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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
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 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
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.
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
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)
This list will be continuously updated with further publication dataset pairs.