Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1A, 52074 Aachen, Germany
Further information of analytic methods and general synthesis were deposited. Furthermore NMR spectra for the determination of rate constants and thermodynamics are published.
Experimental Data to the publication „From real waste to real value - Highly active bisguanidine organocatalysts for open- and closed-loop recycling of polyesters under industrially relevant conditions"
This is a data publication hosted by the research data repository RADAR.
Pure Molecular Inorganic Rings: Mixed Group 14/15 Metallacycles
Linderazulen aus einer invasiven Pflanze
The dataset comprises analytical data for the characterization of the synthesized compounds and computational studies.
HPLC, HRMS, IR, NMR, UV-Vis, Computational Studies
Dataset for "Enantioselective Intramolecular C-H Alkylation Catalyzed by a Nonsymmetric Chiral Cobalt Porphyrin"
e. Technische Universität Berlin, Institute of Biotechnology, Chair of Bioprocess Engineering, Berlin, Germany
a. Institute of Technical and Macromolecular Chemistry, RWTH Aachen, Worringerweg 2, 52074 Aachen, Germany
c. Institute of Inorganic Chemistry, RWTH Aachen, Landoltweg 1a, 52074 Aachen, Germany and d. Bioeconomy Science Center (BioSC), Forschungszentrum Jülich GmbH, Jülich, Germany
b. Laboratory of Polymeric and Composite Materials, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons, Place du Parc 23, Mons, 7000, Belgium
a. Institute of Technical and Macromolecular Chemistry, RWTH Aachen, Worringerweg 2, 52074 Aachen, Germany and g. Institute for a Sustainable Hydrogen Economy (INW-2), Forschungszentrum Jülich, Marie-Curie-Str. 5, 52428 Jülich, Germany
Berliner Hochschule für Technik, Department VIII − Mechanical Engineering, Event Technology and Process Engineering, Environmental and Bioprocess Engineering Laboratory, Berlin, Germany
Further SEC data and HPLC data for the chemical recycling of PLA and PHA with Ru/CeO2 catalysts were deposited.
Bundesministerium für Forschung, Technologie und Raumfahrt
Experimental Data to the publication „Impact of molecular weight, additives and copolymers on the chemical recycling of (bio)plastics using solid Ruthenium-based catalysts”
"On-Water" Photosensitization Enables Redox Neutral Acylation and Alkylation of Quinones
Max Planck Institute for Chemical Energy Conversion
Experimental data to the publication "Formic Acid Stabilization on Supported Ionic Liquid Phases: Insights from Solid-State NMR Spectroscopy"
RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 52074 Aachen (Germany)
RWTH Aachen University, Fluid Process Engineering (AVT.FVT), Forckenbeckstraße 51, 52074 Aachen (Germany)
The coordination geometries of the hypersurface, all NMR spectroscopic data, all GPC data and Raman spectroscopic data were deposited for a model-based analysis of robust and non-toxic Zn catalysts for the ring opening polymerization of lactide in the polymer melt.
Experimental data to the publication "Taking the next step – Model-based analysis of robust and non-toxic Zn catalysts for the ring opening polymerization of lactide in the polymer melt"
École Polytechnique Fédérale de Lausanne
NMR spectroscopic raw data for all figures of the publication (including the Supporting Information) are given. Additional data is composed of all primary data, that is not directly shown in the publication, but used for subsequent analysis (e.g. T1 relaxation measurements).
Experimental data to the publication "Controlling the guanidinium cation rotation by cation-π interactions"
Wiegand, Thomas (RWTH Aachen University)
Heterobimetallic Cu(I)–Rh(I) and Cu(I)–Ir(I) Complexes: Synthesis, Catalytic Applications in Transfer Hydrogenation and Photophysical Properties
The euroSAMPL1 challenge was devoted to the prediction of aqueous pKa values of small drug-like molecules provided as SMILES strings and, as a novel challenge component, included a peer evaluation of submissions concerning FAIR criteria as well as reproducibility (FAIR+R).
The dataset comprises analytical data for the characterization of the synthesized compounds, computational studies and data from transient IR spectroscopy.
HPLC, HRMS, IR, Luminescence, NMR, UV-Vis, Computational Studies, Transient IR Spectroscopy
Dataset for "Enantioselective Photochemical Generation of a Short-Lived, Twisted Cycloheptenone Isomer: Catalytic Formation, Detection, and Consecutive Chemistry"
Dataset with emission spectra of CdSe/CdS core/shell quantum dots (QDs) in a single nanoparticle mass spectrometer at trap temperatures from 50 to 300 K. Additional meta information and analysis scripts are included. From the gas phase emission spectra the temperature of the respective QDs is determined, using calibration data of QDs on a surface. A model for the QD temperature in the gas phase is refined based on the experimental results.
Dataset for Publication "Probing the Temperature of Quantum Dots in a Cryogenic Ion Trap by Fluorescence Spectroscopy"
Helmholtz-Zentrum Berlin für Materialien und Energie Institute of Electrochemical Energy Storage
Dataset for: Controlling and Understanding the Impact of Closed Pore Size on Na -Storage in Hard Carbons via Controlled Pyrolysis of Molecular Precursors
This data set includes the dynamic light scattering raw data for the characterization of the particles, raw and processed fluorescent microscopy micrographs used for the analysis of their distribution at the interface and some AFM results. It further includes the data related to Figure 2, 4, 5 and 7 in the main manuscript.
Dataset belonging to the Publication: "Capillary Driven Self-Assembly of Soft Ellipsoidal Microgels at the Air/Water Interface"
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH
University of Tartu, Institute of Chemistry
Dataset for: "Controlling the structure and sodium storage properties of glucose-derived hard carbons by pre-carbonization heating rate"
raw data for: A Cyclic Ion Mobility and DFT Study of the Structures, Isomer Space and Isomer Interconversion of Lanthanide Bromide Clusters, LnxBr3x 1‒, x=1-6
Data to the figures in the publication, raw data to zetasizer, multi-angle DLS, SLS, SAXS and Raman
Dataset belonging to publication: "Microgels react to incorporation of solutes: Superchaotropic Nano-ions"
The metadata file "msei_final" contains the following metadata per dataset: sample_id, molfile, ontology term, analysis_id, instruments, authors, content, molfile_id
The collection was gained from contributions of the following scientists: Alexander B. Braun, André Jung, Angela Wandler, Arnaud Westeel, Chloé Liagre, Christoph Zippel, Cornelia Mattern, Daniel Knoll, Danny Wagner, Eduard Spuling, Florian Mohr, Georg Manolikakes, Hannes Kühner, Harald Kelm, Helena Šimek, Ilga Kristine Krimmelbein, Irina Protasova, Isabelle Wessely, Jana Barylko, Janina Beck, Jasmin Busch, Jérôme Klein, Jérôme Wagner, Julian Brückel, Ksenia Kutonova, Laura Holzhauer, Lisa Schmidt, Lukas Langer, Lutz-F. Tietze, Martin Nieger, Mirja Dinkel, Miro Hałaczkiewicz, Nicolai Rosenbaum, Nicolai Wippert, Nicole Jung, Niklas Krappel, Olaf Fuhr, Patrick Hodapp, Simon Oßwald, Simone Gräßle, Stefan Bräse, Susanne Moser, Sylvain Grosjean, Sylvia Vanderheiden-Schroen, Thomas Hurrle, Victor Larignon, Vikas Aggarwal, Yannick Matt, Yichuan Wang, Zhen Zhang
The dataset was gained as a subset of information from Chemotion repository after (1) filtering for mass spectrometry data with a precision of 0.001 Da, and (2) removal of duplicates
The provided zip folder includes 599 datasets including at least one *.jdx file each and one metadata file "msei_final" with metadata describing the 599 datasets
This collection contains mass spectrometry data that were collected in the research data repository Chemotion from 2019-2023. The scientists who contributed to this collection are given as additional information (-> Other) to this dataset. The dataset was collected to enable the systematic re-use of the mass spectrometry data in Chemotion repository.
