" N2 - ## Summary: This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here: ## Paper abstract: We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The ``Ultima Ratio'' strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts. KW - X-ray KW - Simulation KW - Scattering KW - MOUSE KW - Nanomaterials KW - XRD KW - SAXS KW - PDF KW - total scattering KW - 3D Fourier Transform KW - High Resolution KW - FFT PY - 2023 UR - https://doi.org/10.48550/arXiv.2303.13435 U6 - https://doi.org/10.5281/zenodo.7764044 PB - Zenodo CY - Geneva AN - OPUS4-57207 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - JaGeo/Advanced_Jobflow_Tutorial: v.0.1.0 N2 - This tutorial is aimed at developers who would like to develop workflows with Jobflow. This could include contributions to atomate2 and quacc. Jobflow workflows can also be executed with Fireworks on Supercomputers. This tutorial includes information on how to write a job for jobflows, how to connect jobs to a workflow including dynamic features and how to store job results in databases. The structure of the workflow is inspired by workflows that have been developed for atomate2 and quacc. This tutorial is also connected to google collab so that you can execute the code via their services. Please access the tutorial here: https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html KW - Automation KW - Computational Materials Science PY - 2023 UR - https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html U6 - https://doi.org/10.5281/zenodo.8004401 PB - Zenodo CY - Geneva AN - OPUS4-57588 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Lisec, Jan T1 - IsoCor N2 - Despite numerous advantages offered by hyphenation of chromatography and electrokinetic separation methods with multicollector (MC) ICP-MS for isotope analysis, the main limitation of such systems is the decrease in precision and increase in uncertainty due to generation of short transient signals. To minimize this limitation, most authors compare several isotope ratio calculation methods and establish a multi-step data processing routine based on the precision and accuracy of the methods. However, to the best of our knowledge, there is no universal data processing tool available that incorporates all important steps of the treatment of the transient signals. Thus, we introduce a data processing application (App) IsoCor that facilitates automatic calculation of isotope ratios from transient signals and eases selection of the most suitable method. The IsoCor App performs baseline subtraction, peak detection, mass bias correction, isotope ratio calculation and delta calculation. The feasibility and reliability of the App was proven by reproducing the results from isotope analysis of three elements (neodymium, mercury and sulfur) measured on-line via hyphenated systems. The IsoCor App provides trackability of the results to ensure quality control of the analysis. KW - Shiny-App KW - ICP-MS KW - Software PY - 2022 UR - https://github.com/cran/IsoCor/ PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-56307 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Gebauer, D. A1 - Gutierrez, B. A1 - Marx, S. A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Pirskawetz, Stephan A1 - Breit, W. A1 - Mechtcherine, V. A1 - Grahl, K. A1 - Thiel, T. A1 - Schickert, M. A1 - Krüger, M. T1 - Interrelated data set from nondestructive and destructive material testing of concrete compressive strength specimens N2 - This data set contains three different data types obtained from concrete specimens. For each specimen, the rebound numbers, ultrasonic data (ultrasonic velocity, time of flight), and destructive concrete strength are given. Two kind of specimen geometries were tested: cubes and drilled cores. The files are labeled according to the specimen geometry as "cube" or "core" and the type of measurement data as "compressive_strength", "rn_R" and "rn_Q" for rebound numbers as well as "us" for ultrasonic data. The ultrasonic data were generated by six independent laboratories, the rebound numbers by five independent laboratories and the destructive tests by one laboratory. The designation of each specimen establishes the relationship between the different data types. KW - Non-destructive testing KW - Rebound number KW - Ultrasonic pulse velocity KW - Compressive concrete strength KW - Interlaboratory comparison PY - 2023 U6 - https://doi.org/10.7910/DVN/AFCITK PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57499 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Gebauer, D. A1 - Beltrán Gutierrez, R. A1 - Marx, S. A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Pirskawetz, Stephan A1 - Breit, W. A1 - Mechtcherine, V. A1 - Grahl, K. A1 - Thiel, T. A1 - Schickert, M. A1 - Krüger, M. T1 - Interrelated Data Set from Nondestructive and Destructive Material Testing of Concrete Compressive Strength Specimens N2 - "This data set contains three different data types obtained from concrete specimens. For each specimen, the rebound numbers, ultrasonic data (ultrasonic velocity, time of flight), and destructive concrete strength are given. Two kind of specimen geometries were tested: cubes and drilled cores. The files are labeled according to the specimen geometry as "cube" or "core" and the type of measurement data as "compressive_strength", "rn_R" and "rn_Q" for rebound numbers as well as "us" for ultrasonic data. The ultrasonic data were generated by six independent laboratories, the rebound numbers by five independent laboratories and the destructive tests by one laboratory. The designation of each specimen establishes the relationship between the different data types." KW - Compressive Concrete Strength KW - Rebound Hammer KW - Ultrasonic Pulse Velocity PY - 2023 U6 - https://doi.org/10.7910/DVN/AFCITK PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57223 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Lisec, Jan T1 - InterpretMSSpectrum (R package to annotate mass spectra) N2 - Gas chromatography using atmospheric pressure chemical ionization coupled to mass spectrometry (GC/APCI-MS) is an emerging metabolomics platform, providing much-enhanced capabilities for structural mass spectrometry as compared to traditional electron ionization (EI)-based techniques. To exploit the potential of GC/APCI-MS for more comprehensive metabolite annotation, a major bottleneck in metabolomics, we here present the novel R-based tool InterpretMSSpectrum assisting in the common task of annotating and evaluating in-source mass spectra as obtained from typical full-scan experiments. After passing a list of mass-intensity pairs, InterpretMSSpectrum locates the molecular ion (M0), fragment, and adduct peaks, calculates their most likely sum formula combination, and graphically summarizes results as an annotated mass spectrum. Using (modifiable) filter rules for the commonly used methoximated-trimethylsilylated (MeOx-TMS) derivatives, covering elemental composition, typical substructures, neutral losses, and adducts, InterpretMSSpectrum significantly reduces the number of sum formula candidates, minimizing manual effort for postprocessing candidate lists. We demonstrate the utility of InterpretMSSpectrum for 86 in-source spectra of derivatized standard compounds, in which rank-1 sum formula assignments were achieved in 84% of the cases, compared to only 63% when using mass and isotope information on the M0 alone. We further use, for the first time, automated annotation to evaluate the purity of pseudospectra generated by different metabolomics preprocessing tools, showing that automated annotation can serve as an integrative quality measure for peak picking/deconvolution methods. As an R package, InterpretMSSpectrum integrates flexibly into existing metabolomics pipelines and is freely available from CRAN (https://cran.r-project.org/). KW - Mass Spectrometry KW - Spectra annotation KW - Software KW - R package PY - 2016 UR - https://github.com/cran/InterpretMSSpectrum/ PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-57856 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Aßmann, Norman A1 - Bühling, Benjamin T1 - Impact-echo dataset "Radarplatte" N2 - This dataset contains raw data resulting from Impact-Echo measurements at the reference conrete block "Radarplatte", located at BAM (German Federal Institute for Materials Research and Testing). This specimen has been described in detail by Niederleithinger et al. (2021), who applied muon tomography, ultrasonic echo measurements, radar and X-ray laminography to visualize its internal structure. The Impact-Echo method is based on the excitation of the zero-group-velocity frequency of the first symmetric Lamb mode of a plate-like structure, in order to assess its thickness. Numerous publication elaborate on Impact-Echo theory, examples are (Gibson and Popovics 2005, Schubert and Köhler 2008 , Abraham and Popovics 2010). The measurements have been conducted using a setup that contains only commercially available components. The setup consists of an Olson CTG-2 concrete thickness gauge (Olsen Instruments, USA) for actuation and sensing and an 8-bit NI USB-5132 digital storage oscilloscope (National Instruments, USA) combined with the Echolyst software (Schweizerischer Verein für technische Inspektionen (SVTI), Switzerland) for data acquisition. Measurements were conducted using a grid of 23x23 points with a spacing of 50 mm. At each point 8192 samples were recorded at a sampling