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    <completedYear/>
    <publishedYear>2020</publishedYear>
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    <title language="eng">Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite"</title>
    <abstract language="eng">Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite", by Paulina Szymoniak, Brian R. Pauw, Xintong Qu, and Andreas Schönhals.&#13;
&#13;
Datasets are in three-column ascii (processed and azimuthally averaged data) from a Xenocs NanoInXider SW instrument. Monte-Carlo analyses were performed using McSAS 1.3.1, other analyses are in the Python 3.7 worksheet. Graphics and result tables are output by the worksheet.</abstract>
    <identifier type="doi">10.5281/zenodo.4321087</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Paulina Szymoniak</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small angle scattering</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>
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      <value>Nanocomposite</value>
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    <subject>
      <language>eng</language>
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      <value>Polymer nanocomposite</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Boehmite</value>
    </subject>
    <subject>
      <language>eng</language>
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      <value>Analysis</value>
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    <subject>
      <language>eng</language>
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      <value>SAXS/WAXS</value>
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    <title language="eng">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"</title>
    <abstract language="eng">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.</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
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      <value>X-ray scattering</value>
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    <subject>
      <language>eng</language>
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      <value>USAXS</value>
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      <language>eng</language>
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      <value>ultra-small-angle X-ray scattering</value>
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      <language>eng</language>
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      <value>technical drawings</value>
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      <value>module</value>
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      <type>uncontrolled</type>
      <value>extension</value>
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    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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    <title language="eng">The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution.</title>
    <abstract language="eng">Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files. &#13;
&#13;
Features:&#13;
&#13;
- Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output. &#13;
&#13;
- Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook.&#13;
&#13;
- Outputs scattering patterns in absolute units if the contrast is set.&#13;
 &#13;
- 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.&#13;
&#13;
- Writes results with settings to an archival HDF5 file.  &#13;
Application examples:&#13;
&#13;
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.</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
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      <value>Software</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering pattern analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering pattern simulation</value>
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      <language>eng</language>
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      <value>X-ray</value>
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      <value>Neutron</value>
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      <value>Command-line interface</value>
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    <subject>
      <language>eng</language>
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      <value>Scattering pattern</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>STL file input</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Python</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Arbitrary shapes</value>
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    <id>59624</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
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    <language>eng</language>
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    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
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    <title language="eng">Trinamic TMCL IOC for exposing Trinamics motor controllers to EPICS CA</title>
    <abstract language="eng">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.&#13;
&#13;
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.&#13;
&#13;
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).&#13;
&#13;
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).</abstract>
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    <enrichment key="ScientificNote">Complete software package for exposing Trinamics motor controllers to the EPICS industrial control system's Channel Access (CA) ethernet-based communications bus.</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Instrumentation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Motor controller</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>EPICS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Channel access</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Instrument control</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Laboratory automation</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <id>56340</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
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    <language>eng</language>
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    <publisherName>Digital Science</publisherName>
    <publisherPlace>Cambridge, MA, USA</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
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    <title language="eng">dataMerge V0.1 - A statistics-aware binning and merging backend</title>
