TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Chambers, Aaron P. A. A1 - Breßler, Ingo T1 - Glimpses of the Future✨: Oh my god it’s full of metadata! N2 - In this talk, the importance of metadata is underscored by real-world examples. Metadata is essential to alleviating the reproducibility crises in science. This imples that a wide range of metadata must be collected, with a heavy emphasis on the automated collection of such metadata. This must subsequently be organized in an intelligible, archival structure, when possible with units and uncertainties. Such metadata can aid in improving the usage efficiency of instrumentation, as is demonstrated on the MOUSE instrument. This metadata can now be used to connect the various aspects of the holistic experimental procedure to gain better insights on the materials structure. A second example shows the extraction and organization of such metadata from an automated materials development platform, collected during the synthesis of 1200 samples. These metadata from the synthesis can then be linked to the results from the analysis of these samples, to find direct correlations between the synthesis parameters and the final structure of the materials. T2 - Helmholtz Incubator Summer Academy - Next Level Data Science CY - Online meeting DA - 18.09.2023 KW - Metadata KW - Lab automation KW - Data provenance KW - High-throughput KW - Correlative analysis KW - MOUSE KW - X-ray scattering KW - Robotics PY - 2023 AN - OPUS4-58463 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 - Glimpses of the future: a “full stack”, highly automated materials research laboratory N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers in the last 5 years with just over 2 full-time staff members. This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. Having developed these proof-of-concepts, we find that materials research itself is changed dramatically by automating dull tasks in a laboratory. This talk is intended to spark ideas and collaborations by providing an overview of: 1) the current improvements in our scattering laboratory methodology, 2) introducing our open, modular robotic platform that is used for systematic sample preparation, and 3) demonstrating the data structure of the synthesis logs and measurements. Finally, the remaining bottlenecks and points of attention across all three are highlighted. T2 - FAIRmat seminar CY - Berlin, Germany DA - 28.09.2023 KW - Data stewartship KW - Metadata collection KW - Laboratory methodology KW - MOUSE KW - Robotics KW - Lab automation KW - Holistic science PY - 2023 UR - https://www.fairmat-nfdi.eu/events/brian-pauw AN - OPUS4-58464 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 - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Chambers, Aaron P. A. A1 - Breßler, Ingo T1 - Glimpses of the Future ✨: Advancing X-ray Scattering in an Automated Materials Research Laboratory 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. Combined with automated data correction pipelines, and 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. This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. Having developed these proof-of-concepts, we find that materials research itself is changed dramatically by automating dull tasks in a laboratory. This talk is intended to spark ideas and invite collaborations by providing an overview of: 1) the current improvements in our wide-range X-ray scattering laboratory methodology, 2) Introduce some of our open-source analysis and simulation software, touching on scattering, diffraction and PDF, and 3) introducing our open, modular robotic platform for systematic sample preparation. Finally, the remaining bottlenecks and points of attention across all three are highlighted. T2 - Swiss Society for Crystallography (SSCr) annual meeting CY - Zurich, Switzerland DA - 08.09.2023 KW - Lab automation KW - Fourier transforms KW - X-ray scattering KW - Robotic synthesis KW - Data stewardship KW - Holistic experimental procedures KW - MOUSE KW - Metal-organic frameworks KW - High-throughput measurements PY - 2023 AN - OPUS4-58237 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 - Digital Everything: X-ray Scattering and Synthesis Laboratories N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers in the last 5 years with just over 2 full-time staff members. This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. This talk is intended to spark ideas and invite collaborations by providing an overview of: 1) the current improvements in our wide-range X-ray scattering laboratory methodology, and 2) introducing our open, modular robotic platform for systematic sample preparation. T2 - Seminar at KIT CY - Karlsruhe, Germany DA - 17.08.2023 KW - Lab automation KW - Data stewardship KW - Scattering KW - X-ray scattering KW - Automated synthesis KW - Data pipelines PY - 2023 AN - OPUS4-58234 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 - VIDEO A1 - Pauw, Brian Richard T1 - "Ultima Ratio": Multi-scale, high-resolution 3D-FFT scattering pattern simulations N2 - This talk highlights a proof-of-concept that demonstrates the ability to calculate high-resolution Fourier transforms. These can be combined with multi-scale modeling to simulate scattering over a wide range, from small-angle scattering to XRD and PDF. The preprint documenting this is available on the ArXiv here: https://doi.org/10.48550/arXiv.2303.13435 The Jupyter notebook, VASP calculation details and MOUSE measured scattering patterns are available from this Zenodo repository: https://dx.doi.org/10.5281/zenodo.7764045 KW - Video KW - Simulation KW - High-resolution KW - Fourier Transform KW - 3D FFT KW - Nanomaterial KW - Metal organic framework KW - MOF KW - SAXS KW - XRD KW - PDF KW - X-ray diffraction KW - Pair distribution function KW - Small-angle X-ray scattering PY - 2023 UR - https://www.youtube.com/watch?v=lEApkOqR5e8 PB - YouTube, LLC CY - San Bruno, CA, USA AN - OPUS4-57212 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Breßler, Ingo A1 - Hahn, Marc Benjamin T1 - McSAS3: live demo of a Monte Carlo data analyis package for scattering studies N2 - McSAS3 is a refactored software package for fitting large batches of (X-ray or Neutron) scattering data. It uses a Monte-Carlo acceptance-rejection algorithm to optimize model parameters - ideal for analysis of size-disperse scatterers. The refactored code can exploit multiprocessing, traceably stores (multiple) results in the output file, and allows for re-histogramming of previous optimizations. Besides analysis of large batches, it can also be integrated in automated data processing pipelines. The live demonstration will show how to use the software, what its limitations are, and what outcomes can look like for batches of results. T2 - SAS Analysis Course 2023 CY - Didcot, UK DA - 05.06.2023 KW - Scattering KW - Software KW - Analysis KW - Demonstration KW - McSAS3 KW - MOUSE KW - Monte Carlo KW - Automated analysis PY - 2023 AN - OPUS4-57630 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 -