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Allantofuranone Biosynthesis and Precursor-Directed Mutasynthesis of Hydroxylated Analogues
Carsten Wieder, Claudia Simon-Sánchez, Johannes C. Liermann, Rainer Wiechert, Karsten Andresen, Eckhard Thines, Till Opatz, Anja Schüffler
Journal of Natural Products 2025, DOI: 10.1021/acs.jnatprod.5c00197.
Description
The publication deals with genome mining and heterologous biosynthesis experiments in Aspergillus oryzae, elucidating the biosynthetic pathway of allantofuranone and related compounds. The dataset, curated by the authors, published in Chemotion Repository includes analytical data of natural products and pathway intermediates obtained through biosynthetic reconstitution and precursor-directed mutasynthesis, demonstrating the production of hydroxylated analogues including the new natural products deoxyascocorynin, hydroxyterferol, and hydroxyallantofuranone.
Links to datasets
curated by the publishing authors
Why alloying with noble metals does not decrease the oxidation of platinum: a DFT-based ab initio thermodynamics study
Alexander Kafka, Franziska Hess
Physical Chemistry Chemical Physics 2024, DOI: 10.1039/D4CP01807A.
Description
The dataset, curated by the publishing authors, contains computational data from density functional theory (DFT) calculations and ab initio thermodynamics investigating the bulk stability of platinum alloys (Pt–Au, Pt–Ir, Pt–Re, Pt–W, Pt–Ag, Pt–Rh, Pt–Cu, Pt–Ni, and Pt–Co) and their oxides. The study explores strategies to reduce platinum oxidation and corrosion through alloying, demonstrating that platinum and oxygen affinity of the alloying metal are correlated. Copper was identified as a promising candidate for stabilizing platinum catalysts in the Ostwald process.
Links to datasets
curated by the publishing authors
Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations
Monika Vogler, Simon Krarup Steensen, Francisco Fernando Ramírez, Leon Merker, Jonas Busk, Johan Martin Carlsson, Laura Hannemose Rieger, Bojing Zhang, François Liot, Giovanni Pizzi, ...
Advanced Energy Materials 2024, DOI: 10.1002/aenm.202403263.
Description
The dataset, curated by the publishing authors, contains data from the FINALES framework for autonomous battery optimization using distributed experiments and simulations. The dataset includes electrolyte formulation data, computational simulation results, and end-of-life prediction models demonstrating automated approaches combining experimental and computational battery research methods.
Links to datasets
curated by the publishing authors
FAIR and scalable management of small-angle X-ray scattering data
Torsten Giess, Selina Itzigehl, Jan Range, Richard Schömig, Johanna R. Bruckner, Jürgen Pleiss
Journal of Applied Crystallography 2023, DOI: 10.1107/S1600576723001577.
Description
The dataset, curated by the publishing authors, packages the SAS-tools Python workflow (pyAnIML, easyDataverse, Jupyter) for FAIR management of small-angle X-ray scattering data, including raw SAXS measurements, AnIML metadata, OMEX archives, and analysis scripts applied to alkyltrimethylammonium surfactant phase diagrams varying chain length and counterions.
Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models
Hamzeh Kraus, Marc Högler, Niels Hansen
The Journal of Physical Chemistry C 2023, DOI: 10.1021/acs.jpcc.3c01974.
Description
The dataset, curated by the publishing authors, contains molecular dynamics simulations of 5 nm cylindrical silica mesopores saturated with 14 solvents. It provides trajectories and analyses for self-diffusion via Einstein MSD fits and discretized Smoluchowski diffusion, quantifying bulk-to-pore diffusion ratios of ~2–3 and assessing confinement effects for crystalline vs. amorphous silica pores.
Links to datasets
curated by the publishing authors
Database of Raman and ATR-FTIR spectra of weathered and biofouled polymers
Robin Lenz, Franziska Fischer, Melinda Arnold, Verónica Fernández-González, Carmen María Moscoso Pérez, José Manuel Andrade-Garda, Soledad Muniategui-Lorenzo, Dieter Fischer
Zenodo 2023, DOI: 10.5281/zenodo.8314801.