    <abstract language="eng">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&#13;
&#13;
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</abstract>
    <identifier type="doi">10.6084/m9.figshare.21591360</identifier>
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    <licence>GNU General Public License v3.0</licence>
    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray science</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Image averaging</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Dataset merging</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Photon counting detectors</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SANS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray diffraction</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
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  </doc>
  <doc>
    <id>51825</id>
    <completedYear/>
    <publishedYear>2020</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <pageLast/>
    <pageNumber/>
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    <type>researchdata</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="eng">Complete set of raw and processed datasets, as well as associated Jupyter notebooks for analysis, associated with manuscript entitled: "The MOUSE project: a practical approach for obtaining traceable, wide-range X-ray scattering information"</title>
    <abstract language="eng">This dataset is a complete set of raw, processed and analyzed data, complete with Jupiter notebooks, associated with the manuscript mentioned in the title.&#13;
&#13;
In the manuscript, we provide a "systems architecture"-like overview and detailed discussions of the methodological and instrumental components that, together, comprise the "MOUSE" project (Methodology Optimization for Ultrafine Structure Exploration). Through this project, we aim to provide a comprehensive methodology for obtaining the highest quality X-ray scattering information (at small and wide angles) from measurements on materials science samples.</abstract>
    <identifier type="doi">10.5281/zenodo.4312953</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificDateCreatedStart">15.08.2018</enrichment>
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    <enrichment key="ScientificNote">Jupyter notebook with the evaluation of the raw and processed datasets (in NeXus and NXsas formats). The NeXus files are supplied with extensive metadata.</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Measurement methodology</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability derivation</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Multi-scale measurements</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Systems architecture</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanomaterials</value>
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    <title language="eng">Electric Safety Interlock</title>
    <abstract language="eng">This interlock is designed to prevent electrical shock from high voltage (&gt;60V) equipment.&#13;
&#13;
While the general safety interlock can be generically applied, this particular example employs an external vacuum-activated switch. It is for safeguarding human operations inside a vacuum sample chamber while the chamber doors are open. The circuit is closed (output is active) when a sufficient level of vacuum is reached, i.e. when all accessible openings are necessarily closed.&#13;
&#13;
The initial application is to interrupt power to a 220V, 250W heating cartridge (itself mounted inside a small sample holder with potentially exposed contacts) when the sample chamber is open.&#13;
&#13;
The external circuit can be modified to use different interlock mechanisms as needed. Note that the external interlock circuit is only a single circuit (with two signal lines) and thus is not protected against external shorts.&#13;
&#13;
To accomodate a range of safety interlocks, the 4-pin M12 connector is wired as follows: Pin 1 (Brown): +24V for power supply, max current 0.6A Pin 2 (White): Safety interlock system signal 1 (0 or 24V) Pin 3 (Blue) : Safety interlock system signal 2 (0 or 24V) Pin 4 (Black): 0V for power supply&#13;
&#13;
The safety is interlocked (output active) when both signal pins are set high (24V), with sufficient current to activate the two relays. Pin 1 and 4 can be used to power safety hardware (such as light curtains or proximity detectors) with 24VDC up to a current of 0.6A. A larger power supply can be installed when higher currents are needed, while staying within the current limits imposed by the wiring cross-section.</abstract>
    <identifier type="doi">10.6084/m9.figshare.22265920.v1</identifier>
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    <author>Glen Jacob Smales</author>
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      <value>MOUSE</value>
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    <subject>
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      <value>60-230V</value>
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    <title language="eng">X-ray scattering datasets associated with the publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism"</title>
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      <value>Microporous polymers</value>
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    <title language="eng">X-ray scattering datasets associated with the publication "Side chain length dependent dynamics and conductivity in self assembled ion channels"</title>
    <abstract language="eng">X-ray scattering datasets for samples described in the 2022 publication "Side chain length dependent dynamics and conductivity in self assembled ion channels". This dataset includes both raw and processed X-ray scattering data for samples ILC8, ILC10, ILC12, ILC14 and ILC16 alongside background measurement files (BKG).</abstract>
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      <value>Columnar ionic liquid crystals</value>
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    <title language="eng">Small-angle scattering data analysis round robin dataset - Original for participants</title>
    <abstract language="eng">These are four datasets that were made available to the participants of the Small-angle Scattering data analysis round robin. The intent was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset.&#13;
&#13;
In this repository, there are:&#13;
1) a PDF document with more details for the study,&#13;
2) the datasets for people to try and fit,&#13;
3) an Excel spreadsheet to document the results.&#13;
&#13;
Datasets 1 and 2 were modified from: Deumer, Jerome, &amp; Gollwitzer, Christian. (2022). npSize_SAXS_data_PTB (Version 5) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5886834&#13;
&#13;
Datasets 3 and 4 were collected in-house on the MOUSE instrument.</abstract>
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      <value>SAXS</value>
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      <type>uncontrolled</type>
      <value>Small angle scattering</value>
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      <value>SANS</value>
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      <value>X-ray</value>
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      <value>Neutron</value>
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      <value>Human factor</value>
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      <value>Data analysis</value>
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    <subject>
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      <type>uncontrolled</type>
      <value>Data fitting</value>
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      <language>eng</language>
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      <value>Human influence</value>
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    <title language="eng">McSAS3</title>
    <abstract language="eng">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:&#13;
&#13;
- Multiprocessing is included, spread out over as many cores as number of repetitions!&#13;
- Full state of the optimization is stored in an organized HDF5 state file.&#13;
- Histogramming is separate from optimization and a result can be re-histogrammed as many times as desired.&#13;
- SasModels allow a wide range of models to be used&#13;
- If SasModels does not work (e.g. because of gcc compiler issues on Windows or Mac), an internal sphere model is supplied&#13;
- Simulated data of the scattering of a special shape can also be used as a McSAS fitting model. Your models are infinite!&#13;
- 2D fitting also works.</abstract>
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    <licence>GNU General Public License v3.0</licence>
    <author>Brian Richard Pauw</author>
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      <value>Automation</value>
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      <value>Command line</value>
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    <title language="eng">X-ray scattering Datasets of gold and silver nanoparticle composites, relating to the publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup"</title>
    <abstract language="eng">Wide-range X-ray scattering datasets and analyses for all samples described in the 2020 publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup". These datasets are composed by combining multiple small-angle x-ray scattering and wide-angle x-ray scattering curves into a single dataset. They have been analyzed using McSAS to extract polydispersities and volume fractions. They have been collected using the MOUSE project (instrument and methodology).</abstract>
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    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
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      <value>Waxs</value>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder: Capillary Flow-through Cell</title>
    <abstract language="eng">OpenSCAD, STL and technical drawings for the capillary flow-through cell designed primarily for use with The MOUSE instruments. &#13;
&#13;
This flow-through cell can be used in conjunction with:&#13;
&#13;
- Modular sample holder (10.5281/zenodo.7499416)&#13;
&#13;
- Solid sample rack/plate (10.5281/zenodo.7499424)&#13;
&#13;
- Laser-cut sample holder (10.5281/zenodo.7499437)</abstract>
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    <author>Glen Jacob Smales</author>
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  </doc>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder: Solid Sample Rack/Plate</title>
    <abstract language="eng">OpenSCAD, STL and technical drawings for the solid sample rack designed primarily for use with The MOUSE instruments. &#13;
&#13;
This solid sample rack can be used in conjunction with:&#13;
&#13;
- Laser-cut sample holder (10.5281/zenodo.7499437)&#13;
&#13;
- Modular sample holder (10.5281/zenodo.7499416)&#13;
&#13;
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)</abstract>
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    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
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      <value>X-ray scattering</value>
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    <subject>
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  </doc>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder: Laser-cut Sample Holder</title>
    <abstract language="eng">PDF file for the laser-cut sample holder designed primarily for use with The MOUSE instruments. &#13;
&#13;
This sample holder can be used in conjunction with:&#13;
&#13;
- Solid sample rack/plate (10.5281/zenodo.7499424)&#13;
&#13;
- Modular sample holder (10.5281/zenodo.7499416)&#13;
&#13;
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <subject>
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      <value>X-ray scattering</value>
    </subject>
    <subject>
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      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
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      <value>Sample holder</value>
    </subject>
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      <value>MOUSE</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
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  </doc>
  <doc>
    <id>56811</id>
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    <title language="eng">X-ray scattering datasets and simulations associated with the publication "Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine"</title>
    <abstract language="eng">This dataset contains the processed and analysed small-angle X-ray scattering data associated with all samples from the publications "Bio-SAXS of Single-Stranded DNA-Binding Proteins: Radiation Protection by the Compatible Solute Ectoine" (https://doi.org/10.1039/D2CP05053F).&#13;
&#13;
Files associated with McSAS3 analyses are included, alongside the relevant SAXS data, with datasets labelled in accordance to the protein (G5P), its concentration (1, 2 or 4 mg/mL), and if Ectoine is present (Ect) or absent (Pure). PEPSIsaxs simulations of the GVP monomer (PDB structure: 1GV5 ) and dimer are also included.&#13;
&#13;
TOPAS-bioSAXS-dosimetry extension for TOPAS-nBio based particle scattering simulations can be obtained from https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry which is further described in https://doi.org/10.26272/opus4-55751.&#13;
&#13;
This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under grant number 442240902 (HA 8528/2-1 and SE 2999/2-1). We acknowledge Diamond Light Source for time on Beamline B21 under Proposal SM29806. This work has been supported by iNEXT-Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission.</abstract>
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    <author>Glen Jacob Smales</author>
    <author>Marc Benjamin Hahn</author>
    <author>Dorothea C. Hallier</author>
    <author>H. Seitz</author>
    <subject>
      <language>eng</language>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Radiation protection</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microdosimetry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>G5P</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ectoine</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DNA-Binding protein</value>
    </subject>
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  <doc>
    <id>56777</id>
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    <title language="eng">High temperature in-vacuum flow-through sample holder (sandwich design version 1.1)</title>
    <abstract language="eng">Technical drawings and documents for building a compact, heated, vacuum compatible flow-through sample holder. This holder is in use at the BAM MOUSE instrument as well as at the I22 beamline at the Diamond Light Source (see references for instrument details). &#13;
&#13;
This holder has several features:&#13;
&#13;
- The holder can be used in vacuum environments as well as in atmosphere&#13;
&#13;
- It has two G 1/4" UNF fittings to attach HPLC tubing for (optionally) flowing a medium through the sample cell&#13;
&#13;
- There are two additional (unflowed) sample positions for backgrounds and calibrants, held at the same temperature&#13;
&#13;
- The low-mass design coupled with a 250W heating element can achieve heating rates of 1 degree C per second, when coupled (for example) with an Omron E5CC PID controller. &#13;
&#13;
- The sample holder insert can be made from various materials depending on the application. Sealing the sample from the vacuum can be achieved using kapton, teflon or Magic tape, depending on the temperature requirements. The inlet and outlet holes will need to be punctured with a needle to enable flow. &#13;
&#13;
- Large exit cones ensure a clear exit angle of at least 45 degrees two theta.&#13;
&#13;
- It has been tested with temperatures up to 400 degrees C.&#13;
&#13;
- Compression area has been raised and polished to ensure a good vacuum seal.</abstract>
    <identifier type="doi">10.5281/zenodo.7501030</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Bettina Röder</author>
    <author>Glen Jacob Smales</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Sample cell</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Sample holder</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Heated</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Flow-through</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Vacuum compatible</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>WAXS</value>
    </subject>
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  </doc>
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    <title language="eng">X-ray scattering datasets associated with the publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation"</title>
    <abstract language="eng">X-ray scattering datasets for samples described in the 2020 publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation". This dataset includes both raw and processed X-ray scattering data for samples PTCHSiO-Pr, Bu, Hx, Oc and De, alongside background measurements files (BKG). This data was collected using the MOUSE project (instrument and methodology).</abstract>
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    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>Mohamed Aejaz Kolmangadi</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Alkyls</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymers</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
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  </doc>
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    <title language="eng">Datasets of Antiaromatic COFs associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes"</title>
    <abstract language="eng">X-ray scattering and sorption data associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes". X-ray scattering data is provided for COF and POP materials, including data from stability tests, as three-column ascii files with columns q (nm-1), I (m-1) and uncertainty on I, as well as being provided in 2θ.</abstract>
    <identifier type="doi">10.5281/zenodo.7509377</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>J. Sprachmann</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Covalent Organic Frameworks</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Antiaromaticity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
  </doc>
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    <language>eng</language>
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    <pageLast/>
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    <title language="eng">Small-angle scattering data analysis round robin - Anonymized results, figures and Jupyter notebook</title>
    <abstract language="eng">The intent of this round robin was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset.&#13;
&#13;
This zip file contains the anonymized results and the jupyter notebook used to do the data processing, analysis and visualisation. Additionally, TEM images of the samples are included.</abstract>
    <identifier type="doi">10.5281/zenodo.7509710</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>Julian Rosalie</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Round robin</value>
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    <title language="eng">2PP-TestArtifact</title>
    <abstract language="eng">This repository contains a test artifact (TA), also called test structure, designed for two-photon polymerization (also known as Direct Laser Writing (DLW) or Two/Multi-photon lithography (2PA/MPA)). Test artifacts can be used to compare structures, to check options used by the slicer, check the state of the 2PP machine itself or to get a construction guidelines for a certain combination of power, velocity and settings.&#13;
&#13;
The associated paper can be found here: https://dx.doi.org/10.1088/1361-6501/acc47a&#13;
&#13;
General ideas behind the test artifact:&#13;
&#13;
1. optimized for 2PP-DLW&#13;
2. should be fast and easy to analyse with optical microscopy or 3. scanning electron microscopy without tilt.&#13;
3. short time to fabricate&#13;
4. include a reasonable amount of different features&#13;
5. bulk and small structures on the substrate</abstract>
    <identifier type="doi">10.6084/m9.figshare.22285204.v2</identifier>
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    <author>Sven Fritzsche</author>
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    <title language="eng">Raw and processed X-ray scattering datasets for: "Entering a new dimension in powder processing for advanced ceramics shaping"</title>
    <abstract language="eng">This dataset is a complete set of raw, processed and analyzed data, associated with the manuscript mentioned in the title.&#13;
&#13;
All associated metadata and processing history has been added. Particle size distribution analyses using McSAS are included as well.&#13;
&#13;
The samples consisted of a 4.2 mass% dispersion of yttria-stabilized zirconia nanoparticles in a cross-linked matrix. The measurements show a good dispersion with minimal agglomeration. The wide-angle region shows diffraction information consistent with zirconia.</abstract>
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    <enrichment key="ScientificNote">Data is stored in HDF5 containers following the NeXus structure definitions. Data is in absolute units, and with traceable scattering and intensity values following our "MOUSE" methodology, described in 10.1088/1748-0221/16/06/P06034 Data on the samples as well as backgrounds have been included as well as the processing sequence and -values. Data has been processed using the DAWN software package.</enrichment>
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    <author>Brian Richard Pauw</author>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder</title>
    <abstract language="eng">OpenSCAD, STL and technical drawings for the Modular sample holder designed primarily for use with The MOUSE instruments. &#13;
&#13;
This modular sample holder can be used in conjunction with the following:&#13;
&#13;
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)&#13;
&#13;
- Solid sample rack/plate (10.5281/zenodo.7499424)&#13;
&#13;
- Laser-cut sample holder (10.5281/zenodo.7499437)</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
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    <title language="eng">DACHS/MOFs/AutoMOFs_3/Synthesis</title>
    <abstract language="eng">The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations.  DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters. &#13;
&#13;
DACHS_MOFs is simultaneously used to test the DACHS principles. &#13;
&#13;
This upload contain synthesis data from AutoMOFs_3 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.</abstract>
    <identifier type="doi">10.5281/zenodo.11237815</identifier>
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    <enrichment key="ScientificNote">AutoMOFs_3What: 13 samples (M001 - M013)Why: Initial systems testing, Consistency/repeatability, Time, Stirring speed, Stirring bar, Reagent Age, Open/closedWhen:  14/07/2022Sample NamingSample denoted as "M" are synthesised by injecting the metal solution (Solution0) first (e.g. "metal first")How to view the files:To open files, any HDF5 compatable viewer should work (e.g. DAWN, HDF view, H5Web etc).  It is also possible to view files in Python using the h5py library. Jupyter notebooks will also be made available to explore the files.File structure:Detailed synthesis descriptions can be found for each sample within each file, and are stored in /DACHS/Synthesis/DescriptionExperimetal set-up are stored in /DACHS/Synthesis/DescriptionChemicals, including starting compounds, mixtures, and (potential-, target- and final) products are given in the /DACHS/ChemicalsParameters that might be of interest to the synthesis are stored in /DACHS/Synthesis/DerivedParametersAdditional notes on samples/oddities arrising from their synthesis are stored in /DACHS/Synthesis/DerivedParameters/NoteFile storage:To maintain compatability with scripts uploadedd to the DACHS community, data from this upload should be stored locally in the following file path: DACHS/MOFs/AutoMOFs_3/Synthesis</enrichment>
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    <author>Glen Jacob Smales</author>
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    <title language="eng">SASfit 0.94.12</title>
    <abstract language="eng">Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields.</abstract>
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    <licence>GNU General Public License v3.0</licence>
    <author>J. Kohlbrecher</author>
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    <title language="eng">SI Files for "Towards automation of the polyol process for the synthesis of silver nanoparticles"</title>
    <abstract language="eng">The graphml file: reaction_graph_AgNP.graphml is included. It contains topological information (Fig. 1 in the main text) about the reaction setup and metadata with reaction condtions. It used by the Python API used to control the Chemputer.&#13;
SAXS reports. The complete report sheets generated by McSAS are included. They contain extended information characterising the size distributions and the fitting parameters.&#13;
NP3_I: saxs_report_NP3_I.pdf&#13;
NP3_II: saxs_report_NP3_II.pdf&#13;
&#13;
NP3_III: saxs_report_NP3_III.pdf&#13;
&#13;
NP3_IV: saxs_report_NP3_IV.pdf&#13;
&#13;
NP5_I: saxs_report_NP5_I.pdf&#13;
&#13;
NP5_II: saxs_report_NP5_II.pdf&#13;
&#13;
NP5_III: saxs_report_NP5_III.pdf</abstract>
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    <enrichment key="ScientificNote">The graphml file: reaction_graph_AgNP.graphml is included. It contains topological information (Fig. 1 in the main text) about the reaction setup and metadata with reaction condtions. It used by the Python API used to control the Chemputer.SAXS reports. The complete report sheets generated by McSAS are included. They contain extended information characterising the size distributions and the fitting parameters.NP3_I: saxs_report_NP3_I.pdfNP3_II: saxs_report_NP3_II.pdfNP3_III: saxs_report_NP3_III.pdfNP3_IV: saxs_report_NP3_IV.pdfNP5_I: saxs_report_NP5_I.pdfNP5_II: saxs_report_NP5_II.pdfNP5_III: saxs_report_NP5_III.pdf</enrichment>
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    <author>Jako Wolf</author>
    <author>Tomasz Stawski</author>
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    <author>Andreas Thünemann</author>
    <author>Franziska Emmerling</author>
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    <title language="eng">DACHS/MOFs/AutoMOFs_5/Synthesis</title>
    <abstract language="eng">The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations.  DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters. &#13;
&#13;
DACHS_MOFs is simultaneously used to test the DACHS principles. &#13;
&#13;
This upload contain synthesis data from AutoMOFs_5 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.</abstract>
    <identifier type="doi">10.5281/zenodo.11237987</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificDateCreatedStart">01.05.2022</enrichment>
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    <enrichment key="ScientificNote">AutoMOFs_5What: 57 samples (H001 - H011, L001 - L007, M001 - M017, T000 - T021)Why: Consistency/repeatability, Injection speed, Injection order, Injection method, TimeWhen:  08/08/2022Sample NamingSample denoted as "H" are synthesised by hand, pouring the linker solution (Solution1) into the metal solution (Solution0), (e.g. "Hand sample, metal first")Sample denoted as "L" are synthesised by injecting the metal solution (Solution1) first (e.g. "linker first")Sample denoted as "M" are synthesised by injecting the metal solution (Solution0) first (e.g. "metal first")Samples denoted as "T" are synthesised by injecting the metal solution (Solution0) and linker solution (Solution1) simultaneously (e.g. "togeter")How to view the files:To open files, any HDF5 compatable viewer should work (e.g. DAWN, HDF view, H5Web etc). File structure:Detailed synthesis descriptions can be found for each sample within each file, and are stored in /DACHS/Synthesis/DescriptionExperimetal set-up are stored i</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <subject>
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      <type>uncontrolled</type>
      <value>Automation</value>
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    <title language="eng">Example configurations and test cases for the Python HDF5Translator framework.</title>
    <abstract language="eng">This is a set of use examples for the HDF5Translator framework. This framework lets you translate measurement files into a different (e.g. NeXus-compatible) structure, with some optional checks and conversions on the way. For an in-depth look at what it does, there is a blog post here. &#13;
&#13;
The use examples provided herein are each accompanied by the measurement data necessary to test and replicate the conversion. The README.md files in each example show the steps necessary to do the conversion for each. &#13;
&#13;
We encourage those who have used or adapted one or more of these exampes to create their own conversion, to get in touch with us so we may add your example to the set.</abstract>
    <identifier type="doi">10.5281/zenodo.10925971</identifier>
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    <enrichment key="ScientificNote">A more detailed description of the framework and the data can be found here: https://lookingatnothing.com/index.php/archives/4087</enrichment>
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    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>A. Moeez</author>
    <author>Anja Hörmann</author>
    <author>Ingo Breßler</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Measurement data conversion</value>
    </subject>
    <subject>
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      <value>Data conversion</value>
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      <value>HDF5</value>
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      <value>NeXus</value>
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      <value>NXsas</value>
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      <value>Framework</value>
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      <value>Python</value>
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    <title language="eng">Supplementary data set for "Seeds of imperfection rule the mesocrystalline disorder in natural anhydrite single crystals"</title>
    <abstract language="eng">In recent years, we have come to appreciate the astounding intricacy of the formation process of minerals from ions in aqueous solutions. In this context, a number of studies have revealed that nucleation in the calcium sulfate system is non-classical, involving the aggregation and reorganization of nanosized prenucleation particles. In a recent work we have shown that this particle-mediated nucleation pathway is actually imprinted in the resultant single micron-sized CaSO4 crystals. This property of CaSO4 minerals provides us with an unique opportunity to search for evidence of non-classical nucleation pathways in geological environments. In particular, we focused on the quintessential single crystals of anhydrite extracted from the Naica mine in Mexico. We elucidated the growth history from this mineral sample by mapping growth defects at different length scales. Based on these data we argue that the nano-scale misalignment of the structural sub-units observed in the initial calcium sulfate crystal seed propagate through different length-scales both in morphological, as well as strictly crystallographic aspects, eventually causing the formation of large mesostructured single crystals of anhydrite. Hence, the nanoparticle mediated nucleation mechanism introduces a 'seed of imperfection', which leads to a macroscopic single crystal, in which its fragments do not fit together at different length-scales in a self-similar manner. Consequently, anisotropic voids of various sizes are formed with very well-defined walls/edges. But, at the same time the material retains its essential single crystal nature. These findings shed new light on the longstanding concept of crystal structure.</abstract>
    <identifier type="doi">10.5281/zenodo.4943234</identifier>
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    <enrichment key="ScientificNote">Complete data sets: 1. DATA_SAXS_WAXS.zip - raw and reduced SAXS and WAXS measurements. NXS format and metadata. 2. M-ERSC2020110901CT.zip - raw X-ray microtomography dataset. TIFF format and metadata. 3. Video_1_CT_3D_overview_XY_rotation.avi - uncompressed video. 4. Video_2_CT_3D_overview_ZX_rotation.avi - uncompressed video. 5. Video_3_CT_3D_internal_structure_XY_rotation.avi - uncompressed video.</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Tomasz Stawski</author>
    <author>Glen Jacob Smales</author>
    <author>E. Scoppola</author>
    <author>D. Jha</author>
    <author>L. F. G. Morales</author>
    <author>A. Moya</author>
    <author>R. Wirth</author>
    <author>Brian Richard Pauw</author>
    <author>Franziska Emmerling</author>
    <author>A. E. S. Van Driessche</author>
    <subject>
      <language>eng</language>
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      <value>Calcium sulfate</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mesocrystal</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Anhydrite</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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    <title language="eng">DACHS/MOFs/AutoMOFs_4/Synthesis</title>
    <abstract language="eng">The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations.  DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters. &#13;
&#13;
DACHS_MOFs is simultaneously used to test the DACHS principles. &#13;
&#13;
This upload contain synthesis data from AutoMOFs_4 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.</abstract>
    <identifier type="doi">10.5281/zenodo.11237899</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificDateCreatedStart">01.04.2022</enrichment>
    <enrichment key="ScientificDateCreatedEnd">01.06.2024</enrichment>
    <enrichment key="ScientificGeolocation">Berlin</enrichment>
    <enrichment key="ScientificNote">AutoMOFs_4What: 54 samples (H001 - H010, L001 - L005, M001 - M015, P001 - P010, T000 - T013)Why: Consistency/repeatability, Injection speed, Injection order, Injection method, TimeWhen:  27/07/2022Sample NamingSample denoted as "H" are synthesised by hand, pouring the linker solution (Solution1) into the metal solution (Solution0), (e.g. "Hand sample, metal first")Sample denoted as "L" are synthesised by injecting the metal solution (Solution1) first (e.g. "linker first")Sample denoted as "M" are synthesised by injecting the metal solution (Solution0) first (e.g. "metal first")Sample denoted as "P" are synthesised by hand using a pipette, adding the linker solution (Solution1) into the metal solution (Solution0), (e.g. "Pipetted samplem, metal first")Samples denoted as "T" are synthesised by injecting the metal solution (Solution0) and linker solution (Solution1) simultaneously (e.g. "togeter")How to view the files:To open files, any HDF5 compatable viewer should work (e.g. DAWN, HDF view, H5Web etc).  It is also possible to view files in Python using the h5py library. Jupyter notebooks will also be made available to explore the files.File structure:Detailed synthesis descriptions can be found for each sample within each file, and are stored in /DACHS/Synthesis/DescriptionExperimetal set-up are stored in /DACHS/Synthesis/DescriptionChemicals, including starting compounds, mixtures, and (potential-, target- and final) products are given in the /DACHS/ChemicalsParameters that might be of interest to the synthesis are stored in /DACHS/Synthesis/DerivedParametersAdditional notes on samples/oddities arrising from their synthesis are stored in /DACHS/Synthesis/DerivedParameters/NoteFile storage:To maintain compatability with scripts uploadedd to the DACHS community, data from this upload should be stored locally in the following file path: DACHS/MOFs/AutoMOFs_4/Synthesis</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <subject>
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      <type>uncontrolled</type>
      <value>Automation</value>
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      <value>Procedure</value>
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      <value>Synthesis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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  </doc>
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    <title language="eng">DACHS/MOFs/AutoMOFs_1/Synthesis</title>
    <abstract language="eng">The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations.  DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters. &#13;
&#13;
DACHS_MOFs is simultaneously used to test the DACHS principles. &#13;
&#13;
This upload contain synthesis data from AutoMOFs_1 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.</abstract>
    <identifier type="doi">10.5281/zenodo.11236031</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificDateCreatedStart">01.01.2022</enrichment>
    <enrichment key="ScientificDateCreatedEnd">01.06.2024</enrichment>
    <enrichment key="ScientificGeolocation">Berlin, Germany</enrichment>
    <enrichment key="ScientificNote">AutoMOFs_1What: 13 samples (M000 - M012)Why: Initial systems testing, consistency/repeatability When:  08/02/2022Sample NamingSample denoted as "M" are synthesised by injecting the metal solution (Solution0) first (e.g. "metal first")How to view the files:To open files, any HDF5 compatable viewer should work (e.g. DAWN, HDF view, H5Web etc).  It is also possible to view files in Python using the h5py library. Jupyter notebooks will also be made available to explore the files.File structure:Detailed synthesis descriptions can be found for each sample within each file, and are stored in /DACHS/Synthesis/DescriptionExperimetal set-up are stored in /DACHS/Synthesis/DescriptionChemicals, including starting compounds, mixtures, and (potential-, target- and final) products are given in the /DACHS/ChemicalsParameters that might be of interest to the synthesis are stored in /DACHS/Synthesis/DerivedParametersAdditional notes on samples/oddities arrising from their synthesis are stored in /DACHS/Synthesis/DerivedParameters/NoteFile storage:To maintain compatability with scripts uploadedd to the DACHS community, data from this upload should be stored locally in the following file path: DACHS/MOFs/AutoMOFs_1/Synthesis</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synthesis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automation</value>
    </subject>
    <subject>
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      <type>uncontrolled</type>
      <value>Traceability</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Procedure</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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    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
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    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="eng">BAMresearch/HDF5Translator: A Framework for translating and transforming data between HDF5 files</title>
    <abstract language="eng">HDF5Translator is a Python framework for translating and transforming data between HDF5 files. It supports operations like unit conversion, dimensionality adjustments, and subtree copying, making it suitable for managing and manipulating a wide range of scientific datasets.</abstract>
    <identifier type="doi">10.5281/zenodo.10927639</identifier>
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    <enrichment key="ScientificGeolocation">Berlin, Germany; Graz, Austria; Washington, DC, USA</enrichment>
    <enrichment key="ScientificNote">A detailed description of the software can be found here: https://lookingatnothing.com/index.php/archives/4087</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>Anja Hörmann</author>
    <author>Abdul Moeez</author>
    <author>Ingo Breßler</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Measurement data conversion</value>
    </subject>
    <subject>
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      <value>NXsas</value>
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      <type>uncontrolled</type>
      <value>Framework</value>
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      <value>Python</value>
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    <subject>
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      <value>Methodology</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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  <doc>
    <id>57207</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <pageLast/>
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    <title language="eng">Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"</title>
    <abstract language="eng">Summary:&#13;
&#13;
This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:&#13;
&#13;
Paper abstract:&#13;
&#13;
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.&#13;
&#13;
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q&lt;0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour.  &#13;
&#13;
The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.&#13;
&#13;
While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.</abstract>
    <identifier type="doi">10.5281/zenodo.7764044</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Sofya Laskina</author>
    <author>Aakash Naik</author>
    <author>Glen Jacob Smales</author>
    <author>Janine George</author>
    <author>Ingo Breßler</author>
    <author>Philipp Benner</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray</value>
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    <subject>
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      <type>uncontrolled</type>
      <value>Simulation</value>
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      <type>uncontrolled</type>
      <value>Scattering</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanomaterials</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>PDF</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Total scattering</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>3D Fourier transform</value>
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    <subject>
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      <type>uncontrolled</type>
      <value>High resolution</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>FFT</value>
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  <doc>
    <id>60611</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
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    <title language="eng">DACHS/MOFs/AutoMOFs_2/Synthesis</title>
    <abstract language="eng">The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations.  DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters. &#13;
&#13;
DACHS_MOFs is simultaneously used to test the DACHS principles. &#13;
&#13;
This upload contain synthesis data from AutoMOFs_2 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.</abstract>
    <identifier type="doi">10.5281/zenodo.11236074</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificDateCreatedStart">01.02.2022</enrichment>
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    <enrichment key="ScientificGeolocation">Berlin, Germany</enrichment>
    <enrichment key="ScientificNote">AutoMOFs_2What: 10 samples (M001 - M004, T001 - T006)Why: Initial systems testing, consistency/repeatability, Injection speed, Injection order, Injection methodWhen:  23/03/2022Sample NamingSample denoted as "M" are synthesised by injecting the metal solution (Solution0) first (e.g. "metal first")Samples denoted as "T" are synthesised by injecting the metal solution (Solution0) and linker solution (Solution1) simultaneously (e.g. "togeter")How to view the files:To open files, any HDF5 compatable viewer should work (e.g. DAWN, HDF view, H5Web etc).  It is also possible to view files in Python using the h5py library. Jupyter notebooks will also be made available to explore the files.File structure:Detailed synthesis descriptions can be found for each sample within each file, and are stored in /DACHS/Synthesis/DescriptionExperimetal set-up are stored in /DACHS/Synthesis/DescriptionChemicals, including starting compounds, mixtures, and (potential-, target- and final) products are given in the /DACHS/ChemicalsParameters that might be of interest to the synthesis are stored in /DACHS/Synthesis/DerivedParametersAdditional notes on samples/oddities arrising from their synthesis are stored in /DACHS/Synthesis/DerivedParameters/NoteFile storage:To maintain compatability with scripts uploadedd to the DACHS community, data from this upload should be stored locally in the following file path: DACHS/MOFs/AutoMOFs_2/Synthesis</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automation</value>
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    <subject>
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      <type>uncontrolled</type>
      <value>Procedure</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synthesis</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
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    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
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