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    <title language="eng">Reimagining user-driven science</title>
    <abstract language="eng">The materials scientists we work with do not want (or need) to learn the ways of the scatterer; they are primarily interested in obtaining trustworthy, authoritative answers. In particular, they need structural understanding in light of the wider framework of their experiment(s). Our interest, therefore, lies in helping them attain this this interconnected understanding, while using such investigations to further hone our methodology to approximate perfection.&#13;
&#13;
While perfection is by definition an unattainable goal, we have spent the last 15+ years exploring and expanding on many of its constituent aspects (often together with likeminded people) [1]. These aspects include:&#13;
developing various visualization and simulation tools,&#13;
deconstructing data corrections and uncertainty estimation,&#13;
advancing analysis methods,&#13;
quantifying questions on traceability, documentation,&#13;
reproducible automation of synthesis-, measurement- and data pipelines,&#13;
data visualization, exploration and education,&#13;
and many more…&#13;
 &#13;
As we explored these individual aspects, it has become clear that high quality output demands involving ourselves in the entire experimental workflow, with all associated aspects. This allows you to establish trustworthy links between parameters, structure, and performance. Through multiple cross-checks and validations, we can furthermore assign a degree of confidence to our findings. This is what we call the holistic approach.&#13;
 &#13;
This talk will briefly define perfection in scattering experiments, expand on the holistic approach, and show examples to demonstrate its benefits.</abstract>
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    <author>Brian Richard Pauw</author>
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      <value>X-ray scattering</value>
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      <language>eng</language>
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      <value>Holistic experiments</value>
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      <language>eng</language>
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      <value>Laboratory management</value>
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      <language>eng</language>
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      <value>Laboratory automation</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data stewardship</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>User support</value>
    </subject>
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    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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  <doc>
    <id>63373</id>
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    <language>eng</language>
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    <title language="eng">and now it's bigger…: setting up for large scale experimentation</title>
    <abstract language="eng">In our laboratory, we rely heavily on automation for synthesis and measurement. Done right, automation can deliver reliable quantities of excruciatingly detailed data, produced in a reproducible and traceable way. This data then needs sorting and organising, and a good structure of metadata is a good start to long-lasting data. &#13;
&#13;
This metadata collection is an essential part of our “holistic experimentation”-approach. In this approach, we try to ensure that all aspects of the experimental chain are performed to a high standard, so that experimental integrity is maintained. In other words: as a failure in one of the components of the chain can make an entire experiment worthless, we must ensure each component is done (and documented) well. &#13;
&#13;
In this talk, we show how we 1) synthesise well-documented sample series, 2) apply a complete end-to-end X-ray scattering characterisation methodology to those samples, and 3) can link the data from the synthesis to the structural details obtained from the scattering experiments in a visual dashboard. Furthermore, we will show examples on how data can be organised in hierarchical structures in HDF5-based datafiles, and how this helps move towards more trustworthy, traceable science.</abstract>
    <enrichment key="eventName">Future Labs Live 2025</enrichment>
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    <author>Brian Richard Pauw</author>
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      <value>Lab automation</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Holistic experiments</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synthesis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data stewardship</value>
    </subject>
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    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <title language="eng">Reusable data: putting the “Arr” in FAIR</title>
    <abstract language="eng">This talk demonstrates how to apply FAIR principles to data from actual scientific investigations. The reasons and practical benefits of FAIR data are highlighted. Several levels of reusability are discussed, i.e. the “trust me”-level, the “I’ll not need to repeat my measurement”-level, and the “you’ll not need to repeat my measurements”-level. Practical FAIR datafiles are explored and their information content highlighted.</abstract>
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    <enrichment key="eventStart">13.11.2025</enrichment>
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    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
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      <value>Methodology</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metadata</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>FAIR</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Reusability</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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  <doc>
    <id>62676</id>
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    <publishedYear>2025</publishedYear>
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    <title language="eng">NeXus at the core of the HExX-lab</title>
    <abstract language="eng">Through bottom-up, comprehensive digitalisation of all aspects of an experiment, the HEX-lab improves the trustworthiness (traceability, reproducibility, quality) of scientific findings. &#13;
&#13;
The five main parts that make up a materials science experiment, i.e. Sample preparation, Measurements, Processing, Analysis, and Interpretation, each have been addressed in thorough and unique ways in this lab, building up a foundation for a wide range of materials science collaborations. Improvements span the spectrum. &#13;
&#13;
Hardware developments include new sample environments and stages, such as grazing incidence motion towers, electrochemistry cells and flow-through holders, electronic components such as safety interlocks and multipurpose I/O controllers, and liquid handling systems such as coolant flow cross-over systems.&#13;
Software developments include: &#13;
1) a new comprehensive control system operating on both the RoWaN as well as the MOUSE allowing for full Python control and sequencing of all experimentation, &#13;
2) Automated scripts for instrument optimization, sample alignments and measurements,&#13;
3) revamped data pipelines and analysis software, standalone or launched as part of operations sequencing dashboards on servers, and &#13;
4) meticulously structured archival datafiles, fully documenting sample preparation, measurements, processing and analyses. These allow for holistic databases and dashboards to be constructed to investigate the links between synthesis parameters and resulting morphology.&#13;
&#13;
This presentation will highlight some of the tools and techniques developed and available in the HEX-lab over the years, from sample environments to overarching experiment and data organisation structures.</abstract>
    <enrichment key="eventName">Materials Science Core Facility Synergy Forum 2025</enrichment>
    <enrichment key="eventPlace">Bremen, Germany</enrichment>
    <enrichment key="eventStart">26.02.2025</enrichment>
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    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Digitalization</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automation</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>HDF5</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data stewardship</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lab automation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Holistic science</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Methodology</value>
    </subject>
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    <title language="eng">Holistic Experimentation in the HExX-Lab</title>
    <abstract language="eng">Through bottom-up, comprehensive digitalisation of all aspects of an experiment, the HEX-lab improves the trustworthiness (traceability, reproducibility, quality) of scientific findings. &#13;
&#13;
The five main parts that make up a materials science experiment, i.e. Sample preparation, Measurements, Processing, Analysis, and Interpretation, each have been addressed in thorough and unique ways in this lab, building up a foundation for a wide range of materials science collaborations. Improvements span the spectrum. &#13;
&#13;
Hardware developments include new sample environments and stages, such as grazing incidence motion towers, electrochemistry cells and flow-through holders, electronic components such as safety interlocks and multipurpose I/O controllers, and liquid handling systems such as coolant flow cross-over systems.&#13;
Software developments include: &#13;
1) a new comprehensive control system operating on both the RoWaN as well as the MOUSE allowing for full Python control and sequencing of all experimentation, &#13;
2) Automated scripts for instrument optimization, sample alignments and measurements,&#13;
3) revamped data pipelines and analysis software, standalone or launched as part of operations sequencing dashboards on servers, and &#13;
4) meticulously structured archival datafiles, fully documenting sample preparation, measurements, processing and analyses. These allow for holistic databases and dashboards to be constructed to investigate the links between synthesis parameters and resulting morphology.&#13;
&#13;
This poster will highlight some of the tools and techniques developed and available in the HEX-lab over the years, from sample environments to overarching experiment and data organisation structures.</abstract>
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      <language>eng</language>
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      <value>Traceability</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data provenance</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">3 Gefahrgutumschließungen; Energiespeicher</collection>
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    <title language="eng">A place for everything: traceable science using metadata from syntheses and characterisation</title>
    <abstract language="eng">In our laboratory, we rely heavily on automation for synthesis and measurement. Done right, automation can deliver reliable quantities of excruciatingly detailed data, produced in a reproducible and traceable way. This data then needs sorting and organising, and a good structure of metadata is a good start to long-lasting data. &#13;
&#13;
This metadata collection is an essential part of our “holistic experimentation”-approach. In this approach, we try to ensure that all aspects of the experimental chain are performed to a high standard, so that experimental integrity is maintained. In other words: as a failure in one of the components of the chain can make an entire experiment worthless, we must ensure each component is done (and documented) well. &#13;
&#13;
In this talk, we show how we 1) synthesise well-documented sample series, 2) apply a complete end-to-end X-ray scattering characterisation methodology to those samples, and 3) can link the data from the synthesis to the structural details obtained from the scattering experiments in a visual dashboard. Furthermore, we will show examples on how data can be organised in hierarchical structures in HDF5-based datafiles, and how this helps move towards more trustworthy, traceable science. &#13;
&#13;
About the speaker: Brian Pauw is a full-stack X-ray scattering expert with over 15 years of experience in materials science. After earning a Ph.D. in Chemical Engineering from the Technical University of Denmark in 2009, Brian advanced scattering techniques at Japan’s National Institute for Materials Science before joining BAM (Federal Institute for Materials Research and Testing) in Germany as a permanent researcher.&#13;
&#13;
At BAM, Brian focuses on small-angle scattering of polymers, metals, catalysts, and more – developing precise methodologies for data collection, correction, and analysis. They also lead efforts in laboratory automation, including robotic systems for reproducible sample preparation, aiming to enhance the efficiency and reliability of experimental workflows.</abstract>
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      <language>eng</language>
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