Ministry of Science, Research and Arts Baden-Württemberg
Chemotion Repository - Data collection: mass spectrometry data
Raw data for Nanoscale - Polyoxometalate-cyclodextrin aggregates in isolation: Probing the conformer space and binding affinities
Fluid Process Engineering (AVT, FVT), RWTH Aachen University, Forckenbeckstraße 51, 52074 Aachen, Germany
Institute of Textile Technology, RWTH Aachen University Otto-Blumenthal-Straße 1, 52074 Aachen, Germany
Institute of Bio- and Geosciences: Plant Sciences, Forschungszentrum Jülich GmbH, Wilhelm-Johnen-Straße 52428 Jülich, Germany
. NGP2 Biorefinery, RWTH Aachen University, Forckenbeckstraße 51, Aachen 52074, Germany
Institute of Bio- and Geosciences: Plant Sciences, Forschungszentrum Jülich GmbH, Wilhelm-Johnen-Straße 52428 Jülich, Germany and RWTH Aachen University
NMR spectroscopic data, DSC and TGA data and further information of the kinetics of the polymerisation of lactide and lignin were deposited.
Experimental Data to the publication "Towards a Greener Bioeconomy: Synthesis and Characterization of Lignin-Polylactide Copolymers"
AFM images and force-distance curves of microgels in Film 1 at the solid-liquid interface and results after analysis, recorded in Force Volume mode
Force Volume Measurements of Film 1 Belonging to the Publication: "From single microgels to dense microgel monolayers – investigation by atomic force microscopy"
Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1a, 52074 Aachen (Germany)
In this manuscript the synthesis of two new guanidine hydroquinoline ligands and six new zinc complexes were described. The activity of these complexes in lactide polymerization under industrial conditions is evaluated. Further, the depolymerisation is tested. The experimental MALDI-ToF-MS data were deposited here whereas other spectroscopic data (NMR and IR spectra) are deposited in the chemotion repository.
Experimental MALDI-ToF-MS data to the publication "Effective Ligand Design: Zinc Complexes with Guanidine Hydroquinoline Ligands for Fast Lactide Polymerization and Chemical Recycling"
Karlsruher Institut für Technologie (KIT) Institut für Technische Chemie und Polymerchemie (ITCP)
Polyacrylonitrile Coated SiO2 Nanoparticles: Coating Thickness Characterization via Size Exclusion Chromatography
A Versatile Flow Reactor Platform for Machine Learning Guided RAFT Synthesis and Amidation of Poly(pentafluorophenyl acrylate)
Carbon Supported Polyoxometalates as Recyclable Solid Acid Catalysts in Aqueous Reactions
RWTH Aachen University, Institute of Physical Chemistry
Micro- and nanogels are widely used to stabilise emulsions and simultaneously implement their responsiveness to the external stimuli. One of the factors that improves the emulsion stability is the nanogel softness. Here, we study how the softest nanogels that can be synthesised with precipitation polymerisation of N-isopropylacrylamide (NIPAM), the ultra-low crosslinked (ULC) nanogels, stabilise oil-in-water emulsions. We show that ULC nanogels can efficiently stabilise emulsions already at low mass concentrations. These emulsions are resistant to droplet flocculation, stable against coalescence, and can be easily broken upon an increase in temperature. The resistance to flocculation of the ULC-stabilised emulsion droplets is similar to the one of emulsions stabilised by linear pNIPAM. In contrast, the stability against coalescence and the temperature-responsiveness closely resemble the one of emulsions stabilised by regularly crosslinked pNIPAM nanogels. The reason for this combination of properties is that ULC nanogels can be thought of as colloids in between flexible macromolecules and particles. As a polymer, ULC nanogels can efficiently stretch at the interface and cover it uniformly. As a regularly crosslinked nanogel particle, ULC nanogels protect emulsion droplets against coalescence by providing a steric barrier and rapidly respond to changes in external stimuli thus breaking the emulsion. This polymer-particle duality of ULC nanogels can be exploited to improve the properties of emulsions for various applications, for example in heterogeneous catalysis or in food science.
Analytical data belonging to the publication "Harnessing the polymer-particle duality of ultra-soft nanogels to stabilise smart emulsions"
Photoelectrochemical Synthesis of Benzo[b]phosphole Oxides via Sequential P–H/C–H Bond Functionalizations - Correction
Fully Sensitized Upconversion Nanoparticles as Efficient Catalysts for NIR-Driven UV Photochemistry
Photoelectrochemical Synthesis of Benzo[b]phosphole Oxides via Sequential P–H/C–H Bond Functionalizations
Peri-Tetracene from 1,1′-Bitetracene: Zipping up Structurally Defined Graphene Nanoribbons
RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 52074 Aachen, Germany
Optimized coordinates otained from DFT calculations, Cyclic Voltammetry measurements and results of stopped-flow UV/Vis spectroscic measurements were deposited.
Stopped-flow UV/Vis spectroscopic measurements
Experimental Data to the publication ""Electron transfer kinetics of a series of copper complexes with tripodal tetradentate guanidine quinolinyl ligands"
NMR spectroscopic data, GPC data, DSC data and Raman spectroscopic data for the ring-opening polymerisation of lactide and depolymerisation of polylactide of a series of non toxic Fe catalyst were deposited.
Experimental Data to the publication "Understanding Structure-Activity Relationships: Iron(II) Complexes of “Legacy Guanidines” as Catalysts for the Synthesis of Polylactide"
AFM images and force-distance curves of microgels in FIlm 3 at the solid-liquid interface and results after analysis, recorded in Force Volume mode
Force Volume Measurements of Film 3 Belonging to the Publication: "From single microgels to dense microgel monolayers – investigation by atomic force microscopy"
Institute of Electrochemistry, Ulm University
Institute of Physical Chemistry, Friedrich Schiller University Jena
Institute of Chemical Engineering, Ulm University
Institute for Physical Chemistry, Friedrich Schiller University Jena
Institute for Technical Chemistry and Environmental Chemistry, Friedrich Schiller University Jena
Leibniz Institute of Photonic Technology (Leibniz-IPHT)
Dataset for: "Exploring the Influence of Metal Incorporation and Porosity Optimization on the H2O2 Production Efficiency of Templated Poly(Heptazine Imides)"
Distinct ligand- and metal-centered phosphorescence in a terbium carbazolyl complex
Aleksandra Vidyakina, Alex Braun, Alexander B. Braun, Alina Hermann, Andreas Link, André Jung, Changming Hu, Chloé Liagre, Christian Conrads, Christoph Schissler, Christoph Zippel, Claudine Herlan, Cornelia Mattern, Daniel Knoll, Fabian Hundemer, Florian Mohr, Franziska Spruner von Mertz, Georg Manolikakes, Helena Šimek, Ilga Kristine Krimmelbein, Irina Protasova, Isabelle Wessely, Janina Beck, Jasmin Busch, Joana Krämer, Joshua Heck, Julian Brückel, Jérôme Klein, Konstantin Kröckert, Ksenia Kutonova, Laura Holzhauer, Lisa Schmidt, Lukas Langer, Maria Marques, Mareen Stahlberger, Melanie Paul, Michael Konstantinos Bogdos, Nicolai Rosenbaum, Nicolai Wippert, Nicole Jung, Niklas Krappel, Nilima Manoj Kumar, Patrick Hodapp, Rachel Janßen, Regina Schmidt, Robin Bär, Simon Oßwald, Simone Gräßle, Stefan Marschner, Steffen Otterbach, Susanne Kirchner, Sylvain Grosjean, Sylvia Vanderheiden-Schroen, Thomas Hurrle, Till Opatz, Timo Sehn, Toni Ditfe, Ulrich Herber, Vanessa Koch, Victor Larignon, Xujun Qiu, Yannick Matt, Yichuan Wang, Yu-Chieh Huang, Zhen Zhang
The collection was gained from contributions of the following scientists: Aleksandra Vidyakina, Alex Braun, Alexander B. Braun, Alina Hermann, Andreas Link, André Jung, Changming Hu, Chloé Liagre, Christian Conrads, Christoph Schissler, Christoph Zippel, Claudine Herlan, Cornelia Mattern, Daniel Knoll, Fabian Hundemer, Florian Mohr, Franziska Spruner von Mertz, Georg Manolikakes, Helena Šimek, Ilga Kristine Krimmelbein, Irina Protasova, Isabelle Wessely, Janina Beck, Jasmin Busch, Joana Krämer, Joshua Heck, Julian Brückel, Jérôme Klein, Konstantin Kröckert, Ksenia Kutonova, Laura Holzhauer, Lisa Schmidt, Lukas Langer, Maria Marques, Mareen Stahlberger, Melanie Paul, Michael Konstantinos Bogdos, Nicolai Rosenbaum, Nicolai Wippert, Nicole Jung, Niklas Krappel, Nilima Manoj Kumar, Patrick Hodapp, Rachel Janßen, Regina Schmidt, Robin Bär, Simon Oßwald, Simone Gräßle, Stefan Marschner, Steffen Otterbach, Susanne Kirchner, Sylvain Grosjean, Sylvia Vanderheiden-Schroen, Thomas Hurrle, Till Opatz, Timo Sehn, Toni Ditfe, Ulrich Herber, Vanessa Koch, Victor Larignon, Xujun Qiu, Yannick Matt, Yichuan Wang, Yu-Chieh Huang, Zhen Zhang
The metadata file "meta_data.json" contains the following metadata per dataset: sample_id, cano_smiles, kind, analysis_id, authors, affiliations, content, datasets, filename, identifier and instrument.
