TY - CONF A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Breßler, Ingo T1 - The SPONGE N2 - This software tool is intended to calculate X-ray scattering patterns from 3D objects described by an STL file. The fundamentals and use example(s) are shown. T2 - Better with Scattering workshop 2020 CY - BAM, Berlin, Germany DA - 16.03.2020 KW - Small angle scattering KW - Software KW - Simulation PY - 2020 AN - OPUS4-51020 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Breßler, Ingo A1 - Smales, Glen Jacob A1 - Laskina, Sofya A1 - Snow, T. A1 - Smith, A. T1 - 30.000+ datasets in an underground SciCat instance: the good, the bad, and the improvables. N2 - For the last four years, we have been running a SciCat instance to manage the projects and data in our X-ray scattering laboratory. We here report on the configuration of this SciCat instance, how it connects to the scientific workflow, and how it is integrated in the data pipeline. T2 - SciCat 2023 CY - Didcot, UK DA - 18.07.2023 KW - Scicat KW - X-ray scattering KW - Laboratory management KW - Research Data Management KW - Laboratory organization KW - RunDeck PY - 2023 AN - OPUS4-57958 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 T1 - Glimpses of the future: Systematic investigations of 1200 mofs using a highly automated, full-stack materials research laboratory N2 - By automatically recording as much information as possible in automated laboratory setups, reproducibility and traceability of experiments are vastly improved. This presentation shows what such an approach means for the quality of experiments in an X-ray scattering laboratory and an automated synthesis set-up. T2 - Winter School on Metrology and Nanomaterials for Clean Energy CY - Claviere, Italy DA - 28.01.2024 KW - Digitalization KW - Automation KW - Digital laboratory KW - Scattering KW - Synthesis KW - Nanomaterials KW - Holistic science PY - 2024 AN - OPUS4-59621 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 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 - 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 - CONF A1 - Pauw, Brian Richard T1 - The Dark Side of Science (2024 edition) N2 - This presentation highlights ongoing scientific misconduct as found in academic literature. This includes data- and image manipulation, and paper mills. Starting with an expose of examples, it delves deeper into the causes and metrics driving this phenomenon. Finally a range of possible tools is presented, that the young researcher can use to prevent themselves from sliding into the dark scientific methods. T2 - Winter School on Metrology and Nanomaterials for Clean Energy CY - Claviere, Italy DA - 28.01.2024 KW - Scientific misconduct KW - Data manipulation KW - Image manipulation KW - Paper mills KW - Causes leading to scientific misconduct KW - Tools to combat scientific misconduct KW - Metrics PY - 2024 AN - OPUS4-59622 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 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 - 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 A1 - Laskina, Sofya A1 - Naik, Aakash Ashok A1 - Smales, Glen Jacob A1 - George, Janine 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. T2 - Shapespyer/MuSSIC launch workshop CY - Didcot, UK DA - 20.02.2023 KW - X-ray scattering KW - Simulation KW - Fourier Transform KW - 3D KW - High resolution KW - Multi-scale PY - 2023 AN - OPUS4-57031 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard A1 - Hörmann, Anja A1 - Moradi, Melika A1 - Smales, Glen Jacob A1 - Breßler, Ingo A1 - Moeez, Abdul T1 - Laboratory x-ray scattering instruments as agile test-beds towards holistic experimentation N2 - Laboratory sources offer a unique advantage compared to synchrotron sources, largely in terms of freedom of operation. This freedom from user obligations, technology and software stacks and legacy decisions make the laboratory a very flexible place to develop and explore new ideas. The unparalleled availability furthermore allows for iterative improvement of instrumentation, sample environments and measurement methodologies to maximise the quality of the data obtained. This talk will highlight the use of the laboratory as an agile test-bed and development space, by giving examples of some complete and incomplete investigations undertaken in our laboratory over the last years. Furthermore, it will introduce the concept of holistic experimentation, where the laboratory provides broad-ranging support for materials science investigations. This means that we assist in the experimental preparation, perform the measurements, correction and analysis, and follow-up with assistance in interpretation of our analyses in light of the results from other techniques applied to the investigation. T2 - Invited talk at Diamond Light Source CY - Didcot, UK DA - 22.05.2024 KW - X-ray scattering KW - Methodology development KW - Laboratory management KW - Holistic experimentation KW - Laboratory automation KW - Nanostructural analysis PY - 2024 AN - OPUS4-60582 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 - 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 - Smales, Glen Jacob A1 - Chambers, Aaron P. A. A1 - Hörmann, Anja A1 - Frontzek, Julius A1 - Du, Bofeng A1 - Breßler, Ingo T1 - Getting down to business: pragmatic solutions for laboratory automation N2 - A chemical engineer by training, Brian drifted towards physics and now focuses on a broad spectrum of activities with the aim to improve scientific reproducibility. This includes studies on holistically improving data quality, data collection efficiency and traceability, as well as concomitant laboratory automation for the preparation of consistent, well-documented sample series. The need for pragmatism led to an inexpensive, flexible laboratory automation platform that can be implemented in a modest amount of time. This talk presents that effort. T2 - Future Labs Live 2024 CY - Basel, Switzerland DA - 25.06.2024 KW - Laboratory automation KW - Experiment tracking KW - Holistic experimentation KW - Experimental traceability KW - Data visualisation KW - Parameter correlation. PY - 2024 AN - OPUS4-60583 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 - 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 -