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http://hdl.handle.net/1942/40347| Title: | Messar: Automated Recommendation Of Metabolite Substructures From Tandem Mass Spectra | Data Creator - person: | Mrzic, Aida Meysman, Pieter De Vijlder, Thomas Romijn, Edwin P VALKENBORG, Dirk Bittremieux, Wout Laukens, Kris |
Data Creator - organization: | University of Antwerp Janssen Research and Development Hasselt University |
Data Curator - person: | Mrzic, Aida | Data Curator - organization: | University of Antwerp | Rights Holder - person: | Mrzic, Aida | Rights Holder - organization: | University of Antwerp | Publisher: | Zenodo | Issue Date: | 2017 | Abstract: | Data set associated with: Mrzic, A. et al. MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra. bioRxiv (2017). doi:10.1101/134189 This data set is provided by Janssen Pharmaceutica. It consists of known standard pharmaceutical compounds for which high quality Q-Exactive MS/MS data is provided. The data set contain drugs ranging from antifungal and antipsychotic agents to inhibitors of the hepatitis C virus and a compound that slows down progression of Alzheimer's disease. | Research Discipline: | Medical and health sciences > Pharmaceutical sciences > Pharmaceutical analysis and quality assurance > Spectrometry (03050504) | Keywords: | metabolite;tandem mass spectra;mass spectra;statistical data;computer software;drug metabolism;metabolic networks;metabolomics;molecular structure | DOI: | 10.5281/zenodo.1283508 | Link to publication/dataset: | https://zenodo.org/record/1283508 | Source: | Zenodo. 10.5281/zenodo.1283508 https://zenodo.org/record/1283508 | Publications related to the dataset: | 10.1101/134189 10.1371/journal.pone.0226770 |
License: | Creative Commons Attribution Share Alike 4.0 International (CC-BY-SA-4.0) | Access Rights: | Open Access | Version: | 1.0 | Category: | DS | Type: | Dataset |
| Appears in Collections: | Datasets |
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