The provided zip folder includes 4183 *.jdx files and one metadata file "meta_data.json" with metadata describing all the files
This dataset comprises experimental data obtained from the characterization of chemical compounds synthesized across various chemical laboratories. The data was published in the Chemotion repository which primarily serves to validate findings in scientific publications, in compliance with diverse funding agencies and publisher recommendations. At the time of export, a majority of the data originated from the chemical laboratories at the Karlsruhe Institute of Technology, with a smaller portion contributed by other research institutes in Germany.
Chemotion Repository - Data collection: FT-IR spectroscopy data (Chemotion IR)
Department Competence Center for Micro- and Nanotechnologies Leibniz Institute of Photonic Technology
Dataset for: "Understanding the interplay between pore structure and ionic liquid interaction on the gas uptake of microporous carbons"
Exploring the inhibitory potential of the antiarrhythmic drug amiodarone against Clostridioides difficile toxins TcdA and TcdB
Institute of Experimental and Clinical Pharmacology, Toxicology and Pharmacology of Natural Products, Ulm University Medical Center
Centro de Investigación en Enfermedades Tropicales and Facultad de Microbiología, Universidad de Costa Rica
The intestinal pathogen Clostridioides difficile is the leading cause of antibiotic-associated diarrhea and pseudomembranous colitis in humans. The symptoms of C. difficile-associated diseases (CDADs) are directly associated with the pathogen’s toxins TcdA and TcdB, which enter host cells and inactivate Rho and/or Ras GTPases by glucosylation. Membrane cholesterol is crucial during the intoxication process of TcdA and TcdB, and likely involved during pore formation of both toxins in endosomal membranes, a key step after cellular uptake for the translocation of the glucosyltransferase domain of both toxins from endosomes into the host cell cytosol. The licensed drug amiodarone, a multichannel blocker commonly used in the treatment of cardiac dysrhythmias, is also capable of inhibiting endosomal acidification and, as shown recently, cholesterol biosynthesis. Thus, we were keen to investigate in vitro with cultured cells and human intestinal organoids, whether amiodarone preincubation protects from TcdA and/or TcdB intoxication. Amiodarone conferred protection against both toxins independently and in combination as well as against toxin variants from the clinically relevant, epidemic C. difficile strain NAP1/027. Further mechanistic studies suggested that amiodarone’s mode-of-inhibition involves also interference with the translocation pore of both toxins. Our study opens the possibility of repurposing the licensed drug amiodarone as a novel pan-variant antitoxin therapeutic in the context of CDADs.
Zip file includes all figures of the Schumacher et al. manuscript with PDF files providing the original image data and Excel calculations that were used to generate the figures.
Controlled Synthesis and Post-Modification of Polypentafluorostyrene in Continuous Flow
Copper(II)-Photocatalyzed Radical Anellation of Nitroalkanes with Alkenes or Alkynes for the Synthesis of Isoxazolines and Isoxazoles
Revisiting Polymer Coatings on Nanoparticles: Correlation between Molecular Weight and Coating Thickness in Semi-Controlled Polymerizations
All NMR spectroscopic data, GPC data and Raman spectroscopic data for the ring opening polymerisation of lactide of a non toxic Zn catalyst were deposited. Furthermore, the NMR spectroscopic data for the depolymerisation of various polymers with the Zn complex were depostied.
Experimental Data to the publication "A Multitool for Circular Economy – Fast Ring-Opening Polymerization and Chemical Recycling of (Bio)polyesters Using a Single Aliphatic Guanidine Carboxy Zinc Catalyst"
School of Chemistry and Physics, University of KwaZulu-Natal, Pietermaritzburg Campus, Private Bag X01, Pietermaritzburg 3209, South Africa
Raman spectroscopic data and information of the determination of the kinetics of the polymerisation and NMR spectroscopic data and information of the kinetics of the depolymerisation experiments were deposited.
Experimental Data to the publication "Mononuclear and multinuclear O^N^O-donor Zn(II) complexes as robust catalysts for the production and depolymerization of poly(lactide)"
Magnetic Properties of Monomeric and Polymeric Stannolediide Complexes of the Rare Earth
This data was collected and processed as part of the CRC 985 INF project. It was used to create an overview of the data-producing methods available and employed throughout the project and their associated file types. This information was used as a basis for the associated manuscript (see related identifiers). The Jupyter Notebook used to create the figures in the manuscipt is included within this dataset. Furthermore, the surveys give insight into research data management practices within this project and large, interdisciplinary projects in general.
Dataset belonging to the publication "Data-Producing Methods in CRC 985: Recommendations for Research Data Management in Large Interdisciplinary Projects"
Software for creating plots: Gnuplot, software for visualization: VMD, software for simulation (Molsim, write an e-mail to authors for access to the code), software for starting simulations (write an e-mail to authors for access to the code), all simulations were carried out on High Performance Cluster CLAIX2018-GPU
In this work, we modeled the uptake of cationic oligomers in anionic pH-responsive networks. We varied the pK-values for the monomers in the network and the monomers in the oligomers. Further, we varied the influence of concentration and oligomer length. Besides the uptake, we investigated the ionization and swelling behavior of the network. Finally, a purification run was mimicked for selected systems.
microgels, oligomers, oligopeptide, pH-responsive, constant-pH
Dataset belonging to the publication "Monte Carlo simulation of the ionization and uptake behavior of cationic oligomers into pH-responsive polyelectrolyte microgels of opposite charge - a model for oligopeptide uptake and release"
North Dakota State University Department of Physics
Underlying small-angle neutron scattering (SANS) data supporting the journal article titled "Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment". SANS with contrast variation shows the shape adaptation of ellipsoidal microgels in response to their environment.
Analytical data belonging to the publication "Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment"
Spectroscopic Data for "Photochemical Insights on Acyl Azolium Salts Enable the Design of a Tandem Hydrogen Atom Transfer/Halogen Atom Transfer Acylation of Alkyl Bromides and Chlorides"
AFM images and force-distance curves of microgels in Film 2 at the solid-liquid interface and results after analysis, recorded in Force Volume mode
Force Volume Measurements of Film 2 Belonging to the Publication: "From single microgels to dense microgel monolayers – investigation by atomic force microscopy"
Fédération de Recherche FERMAT, CNRS, Toulouse, France
Laboratoire de Génie Chimique, Université de Toulouse, CNRS, INPT, UPS, Toulouse, France
Laboratoire de Génie Chimique, Université de Toulouse, CNRS, INPT, UPS, Toulouse, France and Fédération de Recherche FERMAT, CNRS, Toulouse, France
DOSY NMR spectroscopic data and time-series of grey-level images at 100 Hz (exposure time 0.8-4ms) of a 16-bit sCMOS PCO Edge 2560×2160 px camera were deposited.
