Dataset Open Access
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