rate of 1 MS/s. The dataset contains the (X,Y) location in mm of the individual measurement points as well as the raw measurement data at those points. The data is provided in the formats *.mir/*.mhdr (Echolyst), *.npy (Python) and *.mat (Matlab) and *.csv to ease the import in various post-processing tools. KW - Nondestructive testing KW - Impact-echo KW - S1-ZGV mode KW - Concrete PY - 2021 U6 - https://doi.org/10.7910/DVN/UNOH2U PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-53886 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Grotelüschen, Bjarne A1 - Bühling, Benjamin T1 - Impact-Echo Dataset "IE Platte" N2 - This dataset contains raw data resulting from Impact-Echo measurements at the reference concrete block "IE Platte", located at BAM (German Federal Institute for Materials Research and Testing). The specimen contains three polystyrene slabs and one polyethylene foil to act as reflectors. The specimen was produced in a three-step process. First, the base plate was cast. Second, the reflectors were taped to the base plate. Finally, the upper layer was cast on top of base plate and reflectors. A drawing is contained in the dataset. The Impact-Echo method is based on the excitation of the zero-group-velocity frequency of the first symmetric Lamb mode of a plate-like structure, in order to assess its thickness. Numerous publications elaborate on Impact-Echo theory, examples are (Gibson and Popovics 2005, Schubert and Köhler 2008 , Abraham and Popovics 2010). The measurements have been conducted using a setup that contains only commercially available components. The setup consists of an Olson CTG-2 concrete thickness gauge (Olsen Instruments, USA) for actuation and sensing and an 8-bit NI USB-5132 digital storage oscilloscope (National Instruments, USA) combined with the Echolyst software (Schweizerischer Verein für technische Inspektionen (SVTI), Switzerland) for data acquisition. Measurements were conducted using a grid of 29x29 points with a spacing of 50 mm. At each point 8192 samples were recorded at a sampling rate of 1 MS/s. The dataset contains the (X,Y) location in mm of the individual measurement points as well as the raw measurement data at those points. The data is provided in the formats *.mir/*.mhdr (Echolyst), *.npy (Python) and *.mat (Matlab) and *.csv to ease the import in various post-processing tools. KW - Concrete KW - Impact-Echo KW - Nondestructive testing PY - 2022 U6 - https://doi.org/10.7910/DVN/EH4E9G PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-55279 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schumacher, David A1 - Hohendorf, Stefan T1 - How does a Moka Pot work? 2D X-Ray video gives insights! N2 - This sequence of X-Ray images shows how one of the most common Italian moka pots actually work! The sequence starts with a completely prepared moka pot (water in the bottom part, coffee in the middle and hot plate on). During the process the water starts to boil and the steam pressure pushes the hot water through the coffee into the bassin at the top of the pot. This video sequence and additional explanations can also be found on Wikipedia. KW - X-Ray KW - Moka Pot KW - Coffee KW - Radiography KW - Espressokanne PY - 2022 U6 - https://doi.org/10.5281/zenodo.7003489 PB - Zenodo CY - Geneva AN - OPUS4-55558 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Röder, Bettina A1 - Smales, Glen Jacob T1 - High temperature in-vacuum flow-through sample holder (sandwich design version 1.1) N2 - Technical drawings and documents for building a compact, heated, vacuum compatible flow-through sample holder. This holder is in use at the BAM MOUSE instrument as well as at the I22 beamline at the Diamond Light Source (see references for instrument details). This holder has several features: - The holder can be used in vacuum environments as well as in atmosphere - It has two G 1/4" UNF fittings to attach HPLC tubing for (optionally) flowing a medium through the sample cell - There are two additional (unflowed) sample positions for backgrounds and calibrants, held at the same temperature - The low-mass design coupled with a 250W heating element can achieve heating rates of 1 degree C per second, when coupled (for example) with an Omron E5CC PID controller. - The sample holder insert can be made from various materials depending on the application. Sealing the sample from the vacuum can be achieved using kapton, teflon or Magic tape, depending on the temperature requirements. The inlet and outlet holes will need to be punctured with a needle to enable flow. - Large exit cones ensure a clear exit angle of at least 45 degrees two theta. - It has been tested with temperatures up to 400 degrees C. - Compression area has been