Experimental Data to the publication "Reactive Mass Transfer around Isolated Bubbles Rising in a Thin-Gap Cell"
Fédération de Recherche FERMAT, CNRS, Toulouse
GLC, HPLC, HRMS, IR, Luminescence, NMR, UV-Vis, Computational Studies
Dataset for "Photochemical deracemization of 2,3-allenoic acids mediated by a sensitizing chiral phosphoric acid catalyst"
carbon nitride, poly(heptazine imide), porous materials, hollow spheres, H2O2 production
Dataset for: "Engineering Porous Hollow Metal-Poly(heptazine imide) Spheres: An Optimized Synthetic Strategy for Controlling Surface, Morphology, and Properties"
Control over Ba(II)-mediated Single-Chain Polymer Nanoparticle Compaction by Dynamic Metal Complexation
This dataset serves as a wrapper to all datasets belonging to the published article "From single microgels to dense microgel monolayers – investigation by atomic force microscopy". See related identifiers for the individual DOIs as well as README.
Data belonging to the Publication: "From single microgels to dense microgel monolayers – investigation by atomic force microscopy"
Synthesis of α-Amino Acids by ConPET-mediated CO2 Fixation into Amides
NMR and optical data for Publication: Nucleophilic Addition of Bulky Aryl Substituents to Pentacene-6,13-quinone
Nucleophilic Addition of Bulky Aryl Substituents to Pentacene-6,13-quinone
On demand switching from mono-silylene to bis-silylene to access mono-, di- and mixed coinage metal complexes
Alkali Metal Complexes of a Phosphine−Functionalized Cyclooctatetraene
ESI Merocyanine-Based Photoacids as Recyclable Catalysts in Visible-Light-Driven Transformations
This dataset covers additional analytical data and supplementary 3D printer files of a publication describing an NMR-based screening approach to monitor the formation of complexes. Changes within reaction mixtures containing metals and ligands were recorded on a small scale via a simple but reliable protocol. Based on the obtained data, we could draw conclusions on the formation of 2-(1', 2', 3'-triazol-1'yl)quinoxaline-based transition metal complexes. The NMR screening results obtained were confirmed by the repetition of selected experiments on a large scale (reported in the repository Chemotion) and wherever possible, the type of complex obtained was evaluated by crystal structure elucidation (reported in the CCDC). We could show the versatile complexation of the selected ligands with copper, gold, and silver in a bridging, chelating, or monodentate manner. The calculated theoretical properties supported the experimental results and enabled initial in silico predictions of similar compounds before conducting the complexation experiments and structural analyses. Links to further data in the Chemotion repository: https://dx.doi.org/10.14272/collection/cbu_2022-01-18; https://dx.doi.org/10.14272/collection/LSH_2023-12-07_2. Links to further data in the CCDC can be obtained with the following submission numbers: CCDC-2336030 to CCDC-2336038.
Additional Datasets and Files for Publication "Identification of novel triazolylquinoxaline-based metal complexes supported by experimental and virtual screenings"
Data collected at PSI (SANS I) and ILL (D11)
The bulk modulus, K, quantifies the elastic response of an object to an isotropic compression. For soft compressible colloids, knowing K is essential to accurately predict the suspension response to crowding. Most colloids have complex architectures characterized by different softness, which, additionally, depends on compression. In this article, we determine the different values of K for the various morphological parts of individual nanogels and probe the changes of K with compression. Our method uses a partially-deuterated polymer, which exerts the required isotropic stress, and small-angle neutron scattering with contrast matching to determine the form factor of the particles without any scattering contribution from the polymer. We show a clear difference in softness, compressibility and evolution of $K$ between the shell of the nanogel, and the rest of the particle, depending on the amount of crosslinker used in their synthesis.
Analytical data belonging to the publication "Resolving the different bulk moduli within individual soft nanogels using small-angle neutron scattering"
Photoswitchable unnatural amino acids (psUAAs) play a crucial role in the engineering of light-sensitivity in enzymes, which holds significant promise for diverse applications such as biotherapy and biocatalysis. Besides near-quantitative photoconversion, the success and expediency of a psUAA for a certain application is defined by its interaction potential with the enzyme, its thermal stability and its effective wavelength of irradiation. To establish high versatility in the current repertoire, we have designed and synthesized six psUAAs based on azobenzene, arylazopyrazole, arylazothiazole, hemithioindigo and spiropyran photoswitches. The resulting psUAAs exhibit an enhanced interaction potential within an enzyme owing to their capacity for hydrogen bonding, ionic interactions, and metal ion coordination. Moreover, we observed diverse photochemical behaviors among the psUAAs, with four of them reversibly switching between the isomers with purely visible light. Notably, we identified orthogonal aminoacyl-tRNA synthetases that facilitate the incorporation of five of the six psUAAs co-translationally and computationally analyzed the synthetase-psUAA interactions. Finally, we evaluated the photochemical behavior of the five psUAAs within an enzymatic model and tested the photocontrol of catalysis confirming their diversity. Ultimately, our findings significantly expanded the repertoire of psUAAs and demonstrated their feasibility for enzyme engineering studies.
Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering
Raw and processed Force Volume measurement of PNIPAM-co-APMH microgels and microgel monolayers at the solidl-liquid interface
Dataset belonging to the publication: ""Investigation of microgel monolayers with the colloidal probe technique: how concentration and temperature allow tuning the properties of a microgel coating​"
Naphthohydroquinone manuscript primary research data
In this study, the uptake of oppositely charged guest molecules in a pH-responsive polyelectrolyte microgel modeled as a bead-spring network was systematically investigated. For this purpose, Monte Carlo simulations were used. To narrow down system complexity, the guest molecules were modeled as charged hard spheres.
Dataset belonging to publication "Exploring guest molecule uptake in pH-responsive polyelectrolyte microgels via Monte Carlo simulations"
Inverse Vulcanization of Activated Norbornenyl Esters - A Versatile Platform for Functional Sulfur Polymers
Optimized geometries of the charged and neutral solutes as well as all the numerical values of gas phase acidities, solvation free energies, and pKa values
Data belonging to the publication "DISSOLVE: Database of ionic solutes’ solvation free energies"
Further NMR spectroscopic data were deposited for a model-based analysis of robust and non-toxic Zn catalysts for the ring opening polymerization of lactide in the polymer melt.
Experimental data to the publication "Taking the next step – Model-based analysis of robust and non-toxic Zn catalysts for the ring opening polymerization of lactide in the polymer melt" - Part 2
Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany
Experimental and DFT optimised coordinates were deposited.
Experimental data and optimised coordinates to the publication Geometrical Benchmarking and Analysis of Redox Potentials of Copper(I/II) Guanidine-Quinoline Complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (Part III)
Silicon-Based Azo Compound-Mediated CO Activation and N₂ Release
Primary_Data for Preassembly-Controlled Radical Recombination at Bismuth: Decarboxylative C–N Coupling with Sulfonamides
HORIZON EUROPE European Research Council
On-Surface Synthesis and Characterization of Pentadecacene and its Gold Complexes
AFM images and force-distance curves of single microgels at the solid-liquid interface and results after analysis, recorded in Force Volume mode
Force Volume Measurements of Single Microgels Belonging to the Publication: "From single microgels to dense microgel monolayers – investigation by atomic force microscopy"
Institut für Physikalische Chemie, RWTH Aachen University
Dataset for the publication "Monte Carlo simulation of the ionization and uptake behavior of cationic oligomers into pH-responsive polyelectrolyte microgels of opposite charge - a model for oligopeptide uptake and release"
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany and Bioeconomy Science Center (BioSC), Forschungszentrum Jülich GmbH, 52425 Jülich
NMR spectroscopic data and SEC data for the synthesis of Lignin-Polycaprolactone Copolymers were deposited.
Experimental data to the publication "From Biomass to Polymers: Kinetic Analysis and Sustainable Synthesis of Lignin-Polycaprolactone Copolymers "
VTT Technical Research Centre of Finland
This dataset contains the data on which the publication "Interfacial rheology of polyelectrolyte microgel monolayers: correlation between mechanical properties and phase behavior at oil-water interfaces" is based. Files are structured according to the different methods used. All measurements are presented as individual .txt-files.
