Welcome to ISDB GitHub Page.
Here you will find the full In-Silico MS/MS DataBase (ISDB) described in the paper "Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication". This ISDB contains in-silico predicted MS/MS fragmentation spectra in positive ion mode for 170 602 Natural Products (NPs) from the UNPD (Universal Natural Products Database).
How to use the ISDB ?
Instructions for using this ISDB in a dereplication workflow are available as pdf here (updated on 06/2016): workflow
- An SDF version of the UNPD-ISDB is downloadable here: UNPD-SDF
- The GNPS (Global Natural Products Social molecular networking) platform is accessible here : GNPS
- The Tremolo tool used for the spectral matching against the ISDB is included inside the ISDB zip file. It's documentation is available here : Tremolo
- The UNPD is accessible here : UNPD
- CFM-ID has been used to generate the in-silico spectra. CFM-ID is freely available here : CFM-ID
Want to complement the existing ISDB (other compounds, negative mode, adducts ...) ? Improvements, suggestions ? Please contact us : pierre-marie.allard(at)unige.ch
ISDB is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.