Description
This dataset was the winner of the FAIR4Chem Award 2024. Curated by the publishing authors, it is a spectroscopic library containing Raman and ATR-FTIR spectra of weathered and biofouled polymers collected from the marine environment. Spectroscopic data derived from in situ experiments with 10 different polymers deployed across five geographical locations and immersed for varying intervals over four seasons. Metadata and individual spectra are accessible via an interactive web application and as downloadable files.
Links to datasets
curated by the publishing authors
Diiminium Nucleophile Adducts Are Stable and Convenient Strong Lewis Acids
Niklas Bormann, Jas S. Ward, Ann Kathrin Bergmann, Paula Wenz, Kari Rissanen, Yiwei Gong, Wolf-Benedikt Hatz, Alexander Burbaum, Florian F. Mulks
Chemistry – A European Journal 2023, DOI: 10.1002/chem.202302089.
Description
The dataset, curated by the publishing authors, contains synthesis and characterization data of diiminium nucleophile adducts as stable and convenient strong Lewis acids. The study includes X-ray crystallographic data, spectroscopic analysis, and reactivity studies demonstrating applications in fluoride, hydride, and oxide abstraction reactions.
Links to datasets
curated by the publishing authors
Modular Synthesis of New Pyrroloquinoline Quinone Derivatives
Rachel Janßen, Violeta A. Vetsova, Dominik Putz, Peter Mayer, Lena J. Daumann
Synthesis 2023, DOI: 10.1055/s-0041-1738426.
Description
The dataset, curated by the publishing authors, was awarded with the FAIR4Chem Award 2023.
Links to datasets
curated by the publishing authors
Making Photocatalysis Comparable Using a Modular and Characterized Open-Source Photoreactor
Daniel Kowalczyk, Pengcheng Li, Amir Abbas, Jonas Eichhorn, Philipp Buday, Magdalena Heiland, Andrea Pannwitz, Felix H. Schacher, Wolfgang Weigand, Carsten Streb, ...
ChemPhotoChem 2022, DOI: 10.1002/cptc.202200044.
Description
This dataset was the winner of the FAIR4Chem Award 2025. Curated by the publishing authors, it includes detailed documentation and characterization data of a modular, open-source photoreactor platform for reproducible photocatalytic experiments. The dataset provides comprehensive technical specifications, assembly instructions, and standardized procedures enabling comparable photocatalysis research across different laboratories.
Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies
Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek
Physical Chemistry Chemical Physics 2022, DOI: 10.1039/D2CP01209J.
Description
The dataset, curated by the publishing authors, includes data from molecular dynamics simulations and was published in RosDok. The dataset also includes documentation on PDF format. The RosDok DOI is listed in the references of the corresponding publication.
Links to datasets
curated by the publishing authors
Resolving the different bulk moduli within individual soft nanogels using small-angle neutron scattering
Judith Elizabeth Houston, Lisa Fruhner, Alexis de la Cotte, Javier Rojo González, Alexander Valerievich Petrunin, Urs Gasser, Ralf Schweins, Jürgen Allgaier, Walter Richtering, Alberto Fernandez-Nieves, ...
Science Advances 2022, DOI: 10.1126/sciadv.abn6129.
Description
The dataset in RADAR4Chem, curated by the publishing authors, includes SANS data as tab separated text files. The corresponding article references the dataset in RADAR4Chem in the data and materials availability statement via its URL. Moreover, the article references a dataset in Institut Laue-Langevin (ILL) data portal repository via its DOI.
Links to datasets
curated by the publishing authors
Manipulating electron transfer – the influence of substituents on novel copper guanidine quinolinyl complexes
Joshua Heck, Fabian Metz, Sören Buchenau, Melissa Teubner, Benjamin Grimm-Lebsanft, Thomas P. Spaniol, Alexander Hoffmann, Michael A. Rübhausen, Sonja Herres-Pawlis
Chemical Science 2022, DOI: 10.1039/D2SC02910C.
Description
The dataset, curated by the publishing authors, includes reactions and sample data with its ATR-FTIP, HR-ESI-TOF-MS and 1H/13C NMR data published in Chemotion Repository. Data of DFT calculations is available in RADAR4Chem and referenced in the data availability statement of the corresponding publication. The supplementary information PDF, which reference datasets in Chemotion Repository via their DOI, and crystal structure data are available from the web page of the publisher. Please note that there were no Collection DOIs at the time of publication. Therefore, many dataset DOIs are reported.
Links to datasets
curated by the publishing authors
In-situ study of the impact of temperature and architecture on the interfacial structure of microgels
Steffen Bochenek, Fabrizio Camerin, Emanuela Zaccarelli, Armando Maestro, Maximilian M. Schmidt, Walter Richtering, Andrea Scotti
Nature Communications 2022, DOI: 10.1038/s41467-022-31209-3.
Description
The datasets, curated by the publishing authors, includes raw, associated, and derived data of NR, DLS, AFM and SANS supporting the reported results. RADAR DOI as well as ePIC for archived dataset, identical to published dataset, are given in the data availability statement. The RADAR DOI is also listed listed in the references of the corresponding publication. The NR raw data used in the study are available in the ILL Data Portal repository.
Links to datasets
curated by the publishing authors
A risk based assessment approach for chemical mixtures from wastewater treatment plant effluents
Saskia Finckh, Liza-Marie Beckers, Wibke Busch, Eric Carmona, Valeria Dulio, Lena Kramer, Martin Krauss, Leo Posthuma, Tobias Schulze, Jaap Slootweg, ...
Environment International 2022, DOI: 10.1016/j.envint.2022.107234.
Description
The dataset, curated by the publishing authors, includes results data, raw MS files, and processing data (MZmine, MZquant, Tracefinder) in Pangaea – a repository for geospatial data and environmental chemistry. Supplementary material of the corresponding publication includes a word document and a excel document.
Links to datasets
curated by the publishing authors
Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores
Charlotte Vogler, Stefan Naumann, Johanna R. Bruckner
Molecular Systems Design & Engineering 2022, DOI: 10.1039/D2ME00107A.
Description
The dataset, curated by the publishing authors, was awarded with the FAIR4Chem Award 2023.
Links to datasets
curated by the publishing authors
Antimicrobial Prenylated Isoflavones from the Leaves of the Amazonian Medicinal Plant Vatairea guianensis Aubl.
Serhat S. Çiçek, Mayra Galarza Pérez, Arlette Wenzel-Storjohann, Roberto M. Bezerra, Jorge F. O. Segovia, Ulrich Girreser, Isamu Kanzaki, and Deniz Tasdemir
Journal of Natural Products 2022, DOI: 10.1021/acs.jnatprod.1c01035.
Description
The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR4Chem as well as nmrXiv, includes NMR, IR and MS data in the instrument manufacturers' formats as well as in open formats such as JCAMP-DX (TopSpin 4.3) for NMR data and mzML for MS data. UV-VIS spectra are only available as PDF format, due to challenges with data export, and all chemical structures are provided as Molfiles and listed in a CSV according to their numbering in the publication, including local sample identifiers, SMILES structure codes, and InChI and InChIKey identifiers. A markdown README and a rendered HTML version provide an entry point for human readers. The corresponding scientific article does not reference the dataset as it was published one year before the dataset was published.
Links to datasets
curated by Tillmann G. Fischer (IPB/NFDI4Chem)
Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations
Christopher Keßler, Johannes Eller, Joachim Gross, Niels Hansen
Microporous and Mesoporous Materials 2021, DOI: 10.1016/j.micromeso.2021.111263.
Description
This dataset was the winner of the FAIR4Chem Award 2022. Curated by the publishing authors, it contains PC-SAFT-based classical DFT calculations and grand canonical Monte Carlo simulations for adsorption of methane, ethane, n-butane, nitrogen, and their binary mixtures in the COFs TpPa-1 and 2,3-DhaTph up to 50 bar, showing excellent agreement and selective enrichment of longer hydrocarbons.
Links to datasets
curated by the publishing authors
Electronic Structure of a Diiron Complex
Mario Winkler, Marc Schnierle, Felix Ehrlich, Kim-Isabelle Mehnert, David Hunger, Alena M. Sheveleva, Lukas Burkhardt, Matthias Bauer, Floriana Tuna, Mark R. Ringenberg, ...
Inorganic Chemistry 2021, DOI: 10.1021/acs.inorgchem.0c03259.
Description
The dataset, curated by the publishing authors, accompanies a multitechnique study of the diiron complex [(dppf)Fe(CO)3]0/+ using magnetic circular dichroism, X-ray absorption/emission, high-frequency EPR, and Mössbauer spectroscopy to pinpoint oxidation at the carbonyl iron center and characterize low-spin iron(I) with slow spin dynamics.
Links to datasets
curated by the publishing authors
Improving the screening analysis of pesticide metabolites in human biomonitoring by combining high-throughput in vitro incubation and automated LC−HRMS data processing
Carolin Huber, Erik Müller, Tobias Schulze, Werner Brack, and Martin Krauss
Analytical Chemistry 2021, DOI: 10.1021/acs.analchem.1c00972.
Description
The dataset, curated by the publishing authors, contain MS data and were published in MetaboLight, Massbank and MassBank-data/GitHub. All raw mass spectra were converted to the open format mzML format. The used code is available at GitHub and were referenced in the corresponding article.
Links to datasets
curated by the publishing authors
A new generation of terminal copper nitrenes and their application in aromatic C–H amination reactions
Fabian Thomas, Matthias Oster, Florian Schön, Kai C. Göbgen, Benedikt Amarouch, Dominik Steden, Alexander Hoffmann, Sonja Herres-Pawlis
Dalton Transactions 2021, DOI: 10.1039/D1DT00832C.
Description
The datasets, curated by the publishing authors, contain NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. Crystallographic data as CIF files are available from CSD and computational data was deposited in ioChem-DB. References to the crystallographic data is given in the section on supporting information in the corresponding publication. References on NMR data can be retrieved from the supplementary information PDF. Please note that there were no Collection DOIs at the time of publication. Therefore, many dataset DOIs are reported.
Links to datasets
Synthesis and biological evaluation of highly potent fungicidal deoxy-hygrophorones
Toni Ditfe, Eileen Bette, Haider N. Sultani, Alexander Otto, Ludger A. Wessjohann, Norbert Arnold, Bernhard Westermann
European Journal of Organic Chemistry 2021, DOI: 10.1002/ejoc.202100729.
Description
The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR, contains NMR and MS data in the instrument manufacturers formats as well as in open formats such as JCAMP-DX, NMReDATA (Mnova 14.1.1) for NMR data and mzML for MS data. Results from the bioassay are available as tabular files and as CSV. Additionally, all structures are provided as CTfiles and are listed, corresponding to their numbering in the publication, in a CSV also including IPB 3LC lab journal entries, SMILES structure codes and InChI and InChIKey identifiers. The corresponding scientific article references the dataset in the section on supporting information.
Desymmetrization strategy to achieve triptycene-based 3,6-dimethoxytriphenylenes via oxidative cyclodehydrogenation
Dennis Reinhard, Frank Rominger, Michael Mastalerz
European Journal of Organic Chemistry 2020, DOI: 10.1002/ejoc.202001073.
Description
The datasets, curated by the publishing authors, published in heiData, contains data of NMR, MS, IR in the instrument manufacturers formats.The IR data is also available in TSV format. Elemental analysis data is provided as JPG. Crystallographic data as CIF are available from CSD. References to a dataset in CSD is given in the supporting information PDF of the corresponding scientific publication.
A dataset of 255,000 randomly selected and manually classified extracted ion chromatograms for evaluation of peak detection methods
Erik Müller, Carolin Huber, Liza-Marie Beckers, Werner Brack, Martin Krauss, Tobias Schulze
Metabolites 2020, DOI: 10.3390/metabo10040162.
Description
The dataset, curated by the publishing authors, contains 255.000 extracted ion chromatograms (EICs or XICs) of 5000 peaks randomly sampled from across 51 environmental water samples for the evaluation on peak detection and gap filling algorithms. The scientific publication references the dataset in Zenodo in its data availability statement.
Links to datasets
curated by the publishing authors
Comparability of Raman spectroscopic configurations: A large scale cross-laboratory study
Shuxia Guo, Claudia Beleites, Ute Neugebauer, Sara Abalde-Cela, Nils Kristian Afseth, Fatima Alsamad, Suresh Anand, Cuauhtemoc Araujo-Andrade, Sonja Aškrabić, Ertug Avci, ...
Analytical Chemistry 2020, DOI: 10.1021/acs.analchem.0c02696.
Description
The dataset, prepared for publication by the publishing authors, contains slightly processed raw data split in wavenumber axis files (wy_XYZ), spectral intensity files (spec_XYZ) and metadata files (meta_XYZ) – all in CSV format. The corresponding scientific publication references the dataset in Zenodo via its DOI.
Links to datasets
curated by the publishing authors
A triptycene-based enantiopure bis(diazadibenzoanthracene) by a chirality-assisted synthesis approach
Xubin Wang, Bernd Kohl, Frank Rominger, Sven M. Elbert, Prof. Michael Mastalerz
Chemistry – A European Journal 2020, DOI: 10.1002/chem.202002781.
Description
The datasets, curated by the publishing authors, contain NMR, MS and IR data in the instrument manufacturers formats. The IR data is also availabe as data point table (DPT) files. Data of elemental analysis was added to the dataset as scans of analysis reports. Crystallographic data as CIF files are available from CSD. References to datasets in CSD are given in the supporting information PDF of the corresponding article, while the dataset in heiDATA is not referenced in the scientific publication or supporting information.
Bicyclo[1.1.1]pentyl sulfoximines: synthesis and functionalizations
Robin M. Bär, Lukas Langer, Martin Nieger, Stefan Bräse
Advanced Synthesis & Catalysis 2020, DOI: 10.1002/adsc.201901453.
Description
The datasets, curated by the publishing authors, contains NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. Crystallographic data as CIF are available from CSD. References to datasets in CSD are given in the supporting information PDF of the corresponding article via CSD numbers.
Exceptional substrate diversity in oxygenation reactions catalyzed by a bis(µ-oxo) copper complex
Melanie Paul, Melissa Teubner, Benjamin Grimm-Lebsanft, Christiane Golchert, Yannick Meiners, Laura Senft, Kristina Keisers, Patricia Liebhäuser, Thomas Rösener, Florian Biebl, ...
Chemistry – A European Journal 2020, DOI: 10.1002/chem.202000664.
Description
The datasets, curated by the publishing authors, contain NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. Crystallographic data as .cif files are available from CSD. References to datasets in Chemotion Repository are given in the supporting information PDF of the corresponding article via DOIs, while datasets in CSD were referenced with their CCDC accession number. Please note that there were no Collection DOIs at the time of publication. Therefore, many dataset DOIs are reported.
Links to datasets
curated by the publishing authors
Modular Synthesis of trans-A2B2-Porphyrins with Terminal Esters: Systematically Extending the Scope of Linear Linkers for Porphyrin-Based MOFs
Stefan M. Marschner, Ritesh Haldar, Olaf Fuhr, Christof Wöll, Stefan Bräse
Chemistry – A European Journal 2020, DOI: 10.1002/chem.202003885.
Description
The datasets, curated by the publishing authors, were published in CSD and Chemotion Repository. Please note, that Collection DOIs did not exist at the time of publication. Hence, many dataset DOIs are reported.
Dynamic Modelling of Phosphorolytic Cleavage Catalyzed by Pyrimidine-Nucleoside Phosphorylase
Robert T. Giessmann, Niels Krausch, Felix Kaspar, Mariano Nicolas Cruz Bournazou, Anke Wagner, Peter Neubauer, Matthias Gimpel
Processes 2019, DOI: 10.3390/pr7060380.
Description
This dataset was the winner of the FAIR4Chem Award 2022. Curated by the publishing authors, it contains UV/Vis time-course measurements used to build an ODE-based dynamic model for phosphorolytic cleavage of deoxythymidine by pyrimidine-nucleoside phosphorylase. It captures full reaction trajectories to equilibrium for substrate/product pairs and underpins kinetic parameterization and validation of the reversible enzymatic model.
Links to datasets
curated by the publishing authors
Linderazulen aus einer invasiven Pflanze - Delphi und sein violettes Wunder
Nils Keltsch, Viola Munzert, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker
Chemie in unserer Zeit 2019, DOI: 10.1002/ciuz.201900868.
Description
The dataset, prepared for publication under the NFDI4Chem stewardship and published in RADAR4Chem contains NMR, MS, UV-VIS and IR data. NMR data are provided in vendor format, as JCAMP-DX (MNova) and NMRium format including NMReDATA (SDfile). MS data are available in vendor formats and open format mzML. IR and UV-VIS data are accessible in tabular files and in JCAMP-DX format. The structure information on Linderazulene and Charmazulene and further supplementary information are provided as tables and SDfiles. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.
Links to datasets
curated by Tillmann G. Fischer (IPB/NFDI4Chem)
Die Polei-Minze im Wandel der Zeiten
Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker
Chemie in unserer Zeit 2019, DOI: 10.1002/ciuz.201800860.
Description
The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR4Chem, contains NMR, MS and UV-VIS data in the instrument manufacturers formats as well as in open formats such as JCAMP-DX for NMR and UV-VIS data and mzML for MS data. Analytical data of CD spectroscopy and MS spectrometry were exported as tabular files and are also provided as CSV files. The structure information on (R)-+-Pulegon and supplementary information are provided as tabular files and as as SDfiles. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.
Links to datasets
curated by Tillmann G. Fischer (IPB/NFDI4Chem)
Exploring the role of solvent on carbohydrate−aryl interactions by diffusion NMR-based studies
Linda Jütten, Karla Ramírez-Gualito, Andreas Weilhard, Benjamin albrecht, Gabriel Cuevas, María del Carmen Fernández-Alonso, Jesús Jiménez-Barbero, Nils E. Schlörer, Dolores Diaz
ACS Omega 2018, DOI: 10.1021/acsomega.7b01630.
Description
The NMR datasets, curated by the publishing authors, was published in NMRShiftDB2. References to the dataset is given via DOI in the supporting information PDF.
Links to datasets
curated by the publishing authors
5α-Cyprinol sulfate: complete NMR assignment and revision of earlier published data, including the submission of a computer-readable assignment in NMReDATA format
Meike Hahn, Eric von Elert, Laurent Bigler, M. Dolores Díaz Hernández, Nils E. Schloerer
Magnetic Resonance in Chemistry 2018, DOI: 10.1002/mrc.4782.
Description
The dataset, curated by the publishing authors, is published in NMRShiftDB2 and also available from the publisher as supporting material. References to the dataset is given via DOI in the supporting information MS word document.
Links to datasets
curated by the publishing authors
Systematic evaluation of the biological variance within the Raman based colorectal tissue diagnostics
Nadine Vogler, Thomas Bocklitz, Firas Subhi Salah, Carsten Schmidt, Rolf Brauer, Tiantian Cui, Masoud Mireskandari, Florian R. Greten, Michael Schmitt, Andreas Stallmach, ...
Journal of Biophotonics 2015, DOI: 10.1002/jbio.201500237.
Description
The dataset, prepared for publication by the publishing authors, contains MS data and RAMAN spectral data in CSV format. Moreover, CSVs with information on samples, gene activity, tissue type and more ara available. The corresponding scientific publication does not reference the dataset in Zenodo via its DOI.
Links to datasets
curated by the publishing authors
Karminsäure - Das Rot aus Cochenilleläusen
Franziska Schulze, Juliane Titus, Peter Mettke, Stefan Berger, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker
Chemie in unserer Zeit 2013, DOI: 10.1002/ciuz.201300634.
Description
The dataset, prepared for publication under the NFDI4Chem stewardship and published in RADAR4Chem contains NMR, MS, UV-VIS and CD data. NMR data was previously published in NMRShiftDB2 and are provided in vendor format together with NMReDATA (SDfile). MS data were converted in several different formats including mzML. UV-VIS data are available as tabular files and in JCAMP-DX format. The structure information on carminic acid and further supplementary information are provided in tabular files and as SDfile. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.
Links to datasets
curated by Tillmann G. Fischer (IPB/NFDI4Chem)
Diese Liste wird laufend mit weiteren Publikationsdatensatzpaaren aktualisiert.