Interfacial shear rheology, interfacial dilatational rheology, Langmuir trough compression experiments
Dataset belonging to the publication "Interfacial rheology of polyelectrolyte microgel monolayers: correlation between mechanical properties and phase behavior at oil-water interfaces"
Institute of Physical Chemistry, RWTH Aachen University
All optimized molecular geometries and multi-angle dynamic light scattering measurements.
Data belonging to the publication "Understanding the Monomer Deuteration Effect on the Transition Temperature of poly(N-isopropylacrylamide) Microgels in H2O"
Data for "Ultrafast Studies of Different Oxidation and Protonation States of Rhodamine 6G and Implications for Photocatalysis"
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany and b. Institute of Nanostructure and Solid State Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany
b. Institute of Nanostructure and Solid State Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany
The manuscript deals with the influence of different substituents of guanidine quinoline ligands on the electron transfer properties of the corresponding Cu(I) and Cu(II) complexes. The complexes were characterized with various methods but for further explanations of the substituents’ influences DFT calculations were essential. Correlations between the experimental and theoretical results revealed a deeper understanding of the properties of the copper complexes depending on the ligands’ substituents.
Density functional theory (DFT) calculations were performed with Gaussian 16 using the default UltraFine grid. The geometry optimizations were started from the geometry of the solid-state structures if available using the TPSSh functional and with the Ahlrichs type basis set def2-TZVP as implemented in Gaussian 16. As solvent model, the Polarizable Continuum Model (PCM) was used as implemented in Gaussian 16. As empirical dispersion correction, the D3 dispersion with Becke–Johnson damping was used as implemented in Gaussian 16.
DFT optimised coordinates of six TMG guanidine ligands, five Cu(I) TMG guanidine complexes and five Cu(II) TMG guanidine complexes were deposited.
Bundesministerium für Bildung und Forschung
DFT Optimised coordinates to the publication "Manipulating Electron Transfer − The Influence of Substituents on Novel Copper Guanidine Quinoline Complexes"
Luminescent Ionic Heterobimetallic Diphosphine-β-diketiminate Complexes
In the present study, the response of ionic microgels to crowding is investigated. The microgels in the charged and uncharged state are probed in concentrated suspensions consisting of either neutral and charged microgels. We combined small-angle X-ray scattering (SAXS) and small-angle neutron scattering (SANS) with contrast variation to obtain information on both particle-to-particle arrangement and response of individual microgels in the same suspensions. The results clearly show that domination of faceting or deswelling is determined by the charge state of the microgel and its surroundings. The dataset includes the following measurements: SAXS and SANS in diluted and concentrated suspensions, form factor fits to the SANS and SAXS data, dynamic light scattering (DLS) data, viscosimetry data.
Analytical data belonging to the publication: "Self-healing of charged nanogels in neutral and charged environments"
This dataset contains the data used to create the figure in the associated publication "Interfacial fluid rheology of soft particles". In the folder _article and _SM the data used to realise the different figures can be found. For every figure/panel you can find the set of data as .txt, .csv or .dat (Matbal).
Dataset belonging to the Publication: "Interfacial fluid rheology of soft particles"
Inverse Vulcanization of All-cis-fluorinated Cyclohexylacrylate: Tailored Polymer Design for Li-S Battery Cathode Materials
NMR, optical and electrochemical data for Publication: Rearrangement Cascade Initiated by Nucleophilic Benzyne Attack on 3,6-Di(2-pyridyl)-1,2-diazines
Rearrangement Cascade Initiated by Nucleophilic Benzyne Attack on 3,6-Di(2-pyridyl)-1,2-diazines
The structural characterization of microgels at interfaces is fundamental to understand both their 2D phase behavior and their role as stabilizers that enable emulsions to be broken on demand. However, this characterization is usually limited by available experimental techniques, which do not allow a direct investigation at interfaces. To overcome this difficulty, here we employ neutron reflectometry, which allows us to probe the structure and responsiveness of the microgels in-situ at the air-water interface. We investigate two types of microgels with different cross-link density, thus having different softness and deformability, both below and above their volume phase transition temperature, combining experiments with computer simulations of realistic in silico synthesized microgels. We find that temperature only affects the portion of microgels in water, while the strongest effect of the microgels softness is observed in their ability to protrude into the air. In particular, standard microgels have an apparent contact angle of few degrees, while ultra-low cross-linked microgels form a flat polymeric layer with zero contact angle. Altogether, this study provides an in-depth microscopic description of how different microgel architectures affect their arrangements at interfaces, and will be the foundation for a better understanding of their phase behavior and assembly.
Analytical data belonging to the publication "In-situ Study of the Impact of Temperature and Architecture on the Interfacial Structure of Thermo-responsive Microgels"
3D Printable Polyelectrolyte Complex- integrated Interpenetrating Network Hydrogels with Customizable Mechanical Strength and pH-Responsiveness
Tailored Polyurethane Synthesis from AB-type Monomer
Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, Aachen, D-52074, Germany and DWI – Leibniz Institute for Interactive Materials, Aachen, D-52074, Germany and Aachen Maastricht Institute for Biobased Materials, Maastricht University, RD Geleen, 6167, The Netherlands
Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, Aachen, D-52074, Germany and DWI – Leibniz Institute for Interactive Materials, Aachen, D-52074, Germany
Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, D-52074, Germany
Raw and processed data for DLS and NMR spectroscopic measurements belonging to the publication "Depolymerization of PLA Catalyzed by Guanidine-Modified Microgels".
Dynamic light scattering (DLS) was performed to investigate the hydrodynamic radii of the synthesized microgels. Nuclear magnetic resonance (NMR) spectroscopy was performed to analyze the depolymerization of polylactide (PLA) applying guanidine-modified microgels.
The dataset contains the unprocessed DLS data in .asc file format. Furthermore, the dataset contains the NMR spectroscopic raw data, processed NMR spectroscopic data in .jdx file format, and the evaluation of the NMR spectroscopic data in .csv file format.
Dataset belonging to the publication: "Depolymerization of PLA Catalyzed by Guanidine-Modified Microgels"
Naturstoffe isolieren und charakterisieren
The dataset comprises analytical data for the characterization of the synthesized compounds, computational studies and data from transient absorption spectroscopy.
HPLC, HRMS, IR, Luminescence, NMR, UV-Vis, CV, Computational Studies, Transient Absorption Spectroscopy
Dataset for "Oxetane Cleavage Pathways in the Excited State: Photochemical Kinetic Resolution as an Approach to Enantiopure Oxetanes"
Fluid Process Engineering (AVT.FVT), RWTH Aachen University, Forckenbeckstraße 51, 52074 Aachen, Germany
Further NMR spectroscopic date, SEC data and Raman spectroscopic data for the ring opening polymeisation of lactide with a non toxic Zn catalyst were deposited.
Experimental Data to the publication "Advancing Tools for Advancing Catalysts – Expanding the Understanding of Non-Toxic Zn Guanidine Catalysts for the Ring Opening Polymerization of Lactide towards Industrial Application with Model-Based Analysis"
NMR, EPR and optical data for Publication: The Dark State of Heptacene
University of Chemistry and Technology, Prague
The dataset comprises NMR data for all screening experiments, analytical data for the characterization of the synthesized compounds and computational details.
White Phosphorus, Photocatalysis, 5-Aryldeazaflavin, Organophosphorus Compounds, Triarylphosphines, Tetraarylphosphonium Salts
Dataset for "Deazaflavin-Catalyzed Arylation of White Phosphorus with Aryl Bromides and Chlorides"
Leibniz Institute of Plant Biochemistry (IPB)
Cyclic voltammetry experiment of the complex [Cu(TMGqu)2]PF6, previously reported by Stanek at al. 2017. This dataset and its description is published as a first draft to enable a discussion about how to report on cyclic voltammetry data - it refers to the preprint: https://doi.org/10.26434/chemrxiv-2023-95s19.
Analytical data: cyclic voltammetry - Version v.1.1
The dataset comprises analytical data for the characterization of the synthesized compounds.
HORIZON EUROPE Marie Sklodowska-Curie Actions
Dataset for "Kinetic Resolution of Heterocyclic Lactams by a Photocatalytic Cobalt-Catalyzed Dehydrogenation"
Forschungszentrum Jülich, Jülich Centre for Neutron Science
The softness of an object can be quantified by one of the fundamental elastic moduli. The bulk modulus of the particle is most appropriate in the presence of isotropic compressions. Here, we use small-angle neutron scattering with contrast variation to directly access the bulk modulus of polymeric nanocapsules – pNIPAM-based hollow nanogels. We show that the size of the cavity is the most important quantity that determines the softness of hollow nanogels. During initial compression, the polymer collapses into the cavity and leads to a large change in the particle volume, resulting in a very small initial bulk modulus. Once the cavity is partially occupied by the polymer, the hollow nanogels become significantly stiffer since now the highly crosslinked network has to be compressed. Furthermore, we show that the larger the cavity, the softer the nanogel.
Analytical data belonging to the publication "Experimental determination of the bulk moduli of hollow nanogels as model system for nanocarriers"
1H NMR Data of Linderazulene with Peaks, Integrals, Multiplets and Assignments added with TopSpin and MNova
This data package contains the results of a large-scale analysis of author guidelines from several publishers and journals active in chemistry research, showing how well the publishing landscape supports different criteria.
The current landscape of author guidelines in chemistry through the lens of research data sharing
Max-Planck Institut für Chemische Energiekonversion
Updated Datapack "The accuracy of carbon-13 NMR magnetic-shielding tensors calculated by periodic DFT: Case study on the distinction of crystalline serine phases"
Brazilian Agricultural Research Corporation
GEOMAR Helmholtz Centre for Ocean Research Kiel
Fundação de Apoio à Pesquisa do Distrito Federal
Antimicrobial Prenylated Isoflavones from the Leaves of the Amazonian Medicinal Plant Vatairea guianensis Aubl.
"The accuracy of carbon-13 NMR magnetic-shielding tensors calculated by periodic DFT: Case study on the distinction of crystalline serine phases"
The Inorganic Cobalt Sandwich Complex [(η5-P5)Co(η3-P3)]−
Phosphinoamine coinage metal complexes with coumarin fluorophore: Synthesis, characterization, and in vitro (photo)cytotoxicity
Leibniz Institute of Photonic Technology
Dataset for: "Inducing Hard Carbon-like Sodium Storage Behavior in Graphitizable Carbon via Post-Synthetic Introduction of Closed Porosity"
Azobenzene-enhanced 3D printed complex hydrogels: Unlocking light and pH responsiveness in Polyelectrolyte-based networks
1,2-Aminosulfonylation of Alkenes via Photoexcited Cu(I)- Substrate Complex: A Three-Component Coupling Approach
Synthesis of molecular organo-f-element-polyphosphides with non-classical divalent lanthanide precursors
An iron guanide complex was evaluated for its depolymerisation activity of polylactide (alcoholysis and aminolysis). Catalyst recycling, scale-up experiments and solvent-free alcoholysis were also studied.
Polylactide, Depolymerisation, Guanidine complexes
Experimental Data to the publication "Open Loop Recycling – Guanidine Iron(II) Polymerization Catalyst for the Depolymerization of Polylactide"
Versatile Solvent-free Synthesis Platform for Thin High Performance CPEs
AFM images of single microgels and microgels in dense monolayers at the solid-liquid interface, recorded in PeakForce Tapping mode
PeakForce Tapping Measurements Belonging to the Publication: "From single microgels to dense microgel monolayers – investigation by atomic force microscopy"
For the publication "Coupling of Droplet on Demand Microfluidcs with ESI/MS to Study Single Cell Catalysis", the dataset contains MS data, images and videos relevant for the analysis, as well as the MATLAB script for processing the MRM data. Additional data not included in the publication has also been added.
Dataset belongs to the publication "Coupling of Droplet on Demand Microfluidcs with ESI/MS to Study Single Cell Catalysis" V1.0
GC-MS Traces, All NMR Spectra (FIDs) of References and Reactions, IR Spectra
Analytical data and reference spectra for the publication: Influence of Rare Earth Elements on Prebiotic Reaction Networks Resembling the Biologically Relevant Krebs Cycle
Raw and processed data for: Dynamic and Static Light Scattering, Small-angle Neutron Scattering, Small-angle X-ray Scattering (for binary mixtures), Capillary Viscosimetry, Shear Rheology, Photographs of Sample vials. Molecular dynamics simulation: LAMMPS input and data files for regular and hollow microgels, raw data for biased umbrella sampling (distances) and processed data for concentrated binary mixtures (volumes).
Dataset belonging to the publication: "Phase behavior of binary mixtures of hollow and regular microgels"
Institute of Bio and Geosciences (IBG-3: Agrosphere), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany, and Bioeconomy Science Center (BioSC), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
Institute of Neuroscience and Medicine (INM-5: Nuclear Chemistry) Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
Institute of Bio and Geosciences (IBG-3: Agrosphere), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany, Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1A, 52074 Aachen, Germany and Bioeconomy Science Center (BioSC), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1A, 52074 Aachen, Germany, and Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
1Institute of Bio and Geosciences (IBG-3: Agrosphere), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany) and Bioeconomy Science Center (BioSC), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
Further NMR and IR spectroscopic data, SEC data and TGA and DSC data for the ring opening polymerisation of 14C-lactide with a non toxic Zn catalyst were deposited.
Bioeconomy Science Center financially supported by the Ministry of Culture and Science
Experimental Data to the publication "Synthesis of Micro 14C-Labelled Polylactide for Environmental Assessment Analysis"
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen (Germany)
Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan
Further NMR spectroscopic data, SEC and DSC data for the polymerization and recycling experiments and optimised coordinates of the theoretical calulatios were deposited.
Japan Society for the Promotion of Science
Experimental data to the publication "All-round Talent: Unique Zinc Guanidine Catalyst Performs Efficiently in Polymerization of (Bio)Polyesters and Chemical Recycling"
Raw and processed data for DLS, EPR, and SAXS measurements belonging to the publication "Catalyzed Henry Reaction by Compartmentalized Copper-Pyrazolyl-Complex Modified Microgels"
Dataset belonging to the publication: "Catalyzed Henry Reaction by Compartmentalized Copper-Pyrazolyl-Complex Modified Microgels"
Data for Publication: The Elusive Chemistry of Pyrroloquinoline Quinone Dimethyl Ester Lanthanide Complexes in Biomimetic Alcohol Oxidation
Analytical data and reference spectra for the publication: A bioinorganic view on the potential chemical space of hydroxyphenylpyruvate dioxygenase- like (HPDL) enzymes
Synthesis of Polyimide-PEO Copolymers: Toward Thermally Stable Solid Polymer Electrolytes for Lithium-Metal Batteries
RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 5207 Aachen, Germany and Bioeconomy Science Center (BioSC), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 5207 Aachen, Germany
NMR spectroscopic data, GPC data, kinetic data and data for the determination of the activation energy, activation enthalpy and the activation entropy via an Eyring plot for the depolymerisation activity of polylactide, catalyst recycling, scale-up experiments and solvent-free alcoholysis of a non toxic Zn catalyst were deposited.
Experimental Data to the publication "Open- and Closed-Loop Recycling: Highly Active Zinc Bisguanidine Polymerization Catalyst for the Depolymerization of Polyesters"
MicroPlastiX - Weathered polymer and biofilm spectra
Database of Raman and ATR-FTIR spectra of weathered and biofouled polymers
The JPI Oceans Project MicroPlastiX consortium members
The deposit here includes only the chemical raw data (spectra.zip) and the related metadata (metadata.json). Readers are recommended to visit the source repository of the project (https://github.com/robna/MPX_specDB), which includes also an interactive app that can be used to view or selectively download the data. It also provides more in depth explanations on methodology and extensive metadata descriptors.
This dataset is a spectroscopic library structured as a document database. It contains Raman and ATR-FTIR spectra of weathered and biofouled polymers.
Heteropolyacids and Ruthenium on Covalent Triazine Frameworks - A Bifunctional, Recyclable Catalyst for Bio-based Tandemsystems
Introducing Photochemical Action Plots as a Tool for Unlocking On-Off Switchable Behavior in a Polymeric Eosin Y Photocatalyst
All optimized molecular geometries produced during this work
Data belonging to the publication "Blind prediction of toluene/water partition coefficients using COSMO-RS: Results from the SAMPL9 challenge"
Cyclic voltammetry experiment of the complex [Cu(TMGqu)2]PF6, previously reported by Stanek at al. 2017. This dataset and its description are published as a first draft to enable a discussion about how to report on cyclic voltammetry data - it refers to the preprint: https://doi.org/10.26434/chemrxiv-2023-95s19.
Analytical data: cyclic voltammetry - Draft v.1.0
A Novel Synthetic Pathway to Lanthanide Triple-Decker Complexes
3D-Printed Hydrogels from Recycled Cellulose for Biomedical Applications
RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 52074 Aachen
Cyclic voltammetric data, UV/Vis spectroscopic data and DFT optimized structures of the complexes are deposited.
Experimental Data to the publication "The Golden Goal of Entatic State Model Design: Lowering the Internal Reorganization Energy Leads to Exponential Increase in Electron Transfer Rate"
Further NMR spectroscopic data, GPC data and Raman spectroscopic data for the ring opening polymerisation of lactide of a non toxic Zn catalyst were deposited.
Experimental Data to the publication "A Multitool for Circular Economy – Fast Ring-Opening Polymerization and Chemical Recycling of (Bio)polyesters Using a Single Aliphatic Guanidine Carboxy Zinc Catalyst" - part II
Catalyst-Free, Scalable, Green-Light-Mediated Iodoamination and Further Transformation of Olefins under Continuous Flow Conditions
Ministerium für Innovation, Wissenschaft und Forschung des Landes Nordrhein-Westfalen
HPLC, HRMS, IR, NMR, Computational Studies
Dataset for "Photochemical Deracemization of Chromanes and its Application to the Synthesis of Enantiopure Bioactive Compounds"
AFM images of single microgels and microgels in dense monolayers at the solid-air interface, recorded in Tapping mode
Tapping Measurements Belonging to the Publication: "From single microgels to dense microgel monolayers – investigation by atomic force microscopy"
Electronic supporting information to Maste et al. - The Accuracy Limit of Chemical Shift Predictions for Species in Aqueous Solution
Photo-Catalyzed Synthesis of Indanones from Aromatic Aldehydes and Terminal Alkynes
A FAIR, machine-learning-ready resource with feedstock composition, process conditions, product yields, and energy/carbon metrics
Center for the Transformation of Chemistry
Format: CSV (UTF-8 encoding) Size: 3,693 rows × 145 columns Temporal Coverage: 1982-2026 (40+ years of published research) Temperature Range: 200-400°C (typical hydrothermal conditions) Feedstock Families: 15+ standardized categories (e.g., Softwood, Hardwood, Agricultural Residue, Herbaceous, Kraft Lignin) Data Completeness: Core features (C, O, temperature, time) >98%; product yields 70-80%; detailed product composition 20-40% Schema: Standardized column names, units, and yield bases; metadata provided in JSON, XML, and CSV formats
- All yields normalized to dry or dry-ash-free feedstock basis as specified in yield_basis column - Oxygen content calculated by difference when not directly measured (documented in O_method column) - HHV estimated using Channiwala-Parikh correlation when not experimentally measured (flagged in HHV_feedstock_method) - Lignocellulosic composition imputed for ~4% of records using ML models trained on family-specific patterns - Closure flags (LCH_closure_flag) indicate quality of lignocellulosic balance (sum of Lignin+Cellulose+Hemicellulose) - Some studies report combined gas+water yields; separated when possible, otherwise flagged - Catalyst = 'none' explicitly indicates non-catalytic runs - FAIR-compliant: machine-readable metadata, standardized schemas, comprehensive provenance, CC-BY-4.0 license
The related GitHub repository containing advanced data analysis, sanity checks, metadata , curation examples... is provided through this link https://github.com/SFETNI/BiomassLignocellulose-HTL-HTT-HTC-Conversion-Data
======================================== TECHNICAL METADATA Biomass HTT/HTL Dataset ======================================== DATASET IDENTIFICATION ---------------------- Title: Biomass HTT/HTL Dataset Version: 1.0.0 Created: 2026-01-06 License: CC-BY-4.0 DATASET DIMENSIONS ------------------ Total Rows (Experimental Runs): 3,693 Total Columns (Features): 145 Temporal Coverage: 1982-2026 (40+ years) KEYWORDS -------- - biomass - hydrothermal liquefaction - hydrothermal treatment - HTL - HTC - bio-oil - biochar - lignocellulosic biomass - lignin - machine learning - LCA DATA STRUCTURE -------------- The dataset is organized into 9 column groups with 145 total features: 1. PROVENANCE (6 columns) - paper_title, DOI, year, Provenance, Ref, process_type - Purpose: Source publication tracking and reference metadata 2. FEEDSTOCK IDENTITY (2 columns) - Feedstock, Family_std - Purpose: Biomass type identification and standardized classification 3. FEEDSTOCK COMPOSITION (16 columns) - Elemental: C_feed_wt_pct, H_feed_wt_pct, O_feed_wt_pct, N_feed_wt_pct, S_feed_wt_pct, Ash_feed_wt_pct - Polymeric: Lignin_feed_wt_pct, Cellulose_feed_wt_pct, Hemicellulose_feed_wt_pct, Extractives_feed_wt_pct - Ratios: O_C_feed_molar, H_C_feed_molar - Energy: HHV_feed_MJ_per_kg - Indices: LRI (Lignin Readiness Index) - Moisture: Moisture_min_wt_pct_ar, Moisture_max_wt_pct_ar 4. PROCESS CONDITIONS (16 columns) - Temperature: T_reaction_C (typically 200-400°C) - Time: t_residence_min, t_ramp_min - Reactor: process_subtype, reactor, atmosphere - Medium: solvent_or_medium, IC_feed_wt_pct_slurry, water_biomass_ratio_kg_kg - Pressure: pressure_reaction_MPa - Catalyst: catalyst, cat_biomass_ratio_kg_kg - Other: heating_rate_C_per_min, stirring_rpm, yield_basis, separation_method 5. YIELDS (7 columns) - Mass yields: Yield_biooil_wt_pct, Yield_char_wt_pct, Yield_aqueous_wt_pct, Yield_gas_wt_pct, Yield_gas_water_wt_pct - Energy yields: Energy_yield_biooil_pct, Energy_yield_char_pct 6. BIO-OIL PROPERTIES (9 columns) - Elemental: C_biooil_wt_pct, H_biooil_wt_pct, O_biooil_wt_pct, N_biooil_wt_pct, S_biooil_wt_pct - Ratios: O_C_biooil_molar, H_C_biooil_molar - Energy: HHV_biooil_MJ_per_kg - Carbon recovery: Carbon_yield_biooil_pct 7. CHAR PROPERTIES (9 columns) - Elemental: C_char_wt_pct, H_char_wt_pct, O_char_wt_pct, N_char_wt_pct, S_char_wt_pct - Ratios: O_C_char_molar, H_C_char_molar - Energy: HHV_char_MJ_per_kg - Carbon recovery: Carbon_yield_char_pct 8. TRACKING (24 columns) - Method documentation: C_method, O_method, OC_method, HC_method, S_method, etc. - Imputation flags: LRI_imputed, HHV_feedstock_imputed, Lignin_imputed, cellulose_imputed, hemicellulose_imputed, Ash_imputed - Quality notes: C_Note, O/C_Note, H/C_Note, t_note - Source tracking: LRI_imputed_source 9. OTHER / DERIVED DESCRIPTORS (76 columns) - Compositional: LCH_total_wt_pct, Lignin_share_pct, Holo_share_pct, sum_LCH_wt_pct, sum_CHONSAsh_wt_pct - Quality flags: LCH_closure_flag, Ash_adjusted - Imputed values: LCH_total_imputed_wt_pct, Lignin_imputed_from_LCH, cellulose_imputed_from_LCH, hemicellulose_imputed_from_LCH - Readiness indices: LRI_dd, CeRI_dd, HeRI_dd, HRI_dd, CRI_dd, HeRI_comp_dd - Fractions: CeFrac_dd, L_share_idx, CeFrac_idx, CeFrac_mb - Estimates: Lignin_HHV_est, Lignin_C_est, Lignin_est, Holocellulose - Normalized features: inv_OC, inv_HC, ash_inv, C_norm, HHV_norm - Performance indices: LPI, HoPI - Source tracking for all