January 16, 2022 Dataset Open Access

Dinesh Kumar Barupal

DataCite XML Export

<?xml version='1.0' encoding='utf-8'?>
<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd">
  <identifier identifierType="DOI">10.5281/zenodo.5860638</identifier>
  <creators>
    <creator>
      <creatorName>Dinesh Kumar Barupal</creatorName>
      <affiliation>Icahn School of Medicine at Mount Sinai</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Metabolomics WorkBench Compound Dictionary</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2022</publicationYear>
  <subjects>
    <subject>metabolomics</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2022-01-16</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/5860638</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsDerivedFrom" resourceTypeGeneral="Dataset">https://www.metabolomicsworkbench.org/</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.5855079</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;mwTAB file for each study in the Metabolomics Workbench (https://www.metabolomicsworkbench.org/) was processed through an automated data merging pipeline. It yielded ~135,000 unique chemical names, ~9000 PubChem CIDs, ~6000 KEGG IDs, ~2100 CAS Numbers and&amp;nbsp;~2400 HMDB IDs&amp;nbsp;that were submitted to the Metabolomics WorkBench repository.&amp;nbsp;&lt;/p&gt;

&lt;p&gt;workbench_curated_compound_list.csv contains some of the curated compound names. Basic curation has happened to connect metabolites names to PubChem identifiers.&amp;nbsp;&lt;/p&gt;</description>
  </descriptions>
</resource>