raised and polished to ensure a good vacuum seal. KW - SAXS KW - X-ray scattering KW - Sample cell KW - Sample holder KW - Heated KW - Flow-through KW - Vacuum compatible KW - XRD KW - WAXS PY - 2023 U6 - https://doi.org/10.5281/zenodo.7501030 PB - Zenodo CY - Geneva AN - OPUS4-56777 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - Handling of orbital-resolved "ICOHPLIST.lobster" files from the software Lobster in pymatgen N2 - Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. This open-source software package powers the Materials Project. In this particular contribution, the handling of obital-resolved "ICOHPLIST.lobster" files from Lobster was implemented in the software package (github handle: @JaGeo). KW - Bonding analysis KW - Density functional theory PY - 2023 UR - https://github.com/materialsproject/pymatgen/pull/2993 PB - Zenodo CY - Geneva AN - OPUS4-57569 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Klewe, Tim A1 - Strangfeld, Christoph A1 - Ritzer, Tobias A1 - Kruschwitz, Sabine T1 - GPR Dataset of Moisture Measurements on Building Floors in Laboratory and On-Site N2 - Related work Laboratory Study: Combining Signal Features of Ground-Penetrating Radar to Classify Moisture Damage in Layered Building Floors https://doi.org/10.3390/app11198820 On-Site Study: TBA Doctoral Thesis: Non-destructive classification of moisture deterioration in layered building floors using ground penetrating radar https://doi.org/10.14279/depositonce-19306 Measurement Parameters The GPR measurements were carried out with the SIR 20 from GSSI and a 2 GHz antenna pair (bandwidth 1 GHz to 3 GHz) in common-offset configuration. Each B-Scan consists of N A-Scans, each including 512 samples of a 11 ns time window. Survey lines were recorded with 250 A-Scans/ meter, which equals a 4 mm spacing between each A-Scan No Gains were applied. Folder Description: Lab_dry, Lab_insulDamage, Lab_screedDamage - each contain 168 Measurements (B-Scans) in .csv on 84 dry floors, floors with insulation damage and screed damage. - each floor setup was measured twice on two orthogonal survey lines, indicated by _Line1_ and _Line2_ in the file name. - the file names encode the building floor setup e.g. CT50XP100 describes a 50 mm cement screed with 100 mm extruded polystyrene below - the material codes are CT: cement screed, CA: anhydrite screed, EP: expanded polystyrene, XP: extruded polystyrene, GW: glass wool, PS: perlites further information can be found in the publication https://doi.org/10.3390/app11198820 OnSite_ - 5 folders containing B-Scans on 5 different practical moisture damages - the building floor setup is encoded according to the lab with an additional measurement point numbering at the start and a damage case annotation at the end of the file name with _dry, _insulationDamage and_screedDamage File Description: B-Scans, Measurement files - no header - dimension: 512 x N data point with N beeing the number of A-Scans including 512 samples of a 11 ns time window. - survey lines were recorded with 250 A-Scans/ meter, which equals a 4 mm spacing between each A-Scan Moisture References - Moist_Reference of On-Site Locations include the columns MeasPoint: Measurement point, wt%Screed: moisture content of screed layer in mass percent; wt%Insul: moisture content of insulation layer in mass percent. References were obtained by drilling cores with 68 mm diameter in the center of each survey line. - Moist_Reference_Screed of Lab data include the columns Screed: Screed material and thickness in mm, wt%Screed moisture content of screed layer in mass percent - Moist Reference_Insul of Lab data include the columns Insulation: Insulation material and thickness in mm, water addition in l: water added to the insulation layer in liters, V%Insulation: water added to the insulation layer in volume percent, RH%: resulting relative humidy in the insulation layer during measurement. These References are only avaible for Lab measurements on insulation damages. KW - GPR KW - Material Moisture KW - Building Floors KW - Laboratory KW - On-Site PY - 2024 U6 - https://doi.org/10.5281/zenodo.10776684 PB - Zenodo CY - Geneva AN - OPUS4-59609 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schilling, Markus T1 - Full-Notch Creep Test Ontology (ontoFNCT) N2 - This is the stable version of the full-notch creep test ontology (OntoFNCT) that ontologically represents the full-notch creep test. OntoFNCT has been developed in accordance with the corresponding test standard ISO 16770:2019-09 Plastics - Determination of environmental stress cracking (ESC) of polyethylene - Full-notch creep test (FNCT). The OntoFNCT provides conceptualizations that are supposed to be valid for the description of full-notch creep