imputed/derived features DATA COMPLETENESS BY GROUP --------------------------- Core Features (>98% complete): - C_feed_wt_pct: 100.0% - O_feed_wt_pct: 100.0% - H_feed_wt_pct: 98.7% - T_reaction_C: 99.97% - t_residence_min: 99.65% - O_C_feed_molar: 100.0% - H_C_feed_molar: 100.0% - HHV_feed_MJ_per_kg: 100.0% - Family_std: 100.0% Compositional Features: - Lignin_feed_wt_pct: 96.18% - Cellulose_feed_wt_pct: 95.61% - Hemicellulose_feed_wt_pct: 95.61% - Ash_feed_wt_pct: 99.68% - N_feed_wt_pct: 78.53% - S_feed_wt_pct: 54.78% Process Conditions: - reactor: 92.5% - solvent_or_medium: 99.86% - IC_feed_wt_pct_slurry: 98.08% - water_biomass_ratio_kg_kg: 90.74% - atmosphere: 65.88% - heating_rate_C_per_min: 24.51% - stirring_rpm: 21.18% Product Yields: - Yield_biooil_wt_pct: 80.67% - Yield_char_wt_pct: 71.41% - Yield_gas_wt_pct: 30.73% - Yield_aqueous_wt_pct: 26.1% Bio-oil Properties: - C_biooil_wt_pct: 36.15% - HHV_biooil_MJ_per_kg: 36.61% - H_biooil_wt_pct: 35.07% - O_biooil_wt_pct: 34.09% - Carbon_yield_biooil_pct: 32.39% - Energy_yield_biooil_pct: 31.76% Char Properties: - HHV_char_MJ_per_kg: 25.24% - H_char_wt_pct: 21.31% - C_char_wt_pct: 20.82% - O_char_wt_pct: 20.8% - Energy_yield_char_pct: 22.2% - Carbon_yield_char_pct: 19.04% DATA TYPES ---------- - String (categorical): 44 columns Examples: Feedstock, Family_std, reactor, catalyst, process_type, DOI - Float (continuous): 91 columns Examples: T_reaction_C, t_residence_min, Yield_biooil_wt_pct, C_feed_wt_pct - Integer: 1 column Examples: year - Boolean (flags): 9 columns Examples: Ash_adjusted, HHV_feedstock_imputed, Lignin_imputed, N_imputed UNITS OF MEASUREMENT -------------------- Temperature: °C (degrees Celsius) Time: min (minutes) Pressure: MPa (megapascals) Energy: MJ/kg (megajoules per kilogram) Composition: wt% (weight percent, dry basis unless specified) Yields: wt% (weight percent of initial dry feedstock) Ratios: dimensionless or molar ratios Speed: rpm (revolutions per minute) Heating rate: °C/min (degrees Celsius per minute) KEY INDICES AND DERIVED FEATURES --------------------------------- 1. Lignin Readiness Index (LRI): Formula: (Lignin/100 + C/60 + HHV/22 + (1/(O/C))/2 + (1/(H/C))/2) / 6 Purpose: Composite indicator of feedstock suitability for lignin-focused conversion 2. O/C and H/C Ratios: Van Krevelen diagram coordinates for characterizing biomass and products 3. LCH Closure: Sum of Lignin + Cellulose + Hemicellulose with quality flags 4. Carbon and Energy Recovery: Mass balance tracking for carbon and energy distribution 5. Readiness Indices (LRI_dd, CeRI_dd, HeRI_dd): Data-driven indices for component-specific conversion prediction QUALITY CONTROL FEATURES ------------------------- - LCH_closure_flag: Polymer mass balance validation - sum_CHONSAsh_wt_pct: Elemental mass balance check - Imputation tracking: Boolean flags for all imputed values - Method documentation: Source/calculation method for derived values - Provenance: Complete source publication tracking DATA NORMALIZATION ------------------ - All yields normalized to specified basis (dry, daf, as-received) - Elemental compositions on dry or dry-ash-free basis - Consistent unit conversions applied across all sources - Standardized feedstock family classification - Harmonized column naming convention IMPUTATION METHODOLOGY ---------------------- - Random Forest models for continuous features - Family-specific median values as fallback - Formula-based calculation for stoichiometric features - All imputations documented with method flags and source columns - ~4% of lignocellulosic composition imputed SPECIAL NOTES ------------- - Oxygen calculated by difference when not measured (O_method column) - HHV estimated via Channiwala-Parikh correlation when needed - Catalyst = 'none' explicitly indicates non-catalytic runs - Some gas+water yields reported together (flagged accordingly) - pressure_reaction_MPa stored as string to accommodate "autogenous" FILE FORMAT ----------- Primary file: master_dataset.csv Encoding: UTF-8 Delimiter: comma (,) Quote character: double quote (") Header: Yes (first row contains column names) RELATED FILES ------------- - metadata.json: Complete metadata in JSON format - metadata.xml: Complete metadata in XML format - metadata_radar.xml: RADAR repository-compliant metadata - column_metadata.csv: Column-level documentation with descriptions and units - RADAR_DESCRIPTION.txt: Structured description for repository upload - ABSTRACT.txt: Dataset abstract CITATION -------- When using this dataset, please cite: [Citation information to be added after DOI assignment] FAIR COMPLIANCE --------------- - Findable: Unique DOI, comprehensive metadata, standardized keywords - Accessible: Open license (CC-BY-4.0), standard formats (CSV, JSON, XML) - Interoperable: Standardized schemas, documented units, machine-readable formats - Reusable: Complete provenance, quality flags, imputation documentation APPLICATIONS ------------ - Machine learning model development for process optimization - Comparative analysis of conversion technologies - Life cycle assessment (LCA) studies - Feedstock-to-product relationship modeling - Process condition optimization - Digital chemistry and data-driven discovery ======================================== Last Updated: 2026-01 ========================================
Data were systematically extracted from peer-reviewed literature, digitized when necessary, and harmonized to a standardized schema. All experimental records include comprehensive provenance tracking. Elemental compositions were normalized to dry or dry-ash-free basis. Missing values for key descriptors (e.g., HHV, lignocellulosic composition, elemental ratios) were imputed using Random Forest models or family-specific median values. Quality-control flags document closure checks for elemental and polymer balances. Derived descriptors include O/C and H/C molar ratios, Lignin Readiness Index (LRI), and energy/carbon recovery metrics.
This dataset provides a unified, curated collection of experimental results on the hydrothermal conversion of lignocellulosic and lignin-rich biomass, including hydrothermal treatment (HTT), hydrothermal liquefaction (HTL), and related process variants. The database covers diverse biomass feedstocks, reactor configurations, solvents, catalysts, temperatures, residence times, and operating conditions, with all records normalized to consistent units and yield bases.
The dataset comprises one primary CSV file (master_dataset.csv) with 3,693 rows (experimental runs) and 145 columns organized into nine groups: - Provenance: source publication metadata (DOI, year, author, reference) - Feedstock Identity: biomass type and family classification - Feedstock Composition: elemental analysis (C, H, O, N, S, Ash), lignocellulosic components (Lignin, Cellulose, Hemicellulose), HHV, elemental ratios - Process Conditions: temperature (typically 200-400°C), residence time, pressure, solvent, catalyst, reactor type, heating rate, biomass loading - Yields: bio-oil, char, gas, and aqueous phase yields (wt%) - Bio-oil Properties: elemental composition, HHV, O/C and H/C ratios, carbon yield - Char Properties: elemental composition, HHV, O/C and H/C ratios, carbon yield - Tracking: flags and methods documenting imputation sources, measurement methods, and quality-control notes - Other: derived descriptors, closure flags, normalized indices
- biomass - hydrothermal liquefaction - hydrothermal treatment - HTL - HTC - bio-oil - biochar - lignocellulosic biomass - lignin - machine learning - LCA
Unified, curated dataset of biomass hydrothermal treatment/liquefaction experiments for lignocellulosic and lignin-rich biomass
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