Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/40347
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dc.date.accessioned2023-06-08T13:46:15Z-
dc.date.available2023-06-08T13:46:15Z-
dc.date.issued2017-
dc.date.submitted2023-06-08T13:45:10Z-
dc.identifier.citationZenodo. 10.5281/zenodo.1283508 https://zenodo.org/record/1283508-
dc.identifier.urihttp://hdl.handle.net/1942/40347-
dc.description.abstractData 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.-
dc.description.sponsorshipBelgian American Educational Foundation (B.A.E.F.) to Wout Bittremieux-
dc.description.sponsorshipResearch Foundation Flanders (FWO) Postdoctoral fellowshop to Wout Bittremieux-
dc.description.sponsorshipVlAIO (Vlaams Agentschap Innovatie & Ondernemen) grant HBC.2016.0890-
dc.description.sponsorshipVSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI-
dc.description.sponsorshipJanssen Pharmaceutica NV.-
dc.publisherZenodo-
dc.subject.classificationSpectrometry-
dc.subject.othermetabolite-
dc.subject.othertandem mass spectra-
dc.subject.othermass spectra-
dc.subject.otherstatistical data-
dc.subject.othercomputer software-
dc.subject.otherdrug metabolism-
dc.subject.othermetabolic networks-
dc.subject.othermetabolomics-
dc.subject.othermolecular structure-
dc.titleMessar: Automated Recommendation Of Metabolite Substructures From Tandem Mass Spectra-
dc.typeDataset-
local.bibliographicCitation.jcatDS-
dc.description.version1.0-
dc.rights.licenseCreative Commons Attribution Share Alike 4.0 International (CC-BY-SA-4.0)-
dc.identifier.doi10.5281/zenodo.1283508-
dc.identifier.urlhttps://zenodo.org/record/1283508-
dc.description.otherData Availability: MESSAR is implemented in a free online web service available at http://messar.biodatamining.be. The source code is publicly available: https://github.com/daniellyz/MESSAR. Funding: W.B. is a postdoctoral researcher of the Research Foundation – Flanders (FWO). WB was supported by a post-doctoral fellowship of the Belgian American Educational Foundation (BAEF). TD, ER, KL, and DV were supported by the VlAIO (Vlaams Agentschap Innovatie & Ondernemen) grant HBC.2016.0890. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. TDV and EPR are employed by and receive salary from Janssen Pharmaceutica NV. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. Cite all versions? You can cite all versions by using the DOI 10.5281/zenodo.1283507. This DOI represents all versions, and will always resolve to the latest one.-
local.provider.typedatacite-
local.uhasselt.internationalyes-
local.contributor.datacreatorMrzic, Aida-
local.contributor.datacreatorMeysman, Pieter-
local.contributor.datacreatorDe Vijlder, Thomas-
local.contributor.datacreatorRomijn, Edwin P-
local.contributor.datacreatorVALKENBORG, Dirk-
local.contributor.datacreatorBittremieux, Wout-
local.contributor.datacreatorLaukens, Kris-
local.contributor.datacuratorMrzic, Aida-
local.contributor.rightsholderMrzic, Aida-
local.format.extent186.1 Mb-
local.format.mimetype.mgf-
local.format.mimetype.raw-
local.contributororcid.datacreator0000-0002-3586-0970-
local.contributororcid.datacreator0000-0001-5903-633X-
local.contributororcid.datacreator0000-0002-8692-425X-
local.contributororcid.datacreator0000-0002-1847-6272-
local.contributororcid.datacreator0000-0002-3105-1359-
local.contributororcid.datacreator0000-0002-8217-2564-
local.contributororcid.datacurator0000-0002-3586-0970-
local.contributororcid.rightsholder0000-0002-3586-0970-
local.publication.doi10.1101/134189-
local.publication.doi10.1371/journal.pone.0226770-
local.contributingorg.datacreatorUniversity of Antwerp-
local.contributingorg.datacreatorJanssen Research and Development-
local.contributingorg.datacreatorHasselt University-
local.contributingorg.datacuratorUniversity of Antwerp-
local.contributingorg.rightsholderUniversity of Antwerp-
dc.rights.accessOpen Access-
item.fullcitationMrzic, Aida; Meysman, Pieter; De Vijlder, Thomas; Romijn, Edwin P; VALKENBORG, Dirk; Bittremieux, Wout & Laukens, Kris (2017) Messar: Automated Recommendation Of Metabolite Substructures From Tandem Mass Spectra. Zenodo. 10.5281/zenodo.1283508 https://zenodo.org/record/1283508.-
item.fulltextNo Fulltext-
item.accessRightsClosed Access-
item.contributorMrzic, Aida-
item.contributorMeysman, Pieter-
item.contributorDe Vijlder, Thomas-
item.contributorRomijn, Edwin P-
item.contributorVALKENBORG, Dirk-
item.contributorBittremieux, Wout-
item.contributorLaukens, Kris-
crisitem.license.codeCC-BY-SA-4.0-
crisitem.license.nameCreative Commons Attribution Share Alike 4.0 International (CC-BY-SA-4.0)-
crisitem.discipline.code03050504-
crisitem.discipline.nameSpectrometry-
crisitem.discipline.pathMedical and health sciences > Pharmaceutical sciences > Pharmaceutical analysis and quality assurance > Spectrometry-
crisitem.discipline.pathandcodeMedical and health sciences > Pharmaceutical sciences > Pharmaceutical analysis and quality assurance > Spectrometry (03050504)-
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