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 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp 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 DO - 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 A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp 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 DO - 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 A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp 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 DO - 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 - Ueltzen, Katharina A1 - George, Janine T1 - Bonding analysis results for "Chemical ordering and magnetism in face-centered cubic CrCoNi alloy" N2 - This repository contains the code and data to produce the results of chapter IIIC. Covalent bonding analysis for L12/L10 type configurations of the publication Chemical ordering and magnetism in face-centered cubic CrCoNi alloy by Sheuly Ghosh et al. KW - Magnetism KW - Bonding Analysis KW - Medium Entropy Alloys PY - 2024 DO - https://doi.org/10.5281/zenodo.11104874 PB - Zenodo CY - Geneva AN - OPUS4-59987 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Liepold, Philipp A1 - Kromm, Arne A1 - Kannengießer, Thomas T1 - Semantic Segmentation for Hot Cracking N2 - The images in this dataset are light microscope images of the surfaces of modified Varestraint-Transvarestraint test samples. The training images show the surface of a tungsten inert gas weld with possible hot cracks. The dataset is intended for use in training crack segmentation networks. This database consists of images in .png format. The training images were taken in 24-bit, 3-color channels with an optical light microscope (Keyence). The corresponding mask images are 8-bit grayscale images, where 255-valued pixels (white) denote crack areas and 0-valued pixels (black) denote non-cracked areas. This dataset was created manually with the help of a self-written segmentation program based on OpenCV. I used it to train networks based on ViT, ConvNeXt, U-Net, and EfficientNet architectures. The images were taken at magnifications of 50x and 100x. The dataset is structured as follows: Wire → Magnification (50, 100) → Data (train, mask = label) → Numbered images (1, 2, 3, …) (There may be missing numbers. The reasons are: 1) I did not take images of all surfaces if they were not cracked, and 2) the 100x magnification images were taken at a later point, by which time some samples had already been prepared for further evaluation, so no images could be taken.) For every image number in train, there is an equivalent number in mask with the same image size (but a different channel size, since train is 3-channel color and mask is single-channel). There is no fixed image size (h × w). If you want to train a network, I recommend either rescaling or taking sub-images for both the training and mask sets, or using architectures that can handle varying input sizes. The research project " Evaluation of design-induced solidification cracks during welding of high-strength fine-grained structural steels" is funded by the Federal Ministry of Economics and Climate Protection as part of the "Industrial Collective Research" programme on the basis of a resolution of the German Bundestag. This project IGF 01IF21837N FE 1 / P 1516 from the Research Association for steel Application (FOSTA), Düsseldorf, is carried out at Bundesanstalt für Materialforschung und -prüfung. KW - CNN KW - Segmentation KW - Hot cracking KW - AI PY - 2025 DO - https://doi.org/10.5281/zenodo.16919144 PB - Zenodo CY - Geneva AN - OPUS4-64031 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 DO - 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 - Liehr, Sascha T1 - ANNforPAT - Artificial Neural Networks for Process Analytical Technology N2 - This code accompanies the paper "Artificial neural networks for quantitative online NMR spectroscopy" published in Analytical and Bioanalytical Chemistry (2020). KW - Artificial neural networks KW - Automation KW - Online NMR spectroscopy KW - Process industry KW - Real-time process monitoring PY - 2020 UR - https://github.com/BAMresearch/ANNforPAT PB - GitHub CY - San Francisco AN - OPUS4-54481 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Electric Safety Interlock N2 - This interlock is designed to prevent electrical shock from high voltage (>60V) equipment. While the general safety interlock can be generically applied, this particular example employs an external vacuum-activated