tests and associated data in accordance with the corresponding test standard. By using OntoFNCT for storing full-notch creep test data, all data will be well structured and based on a common vocabulary agreed on by an expert group (generation of FAIR data) which is meant to lead to enhanced data interoperability. This comprises several data categories such as primary data, secondary data and metadata. Data will be human and machine readable. The usage of OntoFNCT facilitates data retrieval and downstream usage. Due to a close connection to the mid-level PMD core ontology (PMDco), the interoperability of full-notch creep test data is enhanced and querying in combination with other aspects and data within the broad field of materials science and engineering (MSE) is facilitated. The class structure of OntoFNCT forms a comprehensible and semantic layer for unified storage of data generated in a full-notch creep test including the possibility to record data from analysis and re-evaluation. Furthermore, extensive metadata allows to assess data quality and reliability. Following the open world assumption, object properties are deliberately low restrictive and sparse. KW - Ontology KW - Full-Notch Creep Test KW - FNCT KW - Knowledge Representation KW - Semantic Web Technologies KW - Data Structures KW - Data Management PY - 2024 UR - https://github.com/MarkusSchilling/ontoFNCT/blob/4abce82852190a5e444d302da077aa7404f433f0/ontoFNCT.ttl UR - https://raw.githubusercontent.com/MarkusSchilling/ontoFNCT/main/ontoFNCT.ttl PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-59815 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schilling, Markus A1 - Skrotzki, Birgit T1 - Full dataset of several mechanical tests on an S355 steel sheet as reference data for digital representations N2 - The dataset provided in this repository comprises data obtained from a series of characterization tests performed to a sheet of typical S355 (material number: 1.0577) structural steel (designation of steel according to DIN EN 10025-2:2019). The tests include methods for the determination of mechanical properties such as, e.g., tensile test, Charpy test and sonic resonance test. This dataset is intended to be extended by the inclusion of data obtained from further test methods. Therefore, the entire dataset (concept DOI) comprises several parts (versions), each of which is addressed by a unique version DOI. The data were generated in the frame of the digitization project Innovationplatform MaterialDigital (PMD) which, amongst other activities, aims to store data in a semantically and machine understandable way. Therefore, data structuring and data formats are focused in addition to aspects in the field of material science and engineering (MSE). Hence, this data is supposed to provide reference data as basis for experimental data inclusion, conversion and structuring (data management and processing) that leads to semantical expressivity as well as for MSE experts being generally interested in the material properties and knowledge. KW - S355 steel sheet KW - Mechanical testing KW - Tensile test KW - Charpy test KW - Microstructure analysis KW - Digital representation KW - Data management KW - Data format PY - 2022 U6 - https://doi.org/10.5281/zenodo.6778336 PB - Zenodo CY - Geneva AN - OPUS4-55141 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Andrés Arcones, Daniel A1 - Diercks, Philipp A1 - Robens-Radermacher, Annika A1 - Rosenbusch, Sjard Mathis A1 - Tamsen, Erik A1 - Tyagi, Divyansh A1 - Unger, Jörg F. T1 - FenicsXConcrete N2 - FenicsXConcrete is a Python package for the simulation of mechanical problems. The general PDE solving software FEniCSx is extended with classes describing experimental setups, mechanical problems, thermo-mechanical problems, additive manufacturing and sensors. KW - FEM KW - Fenics KW - Concrete modelling PY - 2023 UR - https://github.com/BAMresearch/FenicsXConcrete U6 - https://doi.org/10.5281/zenodo.7780757 PB - Zenodo CY - Geneva AN - OPUS4-59121 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Dittmann, Daniel T1 - Experimental raw data for "Specific adsorption sites and conditions derived by thermal decomposition of activated carbons and adsorbed carbamazepine" N2 - This is the repository of all experimental raw data used in the Scientific Reports publication "Specific adsorption sites and conditions derived by thermal decomposition of activated carbons and adsorbed carbamazepine" by Daniel Dittmann, Paul Eisentraut, Caroline Goedecke, Yosri Wiesner, Martin Jekel, Aki Sebastian Ruhl, and Ulrike Braun. It includes - overview_measurements.xlsx and overview_measurements.ods containing a list of all TGA experiments (TGA, TGA-FTIR, TED-GC-MS, and