Pierre-Marie Allard
Jonathan Bisson
Adriano Rutz
2021-10-28
<p>An In Silico spectral DataBase (<strong>ISDB</strong>) of natural products calculated from structures aggregated in the frame of the LOTUS Initiative.</p>
<p>This spectral file is in positive ionisation mode only. Fragmented using cfm-predict 3.0 <a href="https://cfmid.wishartlab.com/">https://cfmid.wishartlab.com/</a></p>
<p>Intensities at the low, medium and high energy level have been meaned.</p>
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<p>In silico spectral database preparation and use for dereplication initially described in <em>Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication</em> <a href="https://doi.org/10.1021/ACS.ANALCHEM.5B04804">https://doi.org/10.1021/ACS.ANALCHEM.5B04804</a></p>
<p>See <a href="http://oolonek.github.io/ISDB/">http://oolonek.github.io/ISDB/</a> for associated spectral matching scripts</p>
<p>LOTUS Initiative initially described in <a href="https://doi.org/10.7554/eLife.70780">https://doi.org/10.7554/eLife.70780</a></p>
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https://doi.org/10.5281/zenodo.5607264
oai:zenodo.org:5607264
Zenodo
https://zenodo.org/communities/the-lotus-initiative
https://doi.org/10.5281/zenodo.5607185
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
natural products
metabolomics
metabolite annotation
spectral databases
LOTUS
mass spectrometry
ISDB: In Silico Spectral Databases of Natural Products
info:eu-repo/semantics/other