switch. It is for safeguarding human operations inside a vacuum sample chamber while the chamber doors are open. The circuit is closed (output is active) when a sufficient level of vacuum is reached, i.e. when all accessible openings are necessarily closed. The initial application is to interrupt power to a 220V, 250W heating cartridge (itself mounted inside a small sample holder with potentially exposed contacts) when the sample chamber is open. The external circuit can be modified to use different interlock mechanisms as needed. Note that the external interlock circuit is only a single circuit (with two signal lines) and thus is not protected against external shorts. To accomodate a range of safety interlocks, the 4-pin M12 connector is wired as follows: Pin 1 (Brown): +24V for power supply, max current 0.6A Pin 2 (White): Safety interlock system signal 1 (0 or 24V) Pin 3 (Blue) : Safety interlock system signal 2 (0 or 24V) Pin 4 (Black): 0V for power supply The safety is interlocked (output active) when both signal pins are set high (24V), with sufficient current to activate the two relays. Pin 1 and 4 can be used to power safety hardware (such as light curtains or proximity detectors) with 24VDC up to a current of 0.6A. A larger power supply can be installed when higher currents are needed, while staying within the current limits imposed by the wiring cross-section. KW - Electric Safety Interlock KW - MOUSE KW - 60-230V PY - 2023 DO - https://doi.org/10.6084/m9.figshare.22265920.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-57138 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 DO - 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 "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 DO - 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 - 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 DO - 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 - 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 DO - 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 - 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 DO - 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 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 DO - 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 - 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 DO - 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 DO - 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 - 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 DO - 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 - 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 DO - 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 - 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 DO - 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 - Sprachmann, J. T1 - Datasets of Antiaromatic COFs associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes" N2 - X-ray scattering and sorption data associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes". X-ray scattering data is provided for COF and POP materials, including data from stability tests, as three-column ascii files with columns q (nm-1), I (m-1) and uncertainty on I, as well as being provided in 2θ. KW - X-ray scattering KW - SAXS KW - Covalent Organic Frameworks KW - Antiaromaticity KW - MOUSE PY - 2023 DO - https://doi.org/10.5281/zenodo.7509377 PB - Zenodo CY - Geneva AN - OPUS4-56868 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 DO - 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 - Lisec, Jan T1 - CorMID - Correct Mass Isotopologue Distribution Vectors N2 - The investigation of metabolic fluxes and metabolite distributions within cells by means of tracer molecules is a valuable tool to unravel the complexity of biological systems. Technological advances in mass spectrometry (MS) technology such as atmospheric pressure chemical ionization (APCI) coupled with high resolution (HR), not only allows for highly sensitive analyses but also broadens the usefulness of tracer-based experiments, as interesting signals can be annotated de novo when not yet present in a compound library. However, several effects in the APCI ion source, i.e., fragmentation and rearrangement, lead to superimposed mass isotopologue distributions (MID) within the mass spectra, which need to be corrected during data evaluation as they will impair enrichment calculation otherwise. Here, we present and evaluate a novel software tool to automatically perform such corrections. We discuss the different effects, explain