ramp-kinetics) - TED-GC-MS.zip containing gas chromatography-mass spectrometry experimtent files for the Chemstation and OpenChrom - TGA.zip containing thermogravimetric analyses raw data on evolved gas analyses experiments (TGA-FTIR and TED-GC-MS) - TGA_kinetics.zip containing thermogravimetric analyses raw data on decomposition kinetic experiments (ramp-kinetics) - TGA-FTIR.zip containing Fourier-transform infrared spectroscopy series files for OMNIC - XRF.zip containing x-ray flourescence data on elemental composition KW - Adsorption KW - Aktivkohle KW - TED-GC/MS KW - Thermoanalytik PY - 2020 U6 - https://doi.org/10.5281/zenodo.3716316 PB - Zenodo CY - Geneva AN - OPUS4-51902 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Prinz, Carsten A1 - Zimathies, Annett A1 - Emmerling, Franziska T1 - Experimantal raw data sets associated with certified reference material BAM-P116 (titanium dioxide) for comparison of nitrogen and argon sorption, available in the universal adsorption information format (AIF) N2 - These data sets serve as models for calculating the specific surface area (BET method) using gas sorption in accordance with ISO 9277. The present measurements were carried out with nitrogen at 77 Kelvin and argon at 87 Kelvin. It is recommended to use the following requirements for the molecular cross-sectional area: Nitrogen: 0.1620 nm² Argon: 0.1420 nm² Titanium dioxides certified with nitrogen sorption and additionally measured with argon for research purposes were used as sample material. The resulting data sets are intended to serve as comparative data for own measurements and show the differences in sorption behaviour and evaluations between nitrogen and argon. These data are stored in the universal AIF format (adsorption information file), which allows flexible use of the data. KW - Physisorption KW - Surface area KW - AIF KW - Argon KW - Nitrogen PY - 2023 U6 - https://doi.org/10.5281/zenodo.10199628 PB - Zenodo CY - Geneva AN - OPUS4-59102 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Moeez, A. A1 - Hörmann, Anja A1 - Breßler, Ingo T1 - Example configurations and test cases for the Python HDF5Translator framework. N2 - This is a set of use examples for the HDF5Translator framework. This framework lets you translate measurement files into a different (e.g. NeXus-compatible) structure, with some optional checks and conversions on the way. For an in-depth look at what it does, there is a blog post here. The use examples provided herein are each accompanied by the measurement data necessary to test and replicate the conversion. The README.md files in each example show the steps necessary to do the conversion for each. We encourage those who have used or adapted one or more of these exampes to create their own conversion, to get in touch with us so we may add your example to the set. KW - Measurement data conversion KW - Data conversion KW - HDF5 KW - NeXus KW - NXsas KW - Framework KW - Python PY - 2024 U6 - https://doi.org/10.5281/zenodo.10925971 PB - Zenodo CY - Geneva AN - OPUS4-59796 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Diercks, Philipp A1 - Gläser, D. A1 - Lünsdorf, O. A1 - Selzer, M. A1 - Flemisch, B. A1 - Unger, Jörg F. T1 - Evaluation of tools for describing, reproducing and reusing scientific workflows N2 - In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily complex workflows to address a specific research question. In order for peer researchers to understand, reproduce and (re)use the findings of a scientific publication, several challenges have to be addressed. For instance, the employed workflow has to be automated and information on all used software must be available for a reproduction of the results. Moreover, the results must be traceable and the workflow documented and readable to allow for external verification and greater trust. In this paper, existing workflow management systems (WfMSs) are discussed regarding their suitability for describing, reproducing and reusing scientific workflows. To this end, a set of general requirements for WfMSswere deduced from user stories that we deem relevant in the domain of computational science and engineering. On the basis of an exemplary workflow implementation, publicly hosted at GitHub (https:// this http URL), a selection of different WfMSs is compared with respect to these requirements, to support fellow scientists in identifying the WfMSs that best suit their requirements. KW - FAIR KW - Reproducibility, scientific workflow KW - Tool comparison KW - Workflow management PY - 2024 UR - https://arxiv.org/abs/2211.06429 U6 - https://doi.org/10.48550/arXiv.2211.06429 PB - Arxiv; Cornell Tech CY - New York, NY AN - OPUS4-59804 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -