TY - JOUR A1 - Aliyah, K. A1 - Prehal, C. A1 - Diercks, J. S. A1 - Diklić, N. A1 - Xu, L. A1 - Ünsal, S. A1 - Appel, C. A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Guizar-Sicairos, M. A1 - Herranz, J. A1 - Gubler, L. A1 - Büchi, F. N. A1 - Eller, J. T1 - Quantification of PEFC Catalyst Layer Saturation via In Silico, Ex Situ, and In Situ Small-Angle X-ray Scattering N2 - The complex nature of liquid water saturation of polymer electrolyte fuel cell (PEFC) catalyst layers (CLs) greatly affects the device performance. To investigate this problem, we present a method to quantify the presence of liquid water in a PEFC CL using small-angle X-ray scattering (SAXS). This method leverages the differences in electron densities between the solid catalyst matrix and the liquid water filled pores of the CL under both dry and wet conditions. This approach is validated using ex situ wetting experiments, which aid the study of the transient saturation of a CL in a flow cell configuration in situ. The azimuthally integrated scattering data are fitted using 3D morphology models of the CL under dry conditions. Different wetting scenarios are realized in silico, and the corresponding SAXS data are numerically simulated by a direct 3D Fourier transformation. The simulated SAXS profiles of the different wetting scenarios are used to interpret the measured SAXS data which allows the derivation of the most probable wetting mechanism within a flow cell electrode. KW - Polymer electrolyte fuel cell KW - Water management KW - Catalyst layer KW - Representative morphology modeling KW - Small-angle X-ray scattering KW - MOUSE KW - SAXS PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-575973 DO - https://doi.org/10.1021/acsami.3c00420 SN - 1944-8244 VL - 15 IS - 22 SP - 26538 EP - 26553 PB - ACS Publications AN - OPUS4-57597 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Aratsu, K. A1 - Takeya, R. A1 - Pauw, Brian Richard A1 - Hollamby, M.J. A1 - Kitamoto, Y. A1 - Shimizu, N. A1 - Takagi, H. A1 - Haruki, R. A1 - Adachi, S. A1 - Yagai, S. T1 - Supramolecular copolymerization driven by integrative self-sorting of hydrogen-bonded rosettes N2 - Molecular recognition to preorganize noncovalently polymerizable supramolecular complexes is a characteristic process of natural supramolecular polymers, and such recognition processes allow for dynamic self-alteration, yielding complex polymer systems with extraordinarily high efficiency in their targeted function. We herein show an example of such molecular recognition-controlled kinetic assembly/disassembly processes within artificial supramolecular polymer systems using six-membered hydrogen-bonded supramolecular complexes (rosettes). Electron-rich and poor monomers are prepared that kinetically coassemble through a temperature-controlled protocol into amorphous coaggregates comprising a diverse mixture of rosettes. Over days, the electrostatic interaction between two monomers induces an integrative self-sorting of rosettes. While the electron-rich monomer inherently forms toroidal homopolymers, the additional electrostatic interaction that can also guide rosette association allows helicoidal growth of supramolecular copolymers that are comprised of an alternating array of two monomers. Upon heating, the helicoidal copolymers undergo a catastrophic transition into amorphous coaggregates via entropy-driven randomization of the monomers in the rosette. KW - Self-assembly KW - Coaggregation KW - Scattering KW - Simulation KW - AFM PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-506555 DO - https://doi.org/10.1038/s41467-020-15422-6 VL - 11 IS - 1 SP - Article number: 1623 PB - Springer Nature AN - OPUS4-50655 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Baloh, P. A1 - Bauer, L. A1 - Bendová, A. A1 - Čermák, P. A1 - Fellner, K. A1 - Ghanathe, M. A1 - Hernández Alvarez, O. E. A1 - Hricov, Š. A1 - Jochum, J. K. A1 - Kotvytska, L. A1 - Kumar, S. A1 - Labh, A. A1 - Machovec, P. A1 - Pauw, Brian Richard A1 - Ramszová, K. A1 - Walz, E. A1 - Wild, P. T1 - An exercise in open data: Triple axis data on Si single crystal N2 - Efforts are rising in opening up science by making data more transparent and more easily available, including the data reduction and evaluation procedures and code. A strong foundation for this is the F.A.I.R. principle, building on Findability, Accessibility, Interoperability, and Reuse of digital assets, complemented by the letter T for trustworthyness of the data. Here, we have used data, which was made available by the Institute Laue-Langevin and can be identified using a DOI, to follow the F.A.I.R.