the implemented algorithm, and show its application on several experimental datasets. This adjustable tool is available as an R package from CRAN. KW - Mass Spectrometry KW - Software KW - R package KW - Mass Isotopomer Distribution KW - Flux Analysis PY - 2022 UR - https://github.com/cran/CorMID/ PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-56442 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Sommerfeld, Thomas A1 - Koch, Matthias A1 - Mauch, Tatjana A1 - Jung, Christian A1 - Riedel, Juliane A1 - Lisec, Jan T1 - CRM BAM-A001 eCerto data file N2 - Data file (RData) containing measurement data recorded during the production process of the Certified Reference Material BAM-A001 containing Polycyclic Aromatic Hydrocarbons (PAH) in olive oil. The data can be most conveniently openend using the Shiny-App eCerto which is accessible at https://www.bam.de/eCerto. KW - Certified reference material KW - Mass spectrometry KW - Olive oil KW - Aromatic hydrocarbons KW - Reference data PY - 2023 UR - https://doi.org/10.5281/zenodo.8380870 DO - https://doi.org/10.5281/zenodo.8380869 PB - Zenodo CY - Geneva AN - OPUS4-58488 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Deumer, J. A1 - Andresen, Elina T1 - SAXS data of bipyramidal LiYF4 nanoparticles N2 - SAXS data of bipyramidal LiYF4 nanoparticles synthesized by the Federal Institute for Materials Research and Testing (BAM) and measured by the Physikalisch-Technische Bundesanstalt (PTB) at the synchrotron facility Bessy II, Berlin, Germany. KW - Reference data set KW - Simulation KW - Reference material KW - Upconversion nanoparticles KW - Particle number concentration KW - SAXS PY - 2024 DO - https://doi.org/10.5281/zenodo.13691409 PB - Zenodo CY - Geneva AN - OPUS4-62134 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Lisec, Jan T1 - fioRa N2 - R package providing a wrapper for the python module 'FIORA' as well as a 'shiny'-App to facilitate data processing and visualization. 'FIORA' allows to predict Mass-Spectra based on the SMILES code of chemical compounds. It is described in the Nature Communications article by Nowatzky et al. (2025). KW - Mass Spectrometry PY - 2025 UR - https://github.com/cran/fiora/ PB - GitHub CY - San Francisco AN - OPUS4-64663 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Bustamante, Joana A1 - Naik, Aakash A1 - Ueltzen, Katharina A1 - George, Janine A1 - Ertural, Christina T1 - Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study. DFT-part N2 - This repository contains computational data supporting the manuscript titled *“Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study”* It includes raw data for vibrational properties, elastic properties and Bonding analysis. KW - DFT KW - QHA KW - Lattice thermal conductivity KW - Grüneisen parameter PY - 2025 DO - https://doi.org/10.5281/zenodo.17399975 PB - Zenodo CY - Geneva AN - OPUS4-64671 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Bustamante, Joana A1 - Naik, Aakash A1 - Ueltzen, Katharina A1 - Ertural, Christina A1 - George, Janine T1 - Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study. N2 - This repository includes raw data for bonding analysis and lattice thermal conductivity using MLIP-MACE-MP03b, supporting the manuscript “Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study” KW - DFT KW - LOBSTER KW - Lattice thermal conductivity KW - MLIP PY - 2025 DO - https://doi.org/10.5281/zenodo.17397456 PB - Zenodo CY - Geneva AN - OPUS4-64674 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Stawski, Tomasz A1 - Miliute, Aiste T1 - Structural Refinement of ZrV₂O₇ with Negative Thermal Expansion Using Pair Distribution Function Analysis N2 - This repository contains Python scripts specifically developed for structural refinement of Zirconium Vanadate (ZrV₂O₇), a material known for its negative thermal expansion (NTE). The scripts implement Pair Distribution Function (PDF) analysis to refine crystal structures directly from experimental X-ray diffraction (XRD) data. The refinement workflow is built around the DiffPy-CMI library, enhanced with custom functionalities tailored for ZrV₂O₇ and similar oxide materials. KW - Zirconium vandate KW - Total scattering KW - Pair distribution function KW - Structure refinement PY - 2025 DO - https://doi.org/10.5281/zenodo.15395752 PB - Zenodo CY - Geneva AN - OPUS4-64750 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Grandel, Jonas T1 - Harmonic phonon dataset N2 - Phonon Dataset calculated with DFT PBE and the foundational