Proposed exploitation of DataCite metadata schema for Chemistry metadata registration

<?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/metadata.xsd">
  <identifier identifierType="DOI">10.14469/HPC/4735</identifier>
  <creators>
    <creator>
      <creatorName>Henry Rzepa</creatorName>
      <nameIdentifier schemeURI="http://orcid.org" nameIdentifierScheme="ORCID">0000-0002-8635-8390</nameIdentifier>
      <affiliation>Imperial College London</affiliation>
    </creator>
  </creators>
  <contributors>
    <contributor contributorType="HostingInstitution">
      <contributorName>Imperial College London</contributorName>
    </contributor>
    <contributor contributorType="DataManager">
      <contributorName>Imperial College Research Computing Service</contributorName>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Henry Rzepa</contributorName>
      <nameIdentifier schemeURI="http://orcid.org" nameIdentifierScheme="ORCID">0000-0002-8635-8390</nameIdentifier>
      <affiliation affiliationIdentifier="https://ror.org/041kmwe10" affiliationIdentifierScheme="ROR" SchemeURI="https://ror.org/">Imperial College London</affiliation>
    </contributor>
  </contributors>
  <descriptions>
    <description descriptionType="Other">DataCite Metadata for  NMR spectroscpy</description>
  </descriptions>
  <titles>
    <title>Examples of  NMR Metadata</title>
  </titles>
  <publisher>Imperial College London</publisher>
  <publicationYear>2018</publicationYear>
  <dates>
    <date dateType="Created">2018-09-30 07:09:23.790960</date>
    <date dateType="Updated">2018-09-30 09:00:22.820320</date>
  </dates>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasMetadata" relatedMetadataScheme="ORE" schemeURI="http://www.openarchives.org/ore/">https://data.hpc.imperial.ac.uk/resolve/?ore=4735</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasPart" relatedMetadataScheme="Filename" schemeURI="filename://aW5wdXQuZ2pm">https://data.hpc.imperial.ac.uk/resolve/?doi=4735&file=1</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasPart" relatedMetadataScheme="Filename" schemeURI="filename://Z2F1c3NpYW4ubG9n">https://data.hpc.imperial.ac.uk/resolve/?doi=4735&file=2</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasPart" relatedMetadataScheme="Filename" schemeURI="filename://Y2hlY2twb2ludC5mY2hr">https://data.hpc.imperial.ac.uk/resolve/?doi=4735&file=3</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasPart" relatedMetadataScheme="Filename" schemeURI="filename://Y21sLnhtbA==">https://data.hpc.imperial.ac.uk/resolve/?doi=4735&file=4</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasPart" relatedMetadataScheme="Filename" schemeURI="filename://d2F2ZWZ1bmN0aW9uLndmbg==">https://data.hpc.imperial.ac.uk/resolve/?doi=4735&file=5</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsPartOf">10.14469/hpc/4704</relatedIdentifier>
  </relatedIdentifiers>
  <subjects>
    <subject subjectScheme="Gibbs_Energy" schemeURI="https://doi.org/10.1351/goldbook.G02629" valueURI="http://gaussian.com/thermo/">-2861.844629</subject>
    <subject subjectScheme="inchi" schemeURI="http://www.inchi-trust.org/">InChI=1S/C24H32NOSi.C7H4ClN2O4.C6H15N.H2O/c1-5-6-19-25-20-13-18-23(25)24(26-27(2,3)4,21-14-9-7-10-15-21)22-16-11-8-12-17-22;8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H;5-7H,1-4H3;1H2/t23-;;;/m0.../s1</subject>
    <subject subjectScheme="inchikey" schemeURI="http://www.inchi-trust.org/">YAQIMGRXQRJPNV-AQUVTFJZSA-N</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t">NMR</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Title">LS00027756.11.ser</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Comment">Notebook Ref LS0027756</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Instrument">av700</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Nucleus">1H</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Nucleus">13C</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.PulseSequence">HSQCETGPSP</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Solvent">DMSO</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Experiment">HSQC</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Probe">5 mm CPTCl 1H-13C/15N</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Scans">64</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Frequency">700.03</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Frequency">176.04</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.Temperature">303.1</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.SpectralWidth">5882.4</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.SpectralWidth">32786.9</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.PulseWidth">8.1</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.RelaxationDelay">0.3337</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.AcquisitionTime">0.3482</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.AcquisitionDate">2007-10-29T13:33:00</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.ModificationtionDate">2018-10-26T17:55:35</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.AcquiredSize">2048</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.AcquiredSize">256</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.SpectralSize">2048</subject>
    <subject subjectScheme="NMR" schemeURI="https://doi.org/c37t" ValueURI="https://doi.org/c37t.SpectralSize">1024</subject>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasMetadata">https://data.hpc.imperial.ac.uk/resolve/?ore=4735&file=1</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasPart">https://data.hpc.imperial.ac.uk/resolve/?doi=4735&file=1</relatedIdentifier>

 </subjects>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/publicdomain/zero/1.0/">Creative Commons Public Domain Dedication (CC0 1.0)</rights>
  </rightsList>
  <resourceType resourceTypeGeneral="Dataset"/>
</resource>