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 -