MACE-MP-0b3 model. The data are presented and discussed in the following publication: https://doi.org/10.1063/5.0297006 KW - Phonon KW - MACE KW - DFT PY - 2025 UR - https://github.com/ACEsuit/mace-foundations PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-64747 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Strobl, Dominic A1 - Unger, Jörg F. A1 - Chady, G. A1 - Klawoon, Alexander A1 - Pittner, Andreas A1 - Rethmeier, Michael A1 - Robens-Radermacher, Annika T1 - Efficient bead-on-plate weld model for parameter estimation towards effective wire arc additive manufacturing simulation N2 - Despite the advances in hardware and software techniques, standard numerical methods fail in providing real-time simulations, especially for complex processes such as additive manufacturing applications. A real-time simulation enables process control through the combination of process monitoring and automated feedback, which increases the flexibil- ity and quality of a process. Typically, before producing a whole additive manufacturing structure, a simplified experiment in form of a bead-on- plate experiment is performed to get a first insight into the process and to set parameters suitably. In this work, a reduced order model for the transient thermal problem of the bead-on-plate weld simulation is devel- oped, allowing an efficient model calibration and control of the process. The proposed approach applies the proper generalized decomposition (PGD) method, a popular model order reduction technique, to decrease the computational effort of each model evaluation required multiple times in parameter estimation, control and optimization. The welding torch is modeled by a moving heat source, which leads to difficulties separating space and time, a key ingredient in PGD simulations. A novel approach for separating space and time is applied and extended to 3D problems allowing the derivation of an efficient separated representation of the tem- perature. The results are verified against a standard finite element model showing excellent agreement. The reduced order model is also leveraged in a Bayesian model parameter estimation setup, speeding up calibrations and ultimately leading to an optimized real-time simulation approach for welding experiment using synthetic as well as real measurement data. KW - Ermüdung PY - 2023 DO - https://doi.org/10.5281/zenodo.7456813 PB - Zenodo CY - Geneva AN - OPUS4-59651 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 - Lisec, Jan T1 - ABID N2 - In order to automate the spectral comparison for larger libraries of antibodies, we developed the online software ABID 2.0. This open-source software determines the number of matching peptides in the fingerprint spectra. We propose that publications and other documents critically relying on monoclonal antibodies with unknown amino acid sequences should include at least one antibody fingerprint. By fingerprinting an antibody in question, its identity can be confirmed by comparison with a library spectrum at any time and context. KW - Software KW - Antibody KW - MALDI PY - 2022 UR - https://github.com/BAMresearch/ABID PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-56192 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 - 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 - Nowatzky, Yannek T1 - Fiora: Source Data for Training and Testing N2 - This repository contains source data for training and testing the Fiora model (see GitHub and DOI: 10.5281/zenodo.14651774). As part of the Fiora study (Nowatzky et al., 2025), which introduces a GNN-based fragmentation algorithm for simulating MS/MS spectra, this dataset enables the reproduction of the study’s findings and the training of new spectral prediction models. KW - Bioinformatics KW - Mass spectrometry KW - Machine Learning PY - 2025 DO - https://doi.org/10.5281/zenodo.14782249 PB - Zenodo CY - Geneva AN - OPUS4-64587 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Li, Yong A1 - Hu, Kaixiong A1 - Lilleodden, Erica T. A1 - Huber, Norbert T1 - Datasets for structural and mechanical properties of nanoporous networks from FIB reconstruction N2 - This dataset includes 3D tomographic reconstruction image files, volume mesh files for finite element simulations, and data on the structural and mechanical properties of nanoporous gold (NPG) structures. It serves as a supplement to a dataset paper, with the corresponding DOI provided in the “Related Identifiers” section. Detailed descriptions of the data, as