Presentation Open Access

Repository-scale propagated spectral library of suspects

Bittremieux, Wout; Gauglitz, Julia; Aksenov, Alexander; Jarmusch, Alan K.; Nothias, Louis-Felix; Petras, Daniel; Wang, Mingxun; Dorrestein, Pieter C.


MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nam##2200000uu#4500</leader>
  <controlfield tag="005">20201202002708.0</controlfield>
  <controlfield tag="001">4300710</controlfield>
  <datafield tag="711" ind1=" " ind2=" ">
    <subfield code="d">1-2 December 2020</subfield>
    <subfield code="g">SoCal MS</subfield>
    <subfield code="a">SoCal Science @Home Lollapalooza Mass Spectrometry  Symposium</subfield>
    <subfield code="n">3</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0003-3146-2489</subfield>
    <subfield code="a">Gauglitz, Julia</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0002-9445-2248</subfield>
    <subfield code="a">Aksenov, Alexander</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0002-2228-6308</subfield>
    <subfield code="a">Jarmusch, Alan K.</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0001-6711-6719</subfield>
    <subfield code="a">Nothias, Louis-Felix</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0002-6561-3022</subfield>
    <subfield code="a">Petras, Daniel</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0001-7647-6097</subfield>
    <subfield code="a">Wang, Mingxun</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0002-3003-1030</subfield>
    <subfield code="a">Dorrestein, Pieter C.</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">1774951</subfield>
    <subfield code="z">md5:2c652505b0f2aa40ef4633f1885d9476</subfield>
    <subfield code="u">https://zenodo.org/record/4300710/files/2020-12-01 - SoCal MS -  Repository-scale propagated spectral library of suspects.pdf</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="y">Conference website</subfield>
    <subfield code="u">https://www.socalms.org/</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2020-12-01</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="p">openaire</subfield>
    <subfield code="o">oai:zenodo.org:4300710</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="u">University of California San Diego</subfield>
    <subfield code="0">(orcid)0000-0002-3105-1359</subfield>
    <subfield code="a">Bittremieux, Wout</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">Repository-scale propagated spectral library of suspects</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&lt;p&gt;In untargeted metabolomics a majority of the acquired MS/MS spectra typically remains unidentified. In part, this is due to the fact that the molecular coverage of reference spectral libraries is necessarily incomplete. However, even if an exact match cannot be found in a spectral library, it is often possible to propagate annotations to structurally related molecules. We have created a &amp;quot;suspect&amp;quot; reference spectral library, consisting of putative molecule identities and a loss or addition characterized by a difference in precursor mass. By propagating library annotations to previously unidentified spectra using repository-scale molecular networking, we are able to extract 79,461 high-quality suspect spectra in a data-driven fashion from 92,063 raw files originating from 1,289 heterogeneous public datasets deposited to GNPS. This forms a rich data resource of novel, real-life, reference spectra that will be freely available for the community to use via GNPS.&lt;/p&gt;</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="n">doi</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="a">10.5281/zenodo.4300709</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.5281/zenodo.4300710</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">presentation</subfield>
  </datafield>
</record>
180
116
views
downloads
All versions This version
Views 180180
Downloads 116116
Data volume 205.9 MB205.9 MB
Unique views 150150
Unique downloads 106106

Share

Cite as