+T. principle in extracting, evaluating and publishing triple axis data, recorded at IN3. KW - Open data KW - Neutron diffraction KW - Analysis KW - Open science PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-562257 DO - https://doi.org/10.48550/arXiv.2010.12086 SN - 2331-8422 SP - 1 EP - 4 PB - Cornell University CY - Ithaca, NY AN - OPUS4-56225 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chambers, M. S. A1 - Hunter, R. D. A1 - Hollamby, M. J. A1 - Pauw, Brian Richard A1 - Smith, A. J. A1 - Snow, T. A1 - Danks, A. E. A1 - Schnepp, Z. T1 - In Situ and Ex Situ X‑ray Diffraction and Small-Angle X‑ray Scattering Investigations of the Sol−Gel Synthesis of Fe3N and Fe3C N2 - Iron nitride (Fe3N) and iron carbide (Fe3C) nanoparticles can be prepared via sol−gel synthesis. While sol−gel methods are simple, it can be difficult to control the crystalline composition, i.e., to achieve a Rietveld-pure product. In a previous in situ synchrotron study of the sol−gel synthesis of Fe3N/Fe3C, we showed that the reaction proceeds as follows: Fe3O4 → FeOx → Fe3N → Fe3C. There was considerable overlap between the different phases, but we were unable to ascertain whether this was due to the experimental setup (side-on heating of a quartz capillary which could lead to thermal gradients) or whether individual particle reactions proceed at different rates. In this paper, we use in situ wide- and small-angle X-ray scattering (wide-angle X-ray scattering (WAXS) and small-angle X-ray scattering (SAXS)) to demonstrate that the overlapping phases are indeed due to variable reaction rates. While the initial oxide nanoparticles have a small range of diameters, the size range expands considerably and very rapidly during the oxide−nitride transition. This has implications for the isolation of Rietveld-pure Fe3N, and in an extensive laboratory study, we were indeed unable to isolate phasepure Fe3N. However, we made the surprising discovery that Rietveld-pure Fe3C nanoparticles can be produced at 500 °C with a sufficient furnace dwell time. This is considerably lower than the previous reports of the sol−gel synthesis of Fe3C nanoparticles. KW - Small-angle X-ray Scattering KW - SAXS KW - Diffraction KW - XRD KW - Scattering KW - Sol-gel KW - Iron nitride KW - Nanoparticles KW - Iron carbide KW - Catalyst KW - In-situ KW - Ex-situ KW - Synthesis KW - Synchrotron PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-548226 DO - https://doi.org/10.1021/acs.inorgchem.1c03442 VL - 61 IS - 18 SP - 6742 EP - 6749 PB - ACS Publications CY - Washington AN - OPUS4-54822 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Deumer, J. A1 - Pauw, Brian Richard A1 - Marguet, S. A1 - Skroblin, D. A1 - Taché, O. A1 - Krumrey, M. A1 - Gollwitzer, C. T1 - Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye’s scattering formula N2 - A versatile software package in the form of a Python extension, named CDEF (computing Debye’s scattering formula for extraordinary form factors), is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open-source software DEBYER for efficient evaluation of Debye’s scattering formula to calculate the SAXS pattern (https://github.com/j-from-b/CDEF). If self-correlation of the scattering signal is not omitted, the quasi-random distribution provides faster convergence compared with a true-random distribution of the scatterers, especially at higher momentum transfer. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. The implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors and verified with another implementation, the SPONGE, based on a similar principle with fewer approximations. Additionally, the SPONGE coupled to McSAS3 allows one to retrieve information on the uncertainty of the size distribution using a Monte Carlo uncertainty estimation algorithm. KW - X-ray scattering KW - SAXS KW - Non-spherical nanoparticles KW - Nanoparticles KW - Nanomaterials KW - Debye scattering equation KW - Simulation KW - Data fitting PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-557652 DO - https://doi.org/10.1107/S160057672200499X VL - 55 IS - Pt 4 SP - 993 EP - 1001 PB - International Union of Crystallography CY - Chester, England AN - OPUS4-55765 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Fritzsche, Sven A1 - Pauw, Brian Richard A1 - Weimann, Christiane A1 - Sturm, Heinz T1 - First of its kind: A test artifact for direct laser writing N2 - With femtosecond-laser direct writing (fs-LDW) maturing