well as the procedures for their preparation and curation, are presented in that paper. The base material, nanoporous gold, was fabricated via a dealloying process and has a solid fraction of approximately 0.30. NPG samples with ligament sizes ranging from 20 nm to 400 nm were prepared through dealloying and subsequent thermal annealing. Tomographic TIFF files were obtained via Focused Ion Beam/Scanning Electron Microscopy (FIB/SEM) 3D reconstruction, with the procedure detailed in Philosophical Magazine (2016, 96(32–34), 3322–3335). Based on the 3D image data, new simulations and analyses were performed. The resulting structural and mechanical property data of nanoporous gold are reported for the first time in the dataset paper and are archived here. This dataset provides a valuable database for the study of nanoporous network materials and can be reused for numerical simulations, additive manufacturing, and machine learning applications within the materials science community. KW - Nanoporous gold KW - Dealloying KW - Coarsening KW - FIB/SEM tomography KW - Connectivity KW - Finite element KW - Volume mesh KW - Young’s modulus KW - Yield stress KW - Poisson’s ratio PY - 2025 DO - https://doi.org/10.15480/882.15230 PB - Technische Universität Hamburg Open Research CY - Hamburg AN - OPUS4-64534 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Lecompagnon, Julien T1 - Thermographic Reference Dataset: Experimentally simulated Gaussian-shaped internal defects in GFRP N2 - We introduce a thermographic reference dataset consisting of 100 experimentally recorded temperature fields that replicate defect-like heat signatures in glass fiber reinforced polymer (GFRP) composites. Instead of relying on the fabrication of numerous damaged specimens, the dataset was generated by directly imprinting defect signatures onto an intact laminate using a near-infrared laser projector with spatial light modulation. The projected patterns are derived from parameterized Gaussian distributions, enabling systematic variation in defect size, shape, and orientation. The resulting steady-state thermal responses were captured with infrared thermography, providing high-resolution temperature distribution measurements for each case. This novel approach ensures that the heat transfer physics are preserved experimentally, while no special samples with different defects need to be manufactured to acquire datasets for different defect parameters. The dataset is ultimately designed as a resource for the benchmarking of thermographic non-destructive testing techniques, the validation of numerical heat transfer simulations, and the training of data-driven algorithms for defect detection in composite materials. KW - Thermography KW - Temperature KW - Composites KW - GFRP KW - Reference Data KW - Laser Projector KW - Nondestructive Testing PY - 2025 DO - https://doi.org/10.5281/zenodo.17378681 PB - Zenodo CY - Geneva AN - OPUS4-64472 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Lisec, Jan A1 - Sommerfeld, Thomas A1 - Riedel, Juliane A1 - Mauch, Tatjana A1 - Koch, Matthias T1 - CRM BAM-B003 eCerto data file N2 - Data file (RData) containing measurement data recorded during the production process of the Certified Reference Material BAM-B003 containing per- and polyfluoroalkyl substances (PFAS) in textiles. The data can be most conveniently openend using the Shiny-App eCerto which is accessible at https://www.bam.de/eCerto. KW - Certified reference material KW - Mass spectrometry KW - PFAS PY - 2025 DO - https://doi.org/10.5281/zenodo.15907581 PB - Zenodo CY - Geneva AN - OPUS4-64544 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fabry, Çağtay A1 - Hirthammer, Volker A1 - Scherer, Martin K. T1 - weldx-widgets: advanced visualisation and jupyter widgets for weldx N2 - This package provides advanced visualisation and interactive widgets for the weldx core package. KW - Weldx KW - Welding KW - Research data KW - Visualisation PY - 2025 DO - https://doi.org/10.5281/zenodo.17790485 PB - Zenodo CY - Geneva AN - OPUS4-64973 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fabry, Çağtay T1 - pytcs: a TwinCAT Scope text export file reader N2 - A Python package for reading exported TwinCAT Scope Files. Export your TwinCAT Scope .svdx files to .txt/.csv and read them into Python. KW - Python KW - TwinCAT Scope KW - File reader KW - File format KW - Measurement data PY - 2025 DO - https://doi.org/10.5281/zenodo.17791125 PB - Zenodo CY - Geneva AN - OPUS4-64975 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Han, Ying T1 - Segmented primary phases of Al-alloy EN AW-2618A in the T61 state using synchrotron computed tomography N2 - The video file contains data from a synchrotron computed tomography measurement of the primary phases of the Al-alloy EN AW-2618A in the T61 state. The volume fraction of the primary phases was determined. KW - Aluminum alloy KW - EN AW-2618A KW - Computed tomography KW - Primary phases PY - 2024 DO - https://doi.org/10.5281/zenodo.12730717 PB - Zenodo CY - Geneva AN - OPUS4-60657 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Hodoroaba, Vasile-Dan T1 - BAM reference data - EDS raw data of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a) N2 - EDS spectra of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided. KW - EDS KW - Titania nanoparticles KW - BAM reference data PY - 2021 DO - https://doi.org/10.5281/zenodo.4986420 PB - Zenodo CY - Geneva AN - OPUS4-52833 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Bennet, Francesca A1 - Hodoroaba, Vasile-Dan T1 - BAM reference data - SEM raw data for the particles size distribution of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a) N2 - SEM raw images of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided together with the particle size distribution of the minimum Feret Diameter extracted from the given images. KW - SEM KW - Titania nanoparticles KW - Particle size distribution KW - BAM reference data PY - 2021 DO - https://doi.org/10.5281/zenodo.5007367 PB - Zenodo CY - Geneva AN - OPUS4-52836 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ávila Calderón, Luis Alexander A1 - Matzak, Kathrin A1 - Olbricht, Jürgen A1 - Dolabella Portella, Pedro A1 - Skrotzki, Birgit T1 - BAM Reference Data: High Temperature Tensile Data of Single-Crystal Ni-Based Superalloy CMSX-6 N2 - This publication provides comprehensive metadata and test results of tensile tests at elevated temperature according to DIN EN ISO 6892-2:2018-09 on the single crystal Ni-based superalloy CMSX-6 at T = 980 °C. The tests were performed in an ISO 17025-accredited test laboratory. The calibrations of measuring equipment are documented, meet the requirements of the measurement standard, and are metrologically traceable. The provided data were audited and are BAM reference data. KW - Digitalisierung KW - Referenzdaten KW - CMSX-6 KW - Zugversuch KW - NFDI-MatWerk KW - Ni-Basis-Superlegierung PY - 2025 DO - https://doi.org/10.5281/zenodo.17846616 PB - Zenodo CY - Geneva AN - OPUS4-65338 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Sonntag, Nadja A1 - Jürgens, M. A1 - Uhlemann, Patrick A1 - Skrotzki, Birgit A1 - Olbricht, Jürgen T1 - Datasets for Service-Like Creep-Fatigue Experiments on Grade P92 Steel N2 - The dataset contains experimental mechanical data from complex service-like creep-fatigue experiments performed isothermally at 620 °C and a low strain amplitude of 0.2 % on tempered martensite-ferritic grade P92 steel. The data sets in text file format provide cyclic deformation (min. and max. stresses) and the total (hysteresis) data of all recorded fatigue cycles for three different creep-fatigue experiments: 1) a standard relaxation fatigue (RF) test with symmetrical dwell times of three minutes introduced at minimum and maximum strain, 2) a fully strain-controlled service-like relaxation (SLR) test combining these three-minute peak strain dwells with a 30-minute dwell in between at zero strain, and 3) a partly stress-controlled service-like creep (SLC) test combining the three-minute peak strain dwells with 30-minute dwells at constant stress. Further information on data and data acquisition, analysis, and experimental details are given in “Experimental Data from Service-Like Creep-Fatigue Experiments on Grade P92 Steel”, submitted to Data in Brief. Additional analyses of these datasets, as well as experimental findings and discussions are presented in “Creep-Fatigue of P92 in Service-Like Tests with Combined Stress- and Strain-Controlled Dwell Times”, submitted to International Journal of Fatigue. KW - Creep-fatigue KW - Stress relaxation KW - Dwell-Fatigue KW - Tempered martensite-ferritic steel PY - 2022 DO - https://doi.org/10.5281/zenodo.7198218 PB - Zenodo CY - Geneva AN - OPUS4-55995 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Janssen, Jan A1 - George, Janine A1 - Geiger, Julian A1 - Bercx, Marnik A1 - Wang, Xing A1 - Ertural, Christina A1 - Schaarschmidt, Joerg A1 - Ganose, Alex M. A1 - Pizzi, Giovanni A1 - Hickel, Tilmann A1 - Neugebauer, Joerg T1 - A Python workflow definition for computational materials design N2 - Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow exchange format to share workflows between Python-based WfMS, currently AiiDA, jobflow, and pyiron. This development is motivated by the similarity of these three Python-based WfMS, that represent the different workflow steps and data transferred between them as nodes and edges in a graph. With the PWD, we aim at fostering the interoperability and reproducibility between the different WfMS in the context of Findable, Accessible, Interoperable, Reusable (FAIR) workflows. To separate the scientific from the technical complexity, the PWD consists of three components: (1) a conda environment that specifies the software dependencies, (2) a Python module that contains the Python functions represented as nodes in the workflow graph, and (3) a workflow graph stored in the JavaScript Object Notation (JSON). The first version of the PWD supports directed acyclic graph (DAG)-based workflows. Thus, any DAG-based workflow defined in one of the three WfMS can be exported to the PWD and afterwards imported from the PWD to one of the other WfMS. After the import, the input parameters of the workflow can be adjusted and computing resources can be assigned to the workflow, before it is executed with the selected WfMS. This import from and export to the PWD is enabled by the PWD Python library that implements the PWD in AiiDA, jobflow, and pyiron. KW - Automation KW - Workflows KW - Materials Design KW - Multi-scale simulation KW - Digitalization PY - 2025 DO - https://doi.org/10.5281/zenodo.15516179 PB - Zenodo CY - Geneva AN - OPUS4-63233 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Breitenbach, Romy A1 - Gerrits, Ruben A1 - Dementyeva, Polina A1 - Knabe, Nicole A1 - Schumacher, Julia A1 - Feldmann, Ines A1 - Radnik, Jörg A1 - Ryo, M. A1 - Gorbushina, Anna T1 - Data for "The role of extracellular polymeric substances of fungal biofilms in mineral attachment and weathering" N2 - Data for the publication "The role of extracellular polymeric substances of fungal biofilms in mineral attachment and weathering" (https://doi.org/10.1038/s41529-022-00253-1). It includes: - The Summary of the EPS concentration, EPS sugar components and EPS linkages. - The Summary of the XPS analysis of freeze-dried biofilm samples of all strains. - The Summary of the pH, Mg, SI and Fe concentration, biomass and olivine dissolution rate for each time point of all dissolution experiments. KW - Biofilms PY - 2022 DO - https://doi.org/10.26272/opus4-54901 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-54901 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 DO - 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 - 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 DO - 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 - 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 DO - 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 - Hahn, Marc Benjamin T1 - BioSAXS models for TOPAS/Geant4 N2 - Models for TOPAS/Geant4 to estimate the microscopic dose received by biomolecules during bioSAXS experiments. 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). KW - TOPAS KW - TOPAS-nBio KW - Geant4 KW - Geant4-DNA KW - MCS KW - Microdosimetry KW - Protein KW - Proteins KW - Particle scattering KW - G5P KW - GV5 KW - SAXS KW - Monte-Carlo simulation KW - Dosimetry KW - Micorscopic dose-damage relation PY - 2022 UR - https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry DO - https://doi.org/10.26272/opus4-55751 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-55751 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ávila Calderón, Luis A1 - Schriever, Sina T1 - BAM Reference Data: Creep of Single-Crystal Ni-Based Superalloy CMSX-6 N2 - This publication provides comprehensive metadata and test results of constant force creep tests according to DIN EN ISO 204:2019-4 on the single crystal Ni-based superalloy CMSX-6 at T = 980 °C and initial stresses between 140 MPa and 230 MPa. The tests were carried out in an accredited test laboratory using calibrated measuring equipment. The data were audited and are BAM reference data. KW - NFDI-MatWerk KW - Digitalisierung KW - CMSX-6 KW - Creep KW - Reference Data KW - Referenzdaten KW - Ni-Based Superalloy PY - 2024 DO - https://doi.org/10.5281/zenodo.13937986 PB - Zenodo CY - Geneva AN - OPUS4-61649 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -