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 - Hoevelmann, J. A1 - Stawski, T. M. A1 - Besselink, R. A1 - Freeman, H. M. A1 - Dietmann, K. M. A1 - Mayanna, S. A1 - Pauw, Brian Richard A1 - Benning, L. G. T1 - A template-free and low temperature method for the synthesis of mesoporous magnesium phosphate with uniform pore structure and high surface area N2 - Mesoporous phosphates are a group of nanostructured materials with promising applications, particularly in biomedicine and catalysis. However, their controlled synthesis via conventional template-based routes presents a number of challenges and limitations. Here, we show how to synthesize a mesoporous Magnesium phosphate with a high surface area and a well-defined pore structure through thermal decomposition of a crystalline struvite (MgNH4PO4·6H2O) precursor. In a first step, struvite crystals with various morphologies and sizes, ranging from a few micrometers to several millimeters, had been synthesized from supersaturated aqueous solutions (saturation index (SI) between 0.5 and 4) at ambient pressure and temperature conditions. Afterwards, the crystals were thermally treated at 70–250 °C leading to the release of structurally bound water (H2O) and ammonia (NH3). By combining thermogravimetric analyses (TGA), scanning and transmission electron microscopy (SEM, TEM), N2 sorption analyses and small- and wide-angle X-ray scattering (SAXS/WAXS) we show that this decomposition process results in a pseudomorphic transformation of the original struvite into an amorphous Mg-phosphate. Of particular importance is the fact that the final material is characterized by a very uniform mesoporous structure with 2–5 nm wide pore channels, a large specific surface area of up to 300 m2 g−1 and a total pore volume of up to 0.28 cm3 g−1. Our struvite decomposition method is well controllable and reproducible and can be easily extended to the synthesis of other mesoporous phosphates. In addition, the so produced mesoporous material is a prime candidate for use in biomedical applications considering that Magnesium phosphate is a widely used, non-toxic substance that has already shown excellent biocompatibility and biodegradability. KW - Struvite KW - SAXS KW - Scattering KW - Nanoporous KW - Geology PY - 2019 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-477130 DO - https://doi.org/10.1039/c8nr09205b VL - 11 IS - 14 SP - 6939 EP - 6951 PB - Royal Society of Chemistry AN - OPUS4-47713 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hollamby, M. J. A1 - Aratsu, K. A1 - Pauw, Brian Richard A1 - Rogers, S. E. A1 - Smith, A. J. A1 - Yamauchi, M. A1 - Lin, X. A1 - Yagai, S. T1 - Simultaneous SAXS and SANS Analysis for the Detection of Toroidal Supramolecular Polymers Composed of Noncovalent Supermacrocycles in Solution N2 - Molecular self-assembly primarily occurs in solution. To better understand this process, techniques capable of probing the solvated state are consequently required. Smallangle scattering (SAS) has a proven ability to detect and characterize solutions, but it is rarely applied to more complex assembly shapes. Here, small-angle X-ray and neutron scattering are applied to observe toroidal assemblies in solution. Combined analysis confirms that the toroids have a core–shell structure, with a p-conjugated core and an alkyl shell into which solvent penetrates. The dimensions determined by SAS agree well with those obtained by (dried-state) atomic force microscopy. Increasing the number of naphthalene units in the molecular building block yields greater rigidity, as evidenced by a larger toroid and a reduction in solvent penetration into the shell. The detailed structural analysis demonstrates the applicability of SAS to monitor complex solution-based selfassembly. KW - Nanorings KW - Self-assembly KW - Small-angle scattering KW - Supramolecular chemistry KW - Toroids PY - 2016 DO - https://doi.org/10.1002/anie.201603370 SN - 1433-7851 SN - 1521-3773 IS - 128 SP - 10044 EP - 10047 PB - Wiley-VCH Verlag GmbH CY - Weinheim AN - OPUS4-37144 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Huang, J. A1 - Tarábek, J. A1 - Kulkarni, R. A1 - Wang, Cui A1 - Dračínský, M. A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Resch-Genger, Ute A1 - Bojdys, M. J. T1 - A π-conjugated, covalent phosphinine framework N2 - Structural modularity of polymer frameworks is a key advantage of covalent organic polymers, however, only C, N, O, Si and S have found their way into their building blocks so far. Here, we expand the toolbox available to polymer and materials chemists by one additional nonmetal, phosphorus. Starting with a building block that contains a λ⁵‐phosphinine (C₅P) moiety, we evaluate a number of polymerisation protocols, finally obtaining a π‐conjugated, covalent phosphinine‐based framework (CPF‐1) via Suzuki‐Miyaura coupling. CPF‐1 is a weakly porous polymer glass (72.4 m2 g‐1 N2 BET at 77 K) with green fluorescence (λmax 546 nm) and extremely high thermal stability. The polymer catalyzes hydrogen evolution from water under UV and visible light irradiation without the need for additional co‐catalyst at a rate of 33.3 μmol h‐¹ g‐¹. Our results demonstrate for the first time the incorporation of the phosphinine motif into a complex polymer framework. Phosphinine‐based frameworks show promising electronic and optical properties that might spark future interest in their applications in light‐emitting devices and heterogeneous catalysis. KW - Phosphinine KW - Fully aromatic frameworks KW - Suzuki-Miyaura coupling KW - Polymers KW - Fluorescence KW - Small-angle scattering PY - 2019 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-485330 DO - https://doi.org/10.1002/chem.201900281 SP - 2 EP - 10 PB - Wiley VCH-Verlag CY - Weinheim AN - OPUS4-48533 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 A1 - Smales, Glen Jacob T1 - A quick intro to our NeXus format… N2 - A brief introduction is given into our data collection and organization procedure, and why we have settled on the HDF5-based NeXus format for describing experimental data. The links between NeXus and the SciCat data catalog is also provided, showing how the NeXus metadata is automatically added as searchable metadata in the catalog. T2 - NFDI NeXus Workshop CY - Online meeting DA - 17.03.2022 KW - Data management KW - Measurement organization KW - Measurement data KW - NFDI KW - FAIR KW - Open access KW - Data mining KW - Data tagging KW - Automated data tagging PY - 2022 AN - OPUS4-54823 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 - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - What is in X-ray scattering Data? An overview of features. N2 - During the Better with Scattering 2021 workshop, we discuss what information can be obtained from an X-ray scattering pattern. Examples of structural features and their physical expression in scattering patterns are demonstrated. T2 - Better with Scattering workshop 2021 CY - Online meeting DA - 29.11.2021 KW - Scattering KW - SAXS KW - X-ray scattering KW - Data analysis KW - Data interpretation KW - Fourier transforms PY - 2021 AN - OPUS4-54011 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - X-ray Scattering for Nanostructure Quantification, and the Quest for the Perfect Experiment N2 - Compared to the clear, real-space images you can get from electron microscopy, X-ray scattering patterns are rather featureless. These patterns, however, contain structural information from all of the material structure illuminated by the X-ray beam. With this technique, you can measure nanoparticle dispersions, catalysts, composites, MOF powders, battery materials, light metal alloys and gels to reveal information on the structural features found within these materials. We have even measured many such materials for several research groups from the University of Birmingham, revealing structure features in the sub-nm to the micrometer range. Measuring an X-ray scattering pattern is relatively easy, but measuring a high-quality, useful pattern requires significant effort and good laboratory organization. Such laboratory organization can help address the reproducibility crisis in science, and easily multiply the scientific output of a laboratory, while greatly elevating the quality of the measurements. We have demonstrated this for small- and wide-angle X-ray scattering in the MOUSE project (Methodology Optimization for Ultrafine Structure Exploration) [1]. With the MOUSE, we have combined: a) a comprehensive and highly automated laboratory workflow with b) a heavily modified X-ray scattering instrument. This combination allows us to collect fully traceable scattering data, within a well-documented, FAIR-compliant data flow (akin to what is found at the more automated synchrotron beamlines). With two full-time researchers, our lab collects and interprets thousands of datasets, on hundreds of samples, for dozens of projects per year, supporting many users along the entire process from sample selection and preparation, to the analysis of the resulting data. T2 - School of Chemistry Seminars CY - Birmingham, UK DA - 10.11.2021 KW - X-ray scattering KW - MOUSE KW - Instrumentation KW - SAXS KW - Methodology KW - Nanostructure PY - 2021 UR - https://www.youtube.com/watch?v=N2kY4wbqeM4 AN - OPUS4-53810 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - How to manage a modern X-ray scattering lab – a modest example N2 - Introduction A good laboratory organization can help address the reproducibility crisis in science, and easily multiply the scientific output of a laboratory, while greatly elevating the quality of the measurements. We have demonstrated this for small- and wide-angle X-ray scattering in the MOUSE project (Methodology Optimization for Ultrafine Structure Exploration). In the MOUSE, we have combined: a) a comprehensive laboratory workflow with b) a heavily modified, highly automated X-ray scattering instrument. This combination allows us to collect fully traceable scattering data, with a well-documented data flow (akin to what is found at the more automated beamlines). With two full-time researchers, the lab collects and interprets thousands of datasets, on hundreds of samples for dozens of projects per year, supporting many users along the entire process from sample selection and preparation, to the analysis of the resulting data. While these numbers do not light a candle to those achieved by our hardworking compatriots at the synchrotron beamlines, the laboratory approach does allow us to continually modify and fine-tune the integral methodology. So for the last three years, we have incorporated e.g. FAIR principles, traceability, automated processing, data curation strategies, as well as a host of good scattering practices into the MOUSE system. We have concomitantly expanded our purview as specialists to include an increased responsibility for the entire scattering aspect of the resultant publications. This ensures full exploitation of the data quality, whilst avoiding common pitfalls. Talk scope This talk will present the MOUSE project as implemented to date, and will introduce foreseeable upgrades and changes. These upgrades include better pre-experiment sample scattering predictions to filter projects on the basis of their suitability, exploitation of the measurement database for detecting long-term changes and automated flagging of datasets, extending the measurement range through an Ultra-SAXS module, and enhancing MC fitting with sample scattering simulations for better matching of odd-shaped scatterers. T2 - 2021 joint virtual meeting of the African Light Source (AfLS), the African Physical Society (AfPS), and Pan African Conference on Crystallography (ePCCr) CY - Online meeting DA - 15.11.2021 KW - X-ray scattering KW - MOUSE KW - Instrumentation KW - SAXS KW - Methodology KW - Laboratory management KW - Databases KW - Data management KW - Data catalog KW - Scicat PY - 2021 UR - https://events.saip.org.za/event/170/contributions/7619/ AN - OPUS4-53811 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 - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - The Meticulous Approach: Fully traceable X-ray scattering data via a comprehensive lab methodology N2 - To find out if experimental findings are real, you need to be able to repeat them. For a long time, however, papers and datasets could not necessarily include sufficient details to accurately repeat experiments, leading to a reproducibility crisis. It is here, that the MOUSE project (Methodology Optimization for Ultrafine Structure Exploration) tries to implement change – at least for small- and wide-angle X-ray scattering (SAXS/WAXS). In the MOUSE project, we have combined: a) a comprehensive laboratory workflow with b) a heavily modified, highly automated Xenocs Xeuss 2.0 instrumental component. This combination allows us to collect fully traceable scattering data, with a well-documented data flow (akin to what is found at the more automated beamlines). With two full-time researchers, the lab collects and interprets thousands of datasets, on hundreds of samples for dozens of projects per year, supporting many users along the entire process from sample selection and preparation, to the analysis of the resulting data. While these numbers do not light a candle to those achieved by our hardworking compatriots at the synchrotron beamlines, the laboratory approach does allow us to continually modify and fine-tune the integral methodology. So for the last three years, we have incorporated e.g. FAIR principles, traceability, automated processing, data curation strategies, as well as a host of good scattering practices into the MOUSE system. We have concomitantly expanded our purview as specialists to include an increased responsibility for the entire scattering aspect of the resultant publications, to ensure full exploitation of the data quality, whilst avoiding common pitfalls. This talk will discuss the MOUSE project1 as implemented to date, and will introduce foreseeable upgrades and changes. These upgrades include better pre-experiment sample scattering predictions to filter projects on the basis of their suitability, exploitation of the measurement database for detecting long-term changes and automated flagging of datasets, and enhancing MC fitting with sample scattering simulations for better matching of odd-shaped scatterers. T2 - S4SAS CY - Online meeting DA - 01.09.2021 KW - X-ray scattering KW - Methodology KW - MOUSE KW - Data organization KW - Automation KW - Traceability PY - 2021 AN - OPUS4-53273 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 - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Better with Scattering Part 1: Fundamentals of X-ray scattering N2 - Today's speaker is a young scientist whose research on all aspects of small-angle scattering has taken him from his birthplace in Netherlands, to Denmark, Japan and now Germany. His research has led to a new method and software for scattering pattern analysis, a comprehensive set of data corrections together with the Diamond Light Source, and a new ultra-SAXS plug-in instrument. For the last few years, he has been working on a comprehensive and universal methodology to get high-quality X-ray scattering measurements for any sample, using his new instrument at the institute. This instrument has now been heavily modified both in hardware and software, so that it can deliver better data. These developments are always driven by interesting collaborations with materials researchers and other scientists. As a joint member he has published works on a wide variety of materials, including self-assembled structures in liquids, composite materials and porous carbon catalysts. He has also been very active in outreach, for example by co-organizing an online lecture series called ‘#the Light Stuff’ on scattering and diffraction, running the ‘looking at nothing’ weblog, hosting a yearly introductory scattering course, and he has many scattering-related lectures available on YouTube. Our distinguished speaker is Dr. Brian Richard Pauw from the Federal Institute for Materials Research and Testing in Germany. I proudly invite Dr. Pauw to begin his talk T2 - The first training course on the principles & application of X-ray scattering in nanomaterials CY - Online meeting DA - 28.04.2021 KW - X-ray scattering KW - Methodology KW - MOUSE KW - Introduction KW - Theory PY - 2021 AN - OPUS4-53275 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Better with Scattering Part 2: Nanostructural investigations with X-ray scattering N2 - Today's speaker is a young scientist whose research on all aspects of small-angle scattering has taken him from his birthplace in Netherlands, to Denmark, Japan and now Germany. His research has led to a new method and software for scattering pattern analysis, a comprehensive set of data corrections together with the Diamond Light Source, and a new ultra-SAXS plug-in instrument. For the last few years, he has been working on a comprehensive and universal methodology to get high-quality X-ray scattering measurements for any sample, using his new instrument at the institute. This instrument has now been heavily modified both in hardware and software, so that it can deliver better data. These developments are always driven by interesting collaborations with materials researchers and other scientists. As a joint member he has published works on a wide variety of materials, including self-assembled structures in liquids, composite materials and porous carbon catalysts. He has also been very active in outreach, for example by co-organizing an online lecture series called ‘#the Light Stuff’ on scattering and diffraction, running the ‘looking at nothing’ weblog, hosting a yearly introductory scattering course, and he has many scattering-related lectures available on YouTube. Our distinguished speaker is Dr. Brian Richard Pauw from the Federal Institute for Materials Research and Testing in Germany. I proudly invite Dr. Pauw to begin his talk. T2 - The first training course on the principles & application of X-ray scattering in nanomaterials CY - Online meeting DA - 28.04.2021 KW - X-ray scattering KW - Methodology KW - MOUSE KW - Practical examples KW - Automation KW - Data organization PY - 2021 AN - OPUS4-53276 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - The Human Factor: Results of a Data Analysis Round Robin N2 - How much do we, the small-angle scatterers, influence the results of an investigation? What uncertainty do we add by our human diversity in thoughts and approaches, and is this significant compared to the uncertainty from the instrumental measurement factors? After our previous Round Robin on data collection, we know that many laboratories can collect reasonably consistent small-angle scattering data on easy samples1. To investigate the next, human component, we compiled four existing datasets from globular (roughly spherical) scatterers, each exhibiting a common complication, and asked the participants to apply their usual methods and toolset to the quantification of the results https://lookingatnothing.com/index.php/archives/3274). Accompanying the datasets was a modicum of accompanying information to help with the interpretation of the data, similar to what we normally receive from our collaborators. More than 30 participants reported back with volume fractions, mean sizes and size distribution widths of the particle populations in the samples, as well as information on their self-assessed level of experience and years in the field. While the Round Robin is still underway (until the 25th of April, 2022), the initial results already show significant spread in the results. Some of these are due to the variety in interpretation of the meaning of the requested parameters, as well as simple human errors, both of which are easy to correct for. Nevertheless, even after correcting for these differences in understanding, a significant spread remains. This highlights an urgent challenge to our community: how can we better help ourselves and our colleagues obtain more reliable results, how could we take the human factor out of the equation, so to speak? In this talk, we will introduce the four datasets, their origins and challenges. Hot off the press, we will summarize the anonymized, quantified results of the Data Analysis Round Robin. (Incidentally, we will also see if a correlation exists between experience and proximity of the result to the median). Lastly, potential avenues for improving our field will be offered based on the findings, ranging from low-effort yet somehow controversial improvements, to high-effort foundational considerations. T2 - International Small-Angle Scattering Conference (SAS2022) CY - Campinas, Brazil DA - 11.09.2022 KW - Round robin KW - Data analysis KW - Small angle scattering KW - Nanomaterials KW - MOUSE KW - Interlaboratory comparison KW - Intercomparability KW - Reliability KW - Data analysis round robin KW - Large number of participants PY - 2022 AN - OPUS4-55762 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - VIDEO A1 - Pauw, Brian Richard T1 - Just a minute: X-ray scattering N2 - An extremely brief summary of what X-ray scattering can do for you (X-ray scattering encompasses small-angle X-ray scattering (SAXS), and wide-angle X-ray scattering (WAXS/XRD), amongst others). See my other videos for more detailed explanations on sample selection, data correction, data analysis, etc. KW - X-ray scattering KW - Introduction KW - Materials science KW - Nanostructure investigation KW - MOUSE PY - 2022 UR - https://www.youtube.com/watch?v=jWWNQyaCTHA PB - YouTube, LLC CY - San Bruno, CA, USA AN - OPUS4-55768 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - X-ray scattering for nanostructure quantification, and the quest for the perfect experiment N2 - Measuring an X-ray scattering pattern is relatively easy, but measuring a steady stream of high-quality, useful patterns requires significant effort and good laboratory organization. Such laboratory organization can help address the reproducibility crisis in science, and easily multiply the scientific output of a laboratory, while greatly elevating the quality of the measurements. We have demonstrated this for small- and wide-angle X-ray scattering in the MOUSE project (Methodology Optimization for Ultrafine Structure Exploration). With the MOUSE, we have combined a comprehensive and highly automated laboratory workflow with a heavily modified X-ray scattering instrument. This combination allows us to collect fully traceable scattering data, within a well-documented, FAIR-compliant data flow (akin to what is found at the more automated synchrotron beamlines). With two full-time researchers, our lab collects and interprets thousands of datasets, on hundreds of samples, for dozens of projects per year, supporting many users along the entire process from sample selection and preparation, to the analysis of the resulting data. This talk will briefly introduce the foundations of X-ray scattering, present the MOUSE project, and will highlight the proven utility of the methodology for materials science. Upgrades to the methodology will also be discussed, as well as possible avenues for transferring this holistic methodology to other instruments T2 - SNI 2022 CY - Berlin, Germany DA - 05.09.2022 KW - Methodology KW - X-ray scattering KW - Laboratory management KW - Instrumentation utilization KW - MOUSE KW - SAXS KW - WAXS KW - Automation PY - 2022 AN - OPUS4-55760 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - VIDEO A1 - Pauw, Brian Richard T1 - How to run a (lab) SAXS instrument efficiently N2 - Here I talk about our holistic approach to X-ray scattering, and what improvements we made to our methodology to make measuring with us a very streamlined process. KW - laboratory management KW - MOUSE KW - X-ray scattering KW - instrument utilization KW - research efficiency KW - automation KW - metadata collection KW - laboratory automation PY - 2022 UR - https://www.youtube.com/watch?v=ncadUQ43Uwc PB - YouTube, LLC CY - San Bruno, CA, USA AN - OPUS4-55761 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 - Coping with the EU Nano-definition: abilities and limitations of particle sizing with SAXS N2 - Excelling in brevity but lacking in applicability, the 2011 EU nanomaterial definition has become a source of anguish for scientists and industry alike. Repeated pleas and discussions with our own envoy have demonstrated the strength of their resolve: this definition is unlikely to change. Manufacturers of many materials (cosmetics, pigments, foodstuffs, etc.) will have to characterise and label all their products accordingly, a task still impossible for lack of a clear metrological approach towards this goal. Therefore, the onus has fallen on the scientists to come up with a practicable measurement technique allowing inexpensive classification covering large swathes of the material landscape. Small-angle X-ray Scattering (SAXS) probes the size range in question, and can - with due care - deliver a bulk-averaged volume-weighted size distribution. Like any other real-world measurement method, however, it is not (and can never be) a universal solution. This presentation will clarify the SAXS technique, provide several application examples for nanomaterial characterisation, and will detail the limitations and pitfalls that accompany its abilities. At the end of this presentation, you will have the information to judge whether the technique is amenable to your materials or not. T2 - 2016 TechConnect World Innovation Conference CY - National Harbor, MD, USA DA - 23.05.2016 KW - SAXS KW - presentation KW - EU KW - Nanomaterial PY - 2016 AN - OPUS4-36489 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Searching for harmony in metrology: Examples from SAXS N2 - General SAXS introductory talk given at Keele University (UK) on the 30th of November, 2016. T2 - Invited talk, special seminar CY - Staffordshire, UK DA - 30.11.2016 KW - SAXS KW - Metrology KW - Small-angle X-ray scattering PY - 2016 AN - OPUS4-38701 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Nanoscience, SAXS and you N2 - A presentation demonstrating small-angle x-ray scattering and its applications. T2 - Invited talk CY - Deutsches GeoForschungsZentrum, Potsdam, Germany DA - 19.01.2017 KW - SAXS KW - Nanoscience PY - 2017 AN - OPUS4-39136 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Everything SAXS N2 - Introduction keynote for the "Small Angle Scattering Training School 2019", introducing a wide range of aspects around small-angle scattering. T2 - Small Angle Scattering Training School 2019 CY - Diamond Light Source, Didcot, UK DA - 04.06.2019 KW - X-ray scattering KW - Nanostructure KW - Introduction KW - Practical aspects PY - 2019 AN - OPUS4-48191 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Breßler, Ingo T1 - McSAS for SAS analysis: Usage, benefits, and potential pitfalls N2 - Introducing McSAS, the analytical tool (software) we developed for extracting form-free size distributions from X-ray scattering patterns. T2 - Small Angle Scattering Training School 2019 CY - Diamond Light Source, Didcot, UK DA - 04.06.2019 KW - X-ray scattering KW - SAXS KW - Software KW - Monte Carlo KW - Nanocharacterisation KW - Nanostructure PY - 2019 AN - OPUS4-48192 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Experimenting on MAUS N2 - Initial results, findings and experience after 1.5 years of using the Multi-scale Analyser for Ultrafine Structures (MAUS), a bespoke wide-range SAXS instrument for the nanostructure quantification of demanding materials science samples. T2 - S4SAS Conference 2019 CY - Diamond Light Source, Didcot, UK DA - 06.06.2019 KW - X-ray scattering KW - SAXS KW - Nanostructure quantification KW - Nanocharacterisation PY - 2019 AN - OPUS4-48193 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - More of the same, please! Standardizing a perfectionist X-ray Scattering methodology for labs and synchrotrons N2 - After a colleague sent me a more useful measurement from a laboratory instrument than what I could get from the beamline, I knew it was time to reassess my life's choices. Over the course of several subsequent post-doc and permanent positions around lab instruments, I managed to refine a flexible, comprehensive methodology for data collection, correction and analysis which can be applied to many X-ray scattering investigations at the lab and at the synchrotron. With the help of friends at round places, this methodology was implemented and put into production, and has been delivering high-quality data since then. Now, we have almost all possible data corrections (for X-ray scattering) implemented, and are improving the hardware to deliver higher-quality metadata to enable the corrections to be performed to a higher accuracy. Simultaneously, we have set up a mini-large facility at BAM with the MAUS, the Multi-scale Analyzer for Ultrafine Structures. The MAUS combines the freedom of a laboratory instrument, with the spectrum of users of a beamline: besides measuring our own samples, and performing our own machine and methodology developments, we have opened this instrument for collaboration with fellow scientists from within BAM and from external institutes and universities. Here, we provide a comprehensive support for these collaborations, guiding the user from concept to sample selection, to interpretation and analysis. In 2019, we have supported over 30 different projects this way, leading to seven co-authored publications involving the MAUS in that year alone. As the MAUS uses the latest iteration of our comprehensive measurement methodology, the data quality is unmatched by any other lab instrument, and fully traceable to boot. The freedom of the laboratory allows for more proof-of-principle experimentation than what is possible at the synchrotron. Therefore, the MAUS provides a good first (and sometimes final) step towards many experimental materials science investigations, nicely complementing the capabilities of the synchrotron. If and when more flux is needed, the step to the synchrotron is now smaller than ever, in particular with the same method T2 - Symposium on large scale facilities CY - BAM, Berlin, Germany DA - 09.03.2020 KW - Small angle scattering KW - Methodology KW - X-ray scattering PY - 2020 AN - OPUS4-51014 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - A brief history of scattering N2 - Recorded on the first day of the Better with Scattering workshop. In this video, I explore some of the highlights of the development of small-angle X-ray scattering over its long history. I discuss developments on the technical side, analytical methods, detectors, data quality and data management. T2 - Better with Scattering workshop 2020 CY - BAM, Berlin, Germany DA - 16.03.2020 KW - Small angle scattering KW - History PY - 2020 UR - https://www.youtube.com/watch?v=mFH6P4tZbyM AN - OPUS4-51015 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - X-ray generation N2 - This talk was recorded during the 2020 Better with Scattering workshop held at BAM in Berlin. This educational talk explains the various ways in which X-rays can be generated in the lab as well as at the synchrotron, with benefits and drawbacks for all. T2 - Better with Scattering workshop 2020 CY - BAM, Berlin, Germany DA - 16.03.2020 KW - Small angle scattering KW - X-ray instrumentation KW - X-ray generation PY - 2020 UR - https://www.youtube.com/watch?v=Hze3PvcK7es AN - OPUS4-51016 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 A1 - Snow, T. T1 - Everything and the kitchen sink: correcting X-ray data for everything N2 - Recorded at the Better with Scattering workshop 2020, this talk highlights the complete set of data correction steps that we do for the MAUS, and how they can be used elsewhere too. This links well with the talk in this series by Dr. Tim Snow, and also highlights the details of the background subtraction that needs to be done. T2 - Better with Scattering workshop 2020 CY - BAM, Berlin, Germany DA - 16.03.2020 KW - Small angle scattering KW - Data corrections PY - 2020 UR - https://www.youtube.com/watch?v=Hp4qziOxZFk AN - OPUS4-51018 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Breßler, Ingo T1 - McSAS for SAS analysis: Usage, Benefits and Potential Pitfalls N2 - This talk introduces McSAS, code for analysis of scattering patterns to extract particle size distributions. It highlights how it works, how it should be used, and when it may (not) be applied T2 - Better with Scattering workshop 2020 CY - BAM, Berlin, Germany DA - 16.03.2020 KW - Small angle scattering KW - Software KW - Analysis PY - 2020 AN - OPUS4-51019 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Basics and applications of good SAXS: Quantifying the fine structure of lots of materials N2 - In contrast to the crisp, clear images you can get from electron microscopy, small-angle X-ray scattering (SAXS) patterns are rather featureless. These patterns, however, contain averaged structural information of all of the finest material structures that were illuminated by the X-ray beam. With careful and precise investigation, and supplementary information from complementary techniques, this bulk material structure can be quantified to reveal structural information spanning four or even five decades in size. Additionally, while the data correction and analysis is complex, sample preparation is very straightforward, also allowing for in-situ and operando measurements to be performed without breaking a sweat. In the right hands, then, this technique can be the most powerful tool in your analytical arsenal. T2 - OpTecBB webinar within the scope of the focus area Optical Analytics CY - Online meeting DA - 27.05.2020 KW - Small-angle scattering KW - Introduction KW - Application KW - Saxs KW - Nanomaterials KW - Nanostructure PY - 2020 UR - https://www.youtube.com/watch?v=mXkYL3dSsTY UR - https://optecbb.de/veranstaltungen/veranstaltung/webinar-basics-and-applications-of-good-saxs-1238/ AN - OPUS4-50879 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 - The Joint Summer School of the two Marie Skłodowska-Curie Innovative Training Networks (ITN) “BioCapture” and “GlycoImaging”, funded by the EU within the Horizon 2020 framework programme, which are both devoted to the development of new methods for cancer biomarker and cancer cell detection, will take place at the Adlershof Campus of BAM. 19 Early stage researchers of both projects will convene, discuss their own science and plan future collaborative research. Training in scientific writing (instructor: Luita Spangler, Free University of Berlin), an employability workshop (Antti Kapanen, University of Applied Sciences Berlin) and first contacts with the “dark side of science” (Brian R. Pauw, BAM) will complement the programme of the summer school. T2 - EU-ITN-Summer School CY - Adlershof, Berlin, Germany DA - 26.08.2019 KW - Scientific communication KW - Scientific rigour KW - Scientific method PY - 2019 AN - OPUS4-48760 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Snow, T. T1 - Everything and the kitchen sink: Correcting X-ray data for everything N2 - No matter whether you are doing X-ray diffraction or scattering, at wide or small angles, in a lab or at a synchrotron, you will need a bespoke sequence of up to twenty different corrections before it gets about right (at our latest count). Our library now does this automatically and reliably to get you the data you deserve – in absolute units and with uncertainty estimates – without the pain. This talk will highlight the development of the modular library, the sequence and its foundation, show its applicability to real-world datasets, and highlight a possible way forward T2 - Invited talk at Dectris AG CY - Baden-Daettwil, Switzerland DA - 09.09.2019 KW - Small-angle scattering KW - Software KW - Data corrections PY - 2019 N1 - Video of the talk is available at: https://www.youtube.com/watch?v=AU3XvV4W87M AN - OPUS4-48978 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Everything SAXS N2 - A lecture to introduce small-angle scattering to Master's students at the Humbold University T2 - materials science course at HU Berlin CY - Adlershof, Berlin, Germany DA - 21.06.2019 KW - Small-angle scattering PY - 2019 AN - OPUS4-48518 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - AI/ML starts with data, …a practical example N2 - A brief introduction to the efforts we have done in our lab towards AI/ML analysis of SAXS data. For this, we need to extend the data with an extensive, structured hierarchy of metadata and associated data. A practical look into the information stored in our files, and the organization of the files in a data catalog is presented. T2 - Benchmarking for AI for Science at the Exascale A2 Workshop for Materials Science CY - Online meeting DA - 23.11.2020 KW - Small angle scattering KW - Machine learning KW - Data organization KW - Data curation KW - Metadata structuring PY - 2020 AN - OPUS4-51660 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 A1 - Breßler, Ingo T1 - McSAS for SAS analysis: Usage, Benefits and Potential Pitfalls N2 - An introductory lecture for users at the Diamond Light Source, on how to use the McSAS software to analyze their data. T2 - Small Angle Scattering Training School CY - Diamond Light Source, Didcot, United Kingdom DA - 04.06.2018 KW - Small-angle scattering KW - Software KW - Analysis PY - 2018 AN - OPUS4-46517 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Kaestner, Claudia A1 - Thuenemann, Andreas T1 - How good is SAXS? Results from a large Round Robin on an easy sample N2 - 22 laboratories returned 45 small-angle scattering datasets on a suspension of silver nanoparticles. The variance of the results has been analyzed in order to estimate the expected accuracy and precision of the small-angle scattering technique. T2 - XVII International Small Angle Scattering Conference - SAS2018 CY - Traverse City, Michigan, USA DA - 07.10.2018 KW - Small-angle scattering KW - Round Robin KW - Silver nanoparticles KW - Quality KW - McSAS PY - 2018 AN - OPUS4-46518 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smith, A. A1 - Snow, T. A1 - Shebanova, O. A1 - Hermida Merino, D. A1 - Smales, Glen Jacob A1 - Sutter, J. A1 - Ilavsky, J. A1 - Terrill, N. A1 - Thuenemann, Andreas A1 - Bras, W. T1 - Enhancing your SAXS with interleaved USAXS for less than 50 k€ N2 - A portable, inexpensive module is presented that can enhance good existing SAXS instruments by offering an extension on the angular range to include the ultra-small-angles. The instrument has been shown to work for interleaved SAXS/USAXS experiments. T2 - XVII International Small Angle Scattering Conference - SAS2018 CY - Traverse City, Michigan, USA DA - 07.10.2018 KW - Small-angle scattering KW - USAXS KW - Bonse Hart KW - Instrumentation KW - Data analysis PY - 2018 AN - OPUS4-46519 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 - CONF A1 - Pauw, Brian Richard A1 - Breßler, Ingo A1 - Snow, T. A1 - Thünemann, Andreas T1 - Software- and instrument development for characterization of nano-(C)RMs N2 - This poster deals with improvements and characteriztion of small-angle scattering limitations, by looking at the trifecta of Data collection and uncertainty propagation, data analysis methodologies, and real-world tests. It is found that - with appropriate care and instrumentation - accuracies of 1% on mean nanomaterial sizes, and 10% on the size distribution width as well as the volume fraction can be achieved. T2 - BAM-PTB Workshop on Reference Nanomaterials CY - Berlin, Germany DA - 14.05.2018 KW - Small-angle scattering KW - Instrumentation KW - Methodology KW - MAUS KW - Data analysis KW - Data correction PY - 2018 AN - OPUS4-46107 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - X-ray Scattering USAXS/SAXS/WAXS (/XRD/PDF) N2 - A ten minute introduction to the technique of X-ray scattering. This talk discusses the foundation and the resulting morphological parameters that can be obtained from the technique. The talk is prepared for discussion within the framework of the OECD REACH guideline for nanomaterials. T2 - Digitaler Info-Tag "Nano or not Nano" CY - Berlin, Germany DA - 16.02.2023 KW - X-ray scattering KW - BAM Academy KW - SAXS KW - XRD KW - WAXS KW - Nanomaterial KW - REACH KW - OECD KW - Guideline PY - 2023 AN - OPUS4-57013 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - What’s that beyond the grasslands? Expanding your world view via wide-range X-ray scattering N2 - This talk introduces the expanded view that comes from wide-range X-ray scattering investigations. Compared to X-ray diffraction studies alone, the additional angular range of this technique provides information on the larger structural dimensions present in your samples. This allows for the extraction of information on the size and size distribution of nanostructural components, such as nanoparticles, nanovoids, and any other structure exhibiting an electron density contrast. The talk introduces the technique, the MOUSE instrument used for these investigations, and provides several real-world examples of its uses. The audience is invited to choose which examples captures their interest from a range of options, in the latter segment of the talk. T2 - ECS8: European Crystallography School 2023 CY - Berlin, Germany DA - 18.06.2023 KW - X-ray scattering KW - Introduction KW - Fourier transforms KW - Nanostructure investigation KW - Instrument automation KW - MOUSE PY - 2023 AN - OPUS4-57769 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 - VIDEO A1 - Pauw, Brian Richard T1 - The Human Factor: Results of a Data Analysis Round Robin N2 - This is a remote presentation I gave at the 2022 Small-angle Scattering conference in Campinas, Brazil. The video has been obtained from the conference organisers with their explicit permission for use on YouTube. I've tried to spruce up the audio from the remote recording the best I could. The conference abstract for this talk was: "How much do we, the small-angle scatterers, influence the results of an investigation? What uncertainty do we add by our human diversity in thoughts and approaches, and is this significant compared to the uncertainty from the instrumental measurement factors? After our previous Round Robin on data collection, we know that many laboratories can collect reasonably consistent small-angle scattering data on easy samples[1]. To investigate the next, human component, we compiled four existing datasets from globular (roughly spherical) scatterers, each exhibiting a common complication, and asked the participants to apply their usual methods and toolset to the quantification of the results (https://lookingatnothing.com/index.ph.... Accompanying the datasets was a modicum of accompanying information to help with the interpretation of the data, similar to what we normally receive from our collaborators. More than 30 participants reported back with volume fractions, mean sizes and size distribution widths of the particle populations in the samples, as well as information on their self-assessed level of experience and years in the field. While the Round Robin is still underway (until the 25th of April, 2022), the initial results already show significant spread in the results. Some of these are due to the variety in interpretation of the meaning of the requested parameters, as well as simple human errors, both of which are easy to correct for. Nevertheless, even after correcting for these differences in understanding, a significant spread remains. This highlights an urgent challenge to our community: how can we better help ourselves and our colleagues obtain more reliable results, how could we take the human factor out of the equation, so to speak? In this talk, we will introduce the four datasets, their origins and challenges. Hot off the press, we will summarize the anonymized, quantified results of the Data Analysis Round Robin. (Incidentally, we will also see if a correlation exists between experience and proximity of the result to the median). Lastly, potential avenues for improving our field will be offered based on the findings, ranging from low-effort yet somehow controversial improvements, to high-effort foundational considerations." KW - Round robin KW - Data analysis KW - X-ray scattering KW - Neutron scattering KW - Nanomaterials KW - Metrology KW - Interlaboratory comparison PY - 2023 UR - https://www.youtube.com/watch?v=t1Rowo--Osg PB - YouTube, LLC CY - San Bruno, CA, USA AN - OPUS4-56897 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Chambers, Aaron P. A. A1 - Breßler, Ingo T1 - A holistic experiment chain for scattering-powered materials science investigations N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology1 let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators over the last five years. Combined with universal, automat-ed data correction pipelines, as well as our analysis and simulation software, this led to more than 40 papers2 in the last 5 years with just over 2 full-time staff members. While this approach greatly improved the consistency of the results, the consistency of the samples and sample series provided by the users was less reliable nor necessarily reproducible. To address this issue, we built an EPICS-controlled, modular synthesis platform to add to our laboratory. To date, this has prepared over 1200 additional (Metal-Organic Framework) samples for us to meas-ure, analyse and catalogue. By virtue of the automation, the synthesis of these samples is automat-ically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases alongside the morphological results obtained from the automated X-ray scat-tering analysis. Having developed these proof-of-concepts, we find that the consistency of results are greatly im-proved by virtue of their reproducibility, hopefully adding to the reliability of the scientific findings as well. Additionally, the nature of the experiments has changed greatly, with much more emphasis on preparation and careful planning. This talk will discuss the advantages and disadvantages of this highly integrated approach and will touch upon upcoming developments. T2 - canSAS-XIII CY - Grenoble, France DA - 16.10.2023 KW - Methodology KW - Lab automation KW - X-ray scattering KW - Automated synthesis KW - Data stewardship KW - Holistic experimental procedures KW - Scicat PY - 2023 AN - OPUS4-58643 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Chambers, Aaron A1 - Breßler, Ingo T1 - Synthesizing a library of 1000+ reproducible MOFs N2 - While the synthesis of Metal-Organic Framework (MOF) particles can be as easy as adding two solutions together, reproducibly obtaining the same particles, time and time again, is a lot harder. As laboratory-independent reproducibility is a cornerstone of the scientific method, we must put effort into finding and controlling all necessary parameters to achieve this. An open-source Python/EPICS-controlled robotic platform (see picture) was adapted to systematically explore this for a 20 ml MOF synthesis of the Zeolitic Imidazole Framework-8 (ZIF-8) chemistry in methanol. Parameters that were explored included: 1) addition sequence, 2) addition speeds, 3) reaction times, 4) source chemicals, 5) stirring speeds, 6) stirring bar choice, 7) starting concentrations, and 8) workup methodologies. It was found that, by controlling these parameters, highly reproducible syntheses are obtained. Secondly, the variation of these parameters alone led to a dramatic difference in volume-weighted particle size means, which exceeds an order of magnitude as investigated by our in-house X-ray scattering instrument [1]. The syntheses are thoroughly documented in an automated fashion, and the synthesis libraries as well as analyses libraries will become available in batches soon. With this library, it will be possible to extract previously unknown correlations, and other laboratories can produce specific particles by following the exact procedures of the particles of their choice. T2 - 787. WE-Heraeus-Seminar: Accelerated Discovery of New Materials CY - Bad Honnef, Germany DA - 15.05.2023 KW - Metal organic frameworks KW - Automation KW - Lab automation KW - Robotic-supported synthesis KW - Reproducibility KW - Synthesis library KW - X-ray scattering KW - Particle size distribution PY - 2023 AN - OPUS4-57596 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -