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    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>researchdata</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
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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="ScientificGeolocation">Berlin, Germany</enrichment>
    <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>
      <type>uncontrolled</type>
      <value>Calcium sulfate</value>
    </subject>
    <subject>
      <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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    <id>61343</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
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    <language>eng</language>
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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>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Procedure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synthesis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
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  </doc>
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    <id>60243</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
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    <language>eng</language>
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    <publisherName>Zenodo</publisherName>
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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>
      <language>eng</language>
      <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>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
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    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
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    <id>59797</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>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <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>
    <enrichment key="ScientificResourceTypeGeneral">Software</enrichment>
    <enrichment key="ScientificDateCreatedStart">01.01.2024</enrichment>
    <enrichment key="ScientificDateCreatedEnd">04.04.2024</enrichment>
    <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>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data conversion</value>
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      <type>uncontrolled</type>
      <value>HDF5</value>
    </subject>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>NeXus</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>NXsas</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Framework</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Python</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Methodology</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="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
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    <id>57207</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <pageLast/>
    <pageNumber/>
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    <issue/>
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    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
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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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    <enrichment key="ScientificDateCreatedStart">01.06.2022</enrichment>
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    <enrichment key="ScientificNote">Jupyter notebook, MOUSE measurements, VASP calculation details, Electron density maps and associates.</enrichment>
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    <enrichment key="RelatedIdentifier">https://nbn-resolving.org/urn:nbn:de:kobv:b43-572067</enrichment>
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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>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanomaterials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>PDF</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Total scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>3D Fourier transform</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High resolution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>FFT</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
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    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <collection role="institutes" number="">VP Vizepräsident</collection>
    <collection role="institutes" number="">VP.1 eScience</collection>
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    <id>55649</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
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    <language>eng</language>
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    <publisherName>Royal Society of Chemistry</publisherName>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Tuning ceria catalysts in aqueous media at the nanoscale: how do surface charge and surface defects determine peroxidase- and haloperoxidase-like reactivity</title>
    <abstract language="eng">Designing the shape and size of catalyst particles, and their interfacial charge, at the nanometer scale can radically change their performance. We demonstrate this with ceria nanoparticles. In aqueous media, nanoceria is a functional mimic of haloperoxidases, a group of enzymes that oxidize organic substrates, or of peroxidases that can degrade reactive oxygen species (ROS) such as H2O2 by oxidizing an organic substrate. We show that the chemical activity of CeO2−x nanoparticles in haloperoxidase- and peroxidaselike reactions scales with their active surface area, their surface charge, given by the ζ-potential, and their surface defects (via the Ce3+/Ce4+ ratio). Haloperoxidase-like reactions are controlled through the ζ-potential as they involve the adsorption of charged halide anions to the CeO2 surface, whereas peroxidase-like reactions without charged substrates are controlled through the specific surface area SBET. Mesoporous CeO2−x particles, with large surface areas, were prepared via template-free hydrothermal reactions and characterized by small-angle X-ray scattering. Surface area, ζ-potential and the Ce3+/Ce4+ ratio are controlled in a simple and predictable manner by the synthesis time of the hydrothermal reaction as demonstrated by X-ray photoelectron spectroscopy, sorption and ζ-potential measurements. The surface area increased with synthesis time, whilst the Ce3+/Ce4+ ratio scales inversely with decreasing ζ-potential. In this way the catalytic activity of mesoporous CeO2−x particles could be tailored selectively for haloperoxidase- and peroxidase-like reactions. The ease of tuning the surface properties of mesoporous CeO2x particles by varying the synthesis time makes the synthesis a powerful general tool for the preparation of nanocatalysts according to individual needs.</abstract>
    <parentTitle language="eng">Nanoscale</parentTitle>
    <identifier type="doi">10.1039/D2NR03172H</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">19.09.2022</enrichment>
    <author>E. Pütz</author>
    <author>Glen Jacob Smales</author>
    <author>O. Jegel</author>
    <author>Franziska Emmerling</author>
    <author>W. Tremel</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ceria</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Zeta potential</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <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>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
  </doc>
  <doc>
    <id>60611</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>researchdata</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <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>
    <enrichment key="ScientificDateCreatedEnd">01.06.2024</enrichment>
    <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>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">true</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <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>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Procedure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synthesis</value>
    </subject>
    <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>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
</export-example>