in all aspects as a manufacturing technology, a toolset for quality assurance must be developed. In this work we introduce a first of its kind test artifact. Test artifacts are standardized 3D models with specific geometric features to evaluate the performance of writing parameters. Test artifacts are already common in other 3D additive manufacturing technologies e.g. selective laser melting. The test artifact introduced in this work was developed in particular to accommodate the high geometrical resolution of fs-LDW structures and the limited possibilities to examine the resulting structure. Geometric accuracy, surface adhesion as well as confocal Raman spectroscopy results were considered when evaluating the design of the test artifact. We will explain the individual features and design considerations of our fs-LDW test artifact. The difference between two slicers, Cura and 3DPoli, and the implications on measured feature sizes and the general shape is quantified. The measured geometries are used to derive a general design guide for a specific combination of photoresists, laser power and scanning speed and to analyze the geometric accuracy of a structure produced using these guidelines. The shown test artifact is publicly available as STL file on GitHub (https://github.com/BAMresearch/2PP-TestArtifact) and in the supplement. KW - Laser direct writing KW - Multi photon lithography KW - Reference material KW - Raman spectroscopy KW - Confocal raman imaging KW - Slicers KW - Open data on zenodo PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-580951 DO - https://doi.org/10.1088/1361-6501/acc47a VL - 34 IS - 7 SP - 1 EP - 14 PB - IOP Science AN - OPUS4-58095 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fritzsche, Sven 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 - JOUR A1 - Henning, L. M. A1 - Müller, J. T. A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Schmidt, J. A1 - Bekheet, M. F. A1 - Gurlo, A. A1 - Simon, U. T1 - Hierarchically porous and mechanically stable monoliths from ordered mesoporous silica and their water filtration potential N2 - Mechanically stable structures with interconnected hierarchical porosity combine the benefits of both small and large pores, such as high surface area, pore volume, and good mass transport capabilities. Hence, lightweight micro-/meso-/macroporous monoliths are prepared from ordered mesoporous silica COK-12 by means of spark plasma sintering (SPS, S-sintering) and compared to conventionally (C-) sintered monoliths. A multi-scale model is developed to fit the small angle X-ray scattering data and obtain information on the hexagonal lattice parameters, pore sizes from the macro to the micro range, as well as the dimensions of the silica population. For both sintering techniques, the overall mesoporosity, hexagonal pore ordering, and amorphous character are preserved. The monoliths' porosity (77–49%), mesopore size (6.2–5.2 nm), pore volume (0.50–0.22 g cm-3 ), and specific surface area (451–180 m2 g-1) decrease with increasing processing temperature and pressure. While the difference in porosity is enhanced, the structural parameters between the C-and S-sintered monoliths are largely converging at 900 C, except for the mesopore size and lattice parameter, whose dimensions are more extensively preserved in the S-sintered monoliths, however, coming along with larger deviations from the theoretical lattice. Their higher mechanical properties (biaxial strength up to 49 MPa, 724 MPa HV 9.807 N) at comparable porosities and ability to withstand ultrasonic treatment and dead-end filtration up to 7 bar allow S-sintered monoliths to reach a high permeance (2634 L m-2 h-1 bar-1), permeability (1.25 x 10^-14 m2), and ability to reduce the chemical oxygen demand by 90% during filtration of a surfactant-stabilized oil in water emulsion, while indicating reasonable resistance towards fouling. KW - SAXS KW - Hierarchically porous KW - Silica KW - Water filtration PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-555928 DO - https://doi.org/10.1039/D2NA00368F SN - 2516-0230 SP - 1 EP - 17 PB - Royal Society of Chemistry CY - Cambridge AN - OPUS4-55592 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hunter, R. D. A1 - Hayward, E. C. A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Kulak, A. A1 - Guan, S. A1 - Schnepp, Z. T1 - The effect of nitrogen on the synthesis of porous carbons by iron-catalyzed graphitization N2 - This paper reports a systematic study into the effect of nitrogen on iron-catalyzed graphitization of biomass. Chitin, chitosan, N-acetylglucosamine, gelatin and glycine were selected to represent nitrogen-rich saccharides and amino-acid/polypeptide biomass precursors. The materials were pyrolyzed with an iron catalyst to produce carbons with a wide range of chemical and structural features such as mesoporosity and nitrogen-doping. Many authors have reported the synthesis of nitrogen-doped carbons by pyrolysis and these have diverse applications. However, this is the first systematic study of how nitrogen affects pyrolysis of biomass and importantly the catalytic graphitization step. Our data demonstrates that nitrogen inhibits graphitization but that some nitrogen survives the catalytic graphitization process to become incorporated into various chemical environments in the carbon product. KW - Graphitization KW - Nanoparticles KW - Nanocomposite KW - Porous carbon KW - Nitrogen KW - Scattering PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-575351 DO - https://doi.org/10.1039/d3ma00039g VL - 4 SP - 2070 EP - 2077 PB - Royal Society of Chemistry AN - OPUS4-57535 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Krauss, S. W. A1 - Eckardt, M. A1 - Will, J. A1 - Spiecker, E. A1 - Siegel, R. A1 - Dulle, M. A1 - Schweins, R. A1 - Pauw, Brian Richard A1 - Senker, J. A1 - Zobel, M. T1 - H-D-isotope effect of heavy water affecting ligand-mediated nanoparticle formation in SANS and NMR experiments N2 - An isotopic effect of normal (H2O) vs. heavy water (D2O) is well known to fundamentally affect structure and chemical properties of proteins, for instance. Here we correlate results from small angle X-ray and neutron scattering (SAXS, SANS) with high-resolution scanning transmission electron microscopy to track the evolution of CdS nanoparticle size and crystallinity from aqeuous solution in presence of the organic ligand ethylenediaminetetraacetate (EDTA) at room temperature in both H2O and D2O. We provide evidence via SANS experiments that exchanging H2O by D2O impacts nanoparticle formation by changing the equilibria and dynamics of EDTA clusters in solution as investigated by nuclear magnetic resonance. The colloidal stability of the CdS nanoparticles, covered by a layer of [Cd(EDTA)]2- complexes, is significantly reduced in D2O despite the strong stabilizing effect of EDTA in suspensions of normal water. Hence, conclusions about nanoparticle formation mechanisms from D2O solutions can bare limited transferability to reactions in normal water due to isotopic effects, which thus need to be discussed for contrast match experiments. KW - General Materials Science KW - Quantum dots KW - CdS KW - Deuterium KW - X-ray scattering KW - MOUSE PY - 2023 DO - https://doi.org/10.1039/D3NR02419A SN - 2040-3364 VL - 15 IS - 40 SP - 16413 EP - 16424 PB - Royal Society of Chemistry (RSC) AN - OPUS4-58294 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - The dark side of science N2 - This talk explores the various ways in which bad science can proliferate in the current academic environment, and what can be done to recognize and (maybe) correct it. T2 - Better with Scattering workshop 2020 CY - BAM, Berlin, Germany DA - 16.03.2020 KW - Scientific rigor KW - Academic fraud KW - Academic metrics PY - 2020 AN - OPUS4-51017 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - The Dark Side of Science N2 - An overview of the dark side of science: what it is, how it occurs, and what you can do to understand it and fight for the light side. T2 - First training event of the ITN-Project GW4SHM CY - Online meeting DA - 23.11.2020 KW - Scientific rigor KW - Scientific misconduct KW - Data manipulation KW - Image manipulation PY - 2020 AN - OPUS4-51830 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - The Dark side of Science N2 - We all may have started out as bright-eyed students trying to do science to the best of our abilities, but over time, some of us have gradually drifted to the dark side. The dark side of science has an impressive publication rate in high-ranking journals, good success with funding agencies, and rocks the world with stellar findings. Unfortunately, these findings aren't real, either by accident or on purpose. As the presenter and his colleagues found, trying to correct or even dispute any of these findings in literature is a supremely complex and time-consuming effort. With no recent reduction in the frequency of such false findings, it is up to us to try to stem the flow. Besides looking at examples, we need to understand the underlying driving forces behind this dark scientific movement. By combining this understanding with a refresher of the core scientific principles, we can then develop the necessary argumentative tools and mechanisms that may prevent our own slide down the slippery slope. This talk will therefore start out with several entertaining examples of probably accidental, as well as definitely deliberate, false scientific findings in literature (and in particular in the field of materials research). We will then take a brief look at the possible causes for these developments, after which some tools will be presented that can help both the fresh as well as the well-seasoned scientist to rise up against the dark side. T2 - DGM special event (invited lecture) CY - Online meeting DA - 23.06.2021 KW - Scientific fraud KW - Reproducibility crisis KW - Bad science KW - Scientific method KW - Publication pressure PY - 2021 AN - OPUS4-53274 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 - VIDEO A1 - Pauw, Brian Richard T1 - The SAXS platform at BAM N2 - Presentation of the Small-Angle X-Ray Scattering intrument at BAM (Berlin - Germany). More information about SAXS is available on Brian Pauw's long-running SAXS blog: https://lookingatnothing.com/ KW - X-ray scattering KW - MOUSE KW - Instrumentation KW - SAXS KW - Laboratory PY - 2021 UR - https://www.youtube.com/watch?v=OjYToZQTsqo PB - YouTube, LLC CY - San Bruno, CA, USA AN - OPUS4-53358 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 - CONF A1 - Pauw, Brian Richard T1 - Everything SAXS Part 1: Introduction, Sample Requirements and Measurement "Space" N2 - This talk for the Swiss Society for Crystallography (SSCr) workshop on SAXS will introduce scattering from various angles, focusing in particular on: - Information content of X-ray scattering experiments, three entry points… - An introduction to Fourier Transforms - Sample criteria, compatibility, and selection - Key indicators of a measurement – where is the information? - Key indicators of measurement quality - Experiment planning, the basics T2 - Topical workshop of the Swiss Society for Crystallography CY - Zurich, Switzerland DA - 08.09.2023 KW - X-ray scattering KW - Data stewardship KW - Measurement science KW - MOUSE KW - Holistic experiment approaches PY - 2023 AN - OPUS4-58235 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Everything SAXS Part 2: Data Processing, Workflow and Pitfalls N2 - The second talk for the Swiss Society for Crystallography (SSCr) workshop on SAXS will highlight the data processing challenges, holistic experimental workflow developments, and the pitfalls. In particular, the following items will be addressed: - The importance of data processing and estimating uncertainty - A universal correction pipeline – away with the headaches, at least for this step! - Experiment planning part 2, some tips and advice to improve your corrected data. - Sample preparation, background selection, some tips and advice to improve your corrected data. - Automate for your mental well-being; electronic logbooks, measurement catalogs and workflow management software - Life on the edge: several pitfalls to avoid… T2 - Topical workshop of the Swiss Society for Crystallography CY - Zurich, Switzerland DA - 08.09.2023 KW - X-ray scattering KW - MOUSE KW - Data processing KW - Uncertainties KW - Pitfalls PY - 2023 AN - OPUS4-58236 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard 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 - CONF A1 - Pauw, Brian Richard T1 - The Dark Side of Science (2023 edition) N2 - An introductory lecture on the Dark Side of Science; what it is, why it exists, and what can be done to fight it. This lecture illuminates the increasing prevalence of fraudulent scientific work (e.g. faked data, manipulated images, paper mills) with plenty of examples and sources. The second section expands on the driving forces that caused this phenomenon to emerge, largely driven by pressures from management, peers and the researcher themselves. The third section expands on methods and tools that can be used to educate and arm oneself against this phenomenon. The 2023 edition includes new examples of larger fraudulent bodies of work emerging, and the problems posed by the arrival of LLMs. T2 - Lecture series on "Information management" CY - Berlin, Germany DA - 27.11.2023 KW - Research fraud KW - Scientific misconduct KW - Paper mills KW - Metrics-driven science KW - Image manipulation KW - Faked research PY - 2023 AN - OPUS4-58925 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -