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ISDB: In Silico Spectral Databases of Natural Products
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Published October 28, 2021
| Version 1.0
Dataset
Open
ISDB: In Silico Spectral Databases of Natural Products
Show affiliations
1.
University of Fribourg
2.
University of Illinois at Chicago
3.
University of Geneva
Description
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 https://oolonek.github.io/ISDB/ for associated spectral matching scripts
LOTUS Initiative initially described in https://doi.org/10.7554/eLife.70780
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