ISDB: In Silico Spectral Databases of Natural Products

An In Silico spectral DataBase (<strong>ISDB</strong>) 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 <em>Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication</em> 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/10.7554/eLife.70780