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 - Pauw, Brian Richard T1 - dataMerge V0.1 - A statistics-aware binning and merging backend N2 - A tool for merging and/or rebinning single or multiple datasets to achieve a lower point density with best possible statistics. highly scriptable, CLI, no GUI Version 0.1: works but could do with a cleanup. Weighting by uncertainty currently always on, but should be optional for use as an azimuthal or radial averager KW - X-ray science KW - Image averaging KW - Dataset merging KW - Photon counting detectors KW - SAXS KW - SANS KW - X-ray scattering KW - X-ray diffraction PY - 2022 DO - https://doi.org/10.6084/m9.figshare.21591360 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56340 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Stawski, Tomasz A1 - Smales, Glen Jacob A1 - Scoppola, E. A1 - Jha, D. A1 - Morales, L. F. G. A1 - Moya, A. A1 - Wirth, R. A1 - Pauw, Brian Richard A1 - Emmerling, Franziska A1 - Van Driessche, A. E. S. T1 - Supplementary data set for "Seeds of imperfection rule the mesocrystalline disorder in natural anhydrite single crystals" N2 - In recent years, we have come to appreciate the astounding intricacy of the formation process of minerals from ions in aqueous solutions. In this context, a number of studies have revealed that nucleation in the calcium sulfate system is non-classical, involving the aggregation and reorganization of nanosized prenucleation particles. In a recent work we have shown that this particle-mediated nucleation pathway is actually imprinted in the resultant single micron-sized CaSO4 crystals. This property of CaSO4 minerals provides us with an unique opportunity to search for evidence of non-classical nucleation pathways in geological environments. In particular, we focused on the quintessential single crystals of anhydrite extracted from the Naica mine in Mexico. We elucidated the growth history from this mineral sample by mapping growth defects at different length scales. Based on these data we argue that the nano-scale misalignment of the structural sub-units observed in the initial calcium sulfate crystal seed propagate through different length-scales both in morphological, as well as strictly crystallographic aspects, eventually causing the formation of large mesostructured single crystals of anhydrite. Hence, the nanoparticle mediated nucleation mechanism introduces a 'seed of imperfection', which leads to a macroscopic single crystal, in which its fragments do not fit together at different length-scales in a self-similar manner. Consequently, anisotropic voids of various sizes are formed with very well-defined walls/edges. But, at the same time the material retains its essential single crystal nature. These findings shed new light on the longstanding concept of crystal structure. KW - Calcium sulfate KW - Mesocrystal KW - Anhydrite PY - 2021 DO - https://doi.org/10.5281/zenodo.4943234 PB - Zenodo CY - Geneva AN - OPUS4-53765 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - Set of technical drawings, associated with manuscript entitled: "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes" N2 - This is a set of drawings accompanying the submitted paper entitled "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes". The parts described herein will combine with commercial off-the-shelf components to build a high precision pair of rotation stages for accurate measurement of scattering angles with a sub-microradian precision. KW - X-ray scattering KW - USAXS KW - ultra-small-angle X-ray scattering KW - technical drawings KW - module KW - extension PY - 2021 DO - https://doi.org/10.5281/zenodo.4604703 PB - Zenodo CY - Geneva AN - OPUS4-52547 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - 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 - 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 T1 - The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution. N2 - Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files. Features: - Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output. - Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook. - Outputs scattering patterns in absolute units if the contrast is set. - A Gaussian size distribution is available, where the relative scaling of objects for each repetion can be varied. Recommended to be used with limited width (max. 10%) to avoid artefacts. - Writes results with settings to an archival HDF5 file. Application examples: This software has been used in several studies to date. For example, it has been used here to simulate a model scattering pattern for a cuboid shape, which was then fed forward into the McSAS3 analysis program for analyzing scattering patterns of polydisperse cuboids. A second use is here, where it was used for the modeling of flattened helices. In this paper, scattering pattern features could be matched with particular morphological changes in the structure. Lastly, this paper has an example where it was used to validate the analytical analysis model, and explore the realistic limits of application of the analytical model. KW - Software KW - Scattering pattern analysis KW - Scattering pattern simulation KW - X-ray KW - Neutron KW - Command-line interface KW - Scattering pattern KW - STL file input KW - Python KW - Arbitrary shapes PY - 2023 DO - https://doi.org/10.6084/m9.figshare.21857130.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56815 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - 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 - 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 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 - Fritzsche, S. A1 - Weimann, Christiane A1 - Pauw, Brian Richard A1 - Sturm, Heinz T1 - 2PP-TestArtifact N2 - This repository contains a test artifact (TA), also called test structure, designed for two-photon polymerization (also known as Direct Laser Writing (DLW) or Two/Multi-photon lithography (2PA/MPA)). Test artifacts can be used to compare structures, to check options used by the slicer, check the state of the 2PP machine itself or to get a construction guidelines for a certain combination of power, velocity and settings. The associated paper can be found here: https://dx.doi.org/10.1088/1361-6501/acc47a General ideas behind the test artifact: 1. optimized for 2PP-DLW 2. should be fast and easy to analyse with optical microscopy or 3. scanning electron microscopy without tilt. 3. short time to fabricate 4. include a reasonable amount of different features 5. bulk and small structures on the substrate KW - Reference structure KW - Calibration structure KW - Test structure KW - Laser writing KW - Two-photon polymerization KW - 3D printing KW - Additive manufacturing KW - Microprinting KW - Multi-photon light structuring PY - 2023 DO - https://doi.org/10.6084/m9.figshare.22285204.v2 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-57165 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Complete set of raw and processed datasets, as well as associated Jupyter notebooks for analysis, associated with manuscript entitled: "The MOUSE project: a practical approach for obtaining traceable, wide-range X-ray scattering information" N2 - This dataset is a complete set of raw, processed and analyzed data, complete with Jupiter notebooks, associated with the manuscript mentioned in the title. In the manuscript, we provide a "systems architecture"-like overview and detailed discussions of the methodological and instrumental components that, together, comprise the "MOUSE" project (Methodology Optimization for Ultrafine Structure Exploration). Through this project, we aim to provide a comprehensive methodology for obtaining the highest quality X-ray scattering information (at small and wide angles) from measurements on materials science samples. KW - X-ray scattering KW - Measurement methodology KW - Traceability derivation KW - Multi-scale measurements KW - Systems architecture KW - Nanomaterials PY - 2020 DO - https://doi.org/10.5281/zenodo.4312953 PB - Zenodo CY - Geneva AN - OPUS4-51825 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Szymoniak, Paulina T1 - Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite" N2 - Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite", by Paulina Szymoniak, Brian R. Pauw, Xintong Qu, and Andreas Schönhals. Datasets are in three-column ascii (processed and azimuthally averaged data) from a Xenocs NanoInXider SW instrument. Monte-Carlo analyses were performed using McSAS 1.3.1, other analyses are in the Python 3.7 worksheet. Graphics and result tables are output by the worksheet. KW - Small angle scattering KW - X-ray scattering KW - Nanocomposite KW - Polymer nanocomposite KW - Boehmite KW - Analysis KW - SAXS/WAXS PY - 2020 DO - https://doi.org/10.5281/zenodo.4321087 PB - Zenodo CY - Geneva AN - OPUS4-51829 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Hörmann, Anja T1 - Trinamic TMCL IOC for exposing Trinamics motor controllers to EPICS CA N2 - Trinamic TMCL IOC is a Python package designed for controlling stepper motors connected to a Trinamic board using the TMCL language (all boards supported by PyTrinamic should now work, has been tested on the TMCM 6110 and the TMCM 6214). Since it is implementing the TMCL protocol, it should be easy to adapt to other Trinamic motor controller boards. This package assumes the motor controller is connected over a machine network via a network-to-serial converter, but the underlying PyTrinamic package allows for other connections too. This allows the control of attached motors via the EPICS Channel-Access virtual communications bus. If EPICS is not desired, plain Pythonic control via motion_control should also be possible. An example for this will be provided in the example.ipynb Jupyter notebook. This package leverages Caproto for EPICS IOCs and a modified PyTrinamic library for the motor board control, and interfaces between the two via an internal set of dataclasses. Configuration for the motors and boards are loaded from YAML files (see tests/testdata/example_config.yaml). The modifications to PyTrinamic involved extending their library with a socket interface. This was a minor modification that should eventually find its way into the official package (a pull request has been submitted). KW - Instrumentation KW - Motor controller KW - EPICS KW - Channel access KW - Instrument control KW - Laboratory automation PY - 2024 DO - https://doi.org/10.5281/zenodo.10792593 PB - Zenodo CY - Geneva AN - OPUS4-59624 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Moeez, A. A1 - Hörmann, Anja A1 - Breßler, Ingo T1 - Example configurations and test cases for the Python HDF5Translator framework. N2 - This is a set of use examples for the HDF5Translator framework. This framework lets you translate measurement files into a different (e.g. NeXus-compatible) structure, with some optional checks and conversions on the way. For an in-depth look at what it does, there is a blog post here. The use examples provided herein are each accompanied by the measurement data necessary to test and replicate the conversion. The README.md files in each example show the steps necessary to do the conversion for each. We encourage those who have used or adapted one or more of these exampes to create their own conversion, to get in touch with us so we may add your example to the set. KW - Measurement data conversion KW - Data conversion KW - HDF5 KW - NeXus KW - NXsas KW - Framework KW - Python PY - 2024 DO - https://doi.org/10.5281/zenodo.10925971 PB - Zenodo CY - Geneva AN - OPUS4-59796 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Hörmann, Anja A1 - Moeez, Abdul A1 - Breßler, Ingo T1 - BAMresearch/HDF5Translator: A Framework for translating and transforming data between HDF5 files N2 - HDF5Translator is a Python framework for translating and transforming data between HDF5 files. It supports operations like unit conversion, dimensionality adjustments, and subtree copying, making it suitable for managing and manipulating a wide range of scientific datasets. KW - Measurement data conversion KW - Data conversion KW - HDF5 KW - NeXus KW - NXsas KW - Framework KW - Python KW - Methodology PY - 2024 DO - https://doi.org/10.5281/zenodo.10927639 PB - Zenodo CY - Geneva AN - OPUS4-59797 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Wolf, Jako A1 - Stawski, Tomasz A1 - Smales, Glen Jacob A1 - Thünemann, Andreas A1 - Emmerling, Franziska T1 - SI Files for "Towards automation of the polyol process for the synthesis of silver nanoparticles" N2 - The graphml file: reaction_graph_AgNP.graphml is included. It contains topological information (Fig. 1 in the main text) about the reaction setup and metadata with reaction condtions. It used by the Python API used to control the Chemputer. SAXS reports. The complete report sheets generated by McSAS are included. They contain extended information characterising the size distributions and the fitting parameters. NP3_I: saxs_report_NP3_I.pdf NP3_II: saxs_report_NP3_II.pdf NP3_III: saxs_report_NP3_III.pdf NP3_IV: saxs_report_NP3_IV.pdf NP5_I: saxs_report_NP5_I.pdf NP5_II: saxs_report_NP5_II.pdf NP5_III: saxs_report_NP5_III.pdf KW - Automated synthesis KW - Silver KW - Nanoparticles PY - 2022 DO - https://doi.org/10.5281/zenodo.5910614 PB - Zenodo CY - Geneva AN - OPUS4-55197 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Raw and processed X-ray scattering datasets for: "Entering a new dimension in powder processing for advanced ceramics shaping" N2 - This dataset is a complete set of raw, processed and analyzed data, associated with the manuscript mentioned in the title. All associated metadata and processing history has been added. Particle size distribution analyses using McSAS are included as well. The samples consisted of a 4.2 mass% dispersion of yttria-stabilized zirconia nanoparticles in a cross-linked matrix. The measurements show a good dispersion with minimal agglomeration. The wide-angle region shows diffraction information consistent with zirconia. KW - X-ray scattering KW - Nanocomposite KW - Ceramic microprinting KW - Yttria-stabilized zirconia KW - SAXS KW - Nanomaterials KW - Two-photon polymerization KW - Transparency KW - Mechanical testing PY - 2023 DO - https://doi.org/10.5281/zenodo.7498647 PB - Zenodo CY - Geneva AN - OPUS4-56766 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard T1 - Technical Drawings for The MOUSE Modular Sample Holder N2 - OpenSCAD, STL and technical drawings for the Modular sample holder designed primarily for use with The MOUSE instruments. This modular sample holder can be used in conjunction with the following: - Capillary flow-cell for liquid samples (10.5281/zenodo.7499421) - 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.7499416 PB - Zenodo CY - Geneva AN - OPUS4-56775 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -