Dataset Open Access

ISDB: In Silico Spectral Databases of Natural Products

Pierre-Marie Allard; Jonathan Bisson; Adriano Rutz

An In Silico spectral DataBase (ISDB) of natural products calculated from structures aggregated in the frame of the LOTUS Initiative.

This spectral file is in positive ionisation mode only. Fragmented using cfm-predict 3.0 https://cfmid.wishartlab.com/

Intensities at the low, medium and high energy level have been meaned.

 

In silico spectral database preparation and use for dereplication initially described in Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication https://doi.org/10.1021/ACS.ANALCHEM.5B04804

See http://oolonek.github.io/ISDB/ for associated spectral matching scripts

LOTUS Initiative initially described in https://doi.org/10.1101/2021.02.28.433265

 

 

Files (1.1 GB)
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MultiSources_ISDB_pos.mgf
md5:64e2af3e334b162e0dba0be352f5bc18
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Data volume 85.2 GB77.9 GB
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