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NFDI4Chem: Digitalen und kulturellen Wandel in der Chemie gestalten.
- Published in:
- Angewandte Chemie, 2019, v. 131, n. 32, p. 10880, doi. 10.1002/ange.201907260
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- Publication type:
- Article
Metabolomics: The Stethoscope for the Twenty-First Century.
- Published in:
- 2021
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- Publication type:
- journal article
Untargeted metabolomics to expand the chemical space of the marine diatom Skeletonema marinoi.
- Published in:
- Frontiers in Microbiology, 2023, p. 1, doi. 10.3389/fmicb.2023.1295994
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- Publication type:
- Article
Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics.
- Published in:
- Membranes, 2022, v. 12, n. 6, p. 619, doi. 10.3390/membranes12060619
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- Publication type:
- Article
Implementation of FAIR Practices in Computational Metabolomics Workflows—A Case Study.
- Published in:
- Metabolites (2218-1989), 2024, v. 14, n. 2, p. 118, doi. 10.3390/metabo14020118
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- Publication type:
- Article
ChEBI in 2016: Improved services and an expanding collection of metabolites.
- Published in:
- Nucleic Acids Research, 2016, v. 44, n. 1, p. D1214, doi. 10.1093/nar/gkv1031
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- Publication type:
- Article
Updates in Rhea—a manually curated resource of biochemical reactions.
- Published in:
- Nucleic Acids Research, 2015, v. 43, n. D1, p. D459, doi. 10.1093/nar/gku961
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- Publication type:
- Article
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013.
- Published in:
- Nucleic Acids Research, 2013, v. 41, p. D456, doi. 10.1093/nar/gks1146
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- Publication type:
- Article
MetaboLights--an open-access general-purpose repository for metabolomics studies and associated meta-data.
- Published in:
- Nucleic Acids Research, 2013, v. 41, p. D781, doi. 10.1093/nar/gks1004
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- Publication type:
- Article
Rhea—a manually curated resource of biochemical reactions.
- Published in:
- Nucleic Acids Research, 2012, p. D754
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- Publication type:
- Article
Chemical Entities of Biological Interest: an update.
- Published in:
- Nucleic Acids Research, 2010, v. 38, p. D249, doi. 10.1093/nar/gkp886
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- Publication type:
- Article
SPLASH, a hashed identifier for mass spectra.
- Published in:
- Nature Biotechnology, 2016, v. 34, n. 11, p. 1099, doi. 10.1038/nbt.3689
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- Publication type:
- Article
Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry.
- Published in:
- Magnetic Resonance in Chemistry, 2024, v. 62, n. 2, p. 74, doi. 10.1002/mrc.5418
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- Publication type:
- Article
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.
- Published in:
- Magnetic Resonance in Chemistry, 2018, v. 56, n. 8, p. 703, doi. 10.1002/mrc.4737
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- Publication type:
- Article
ISA API: An open platform for interoperable life science experimental metadata.
- Published in:
- GigaScience, 2021, v. 10, n. 9, p. 1, doi. 10.1093/gigascience/giab060
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- Publication type:
- Article
Automated assembly of species metabolomes through data submission into a public repository.
- Published in:
- GigaScience, 2017, v. 6, n. 8, p. 1, doi. 10.1093/gigascience/gix062
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- Publication type:
- Article
Author Correction: DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.
- Published in:
- 2023
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- Publication type:
- Correction Notice
DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.
- Published in:
- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40782-0
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- Publication type:
- Article
eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment.
- Published in:
- Journal of Biomedical Semantics, 2015, v. 6, n. 1, p. 1, doi. 10.1186/s13326-015-0005-5
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- Publication type:
- Article
The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy.
- Published in:
- PLoS ONE, 2014, v. 9, n. 11, p. 1, doi. 10.1371/journal.pone.0111576
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- Publication type:
- Article
LipidHome: A Database of Theoretical Lipids Optimized for High Throughput Mass Spectrometry Lipidomics
- Published in:
- PLoS ONE, 2013, v. 8, n. 5, p. 1, doi. 10.1371/journal.pone.0061951
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- Publication type:
- Article
The Chemical Information Ontology: Provenance and Disambiguation for Chemical Data on the Biological Semantic Web.
- Published in:
- PLoS ONE, 2011, v. 6, n. 10, p. 1, doi. 10.1371/journal.pone.0025513
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- Publication type:
- Article
The LOTUS initiative for open knowledge management in natural products research.
- Published in:
- eLife, 2022, p. 1, doi. 10.7554/eLife.70780
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- Publication type:
- Article
Description and Analysis of Glycosidic Residues in the Largest Open Natural Products Database.
- Published in:
- Biomolecules (2218-273X), 2021, v. 11, n. 4, p. 486, doi. 10.3390/biom11040486
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- Publication type:
- Article
MassCascade: Visual Programming for LC-MS Data Processing in Metabolomics.
- Published in:
- 2014
- By:
- Publication type:
- Other
SpeckTackle: JavaScript charts for spectroscopy.
- Published in:
- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0065-7
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- Publication type:
- Article
A molecular fragment cheminformatics roadmap for mesoscopic simulation.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0045-3
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- Publication type:
- Article
Efficient ring perception for the chemistry development kit.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-3
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- Publication type:
- Article
A molecular fragment cheminformatics roadmap for mesoscopic simulation.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0045-3
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- Publication type:
- Article
Expanding natural product chemistry resources at the EBI.
- Published in:
- 2013
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- Publication type:
- Conference Paper/Materials
Review of "Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)" by Mikhail E Elyashberg, Antony Williams and Kirill Blinov.
- Published in:
- 2013
- By:
- Publication type:
- Book Review
Structured chemical class definitions and automated matching for chemical ontology evolution.
- Published in:
- 2012
- By:
- Publication type:
- Abstract
Computational metabolomics-a field at the boundaries of cheminformatics and bioinformatics.
- Published in:
- 2011
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- Publication type:
- Abstract
Chemical ontologies: what are they, what are they for and what are the challenges.
- Published in:
- 2011
- By:
- Publication type:
- Abstract
ChEBI: a chemistry ontology and database.
- Published in:
- 2010
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- Publication type:
- Abstract
Progress on an open source computer-assisted structure elucidation suite (SENECA).
- Published in:
- 2010
- By:
- Publication type:
- Abstract
OrChem: an open source chemistry search engine for Oracle.
- Published in:
- 2010
- By:
- Publication type:
- Abstract
Molecular fragments chemoinformatics.
- Published in:
- 2010
- By:
- Publication type:
- Abstract
The MetaboLights repository: curation challenges in metabolomics.
- Published in:
- Database: The Journal of Biological Databases & Curation, 2013, v. 2013, p. 1, doi. 10.1093/database/bat029
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- Publication type:
- Article
A lost opportunity for science: journals promote data sharing in metabolomics but do not enforce it.
- Published in:
- Metabolomics, 2018, v. 14, n. 1, p. 1, doi. 10.1007/s11306-017-1309-5
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- Publication type:
- Article
Navigating freely-available software tools for metabolomics analysis.
- Published in:
- Metabolomics, 2017, v. 13, n. 9, p. 1, doi. 10.1007/s11306-017-1242-7
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- Publication type:
- Article
Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy.
- Published in:
- 2017
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- Publication type:
- Letter
Data standards can boost metabolomics research, and if there is a will, there is a way.
- Published in:
- Metabolomics, 2016, v. 12, n. 1, p. N.PAG, doi. 10.1007/s11306-015-0879-3
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- Publication type:
- Article
MetaboLights: towards a new COSMOS of metabolomics data management.
- Published in:
- Metabolomics, 2012, v. 8, n. 5, p. 757, doi. 10.1007/s11306-012-0462-0
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- Publication type:
- Article
LUCY-A Program for Structure Elucidation from NMR Correlation Experiments.
- Published in:
- Angewandte Chemie International Edition, 1996, v. 35, n. 17, p. 1984, doi. 10.1002/anie.199619841
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- Publication type:
- Article
BiNChE: A web tool and library for chemical enrichment analysis based on the ChEBI ontology.
- Published in:
- BMC Bioinformatics, 2015, v. 16, n. 1, p. 1, doi. 10.1186/s12859-015-0486-3
- By:
- Publication type:
- Article
BiNChE: A web tool and library for chemical enrichment analysis based on the ChEBI ontology.
- Published in:
- BMC Bioinformatics, 2015, v. 16, n. 1, p. 1, doi. 10.1186/s12859-015-0486-3
- By:
- Publication type:
- Article
Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking.
- Published in:
- BMC Bioinformatics, 2014, v. 15, n. 1, p. 1, doi. 10.1186/1471-2105-15-234
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- Publication type:
- Article
KNIME-CDK: Workflow-driven cheminformatics.
- Published in:
- 2013
- By:
- Publication type:
- Product Review
The Enzyme Portal: a case study in applying user-centred design methods in bioinformatics.
- Published in:
- BMC Bioinformatics, 2013, v. 14, n. 1, p. 1, doi. 10.1186/1471-2105-14-103
- By:
- Publication type:
- Article