Published August 27, 2023
| Version 4.1
Dataset
Open
ISDB: In Silico Spectral Databases of Natural Products
- 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 (https://doi.org/10.7554/eLife.70780).
Fragmented using cfm-predict 4 (https://doi.org/10.1021/acs.analchem.1c01465) .
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://github.com/mandelbrot-project/spectral_lib_builder for associated building scripts.
See https://github.com/mandelbrot-project/spectral_lib_matcher for associated matching scripts.
The pickle formated ISDBs are build for quicker loading via matchms.
Files
Files
(3.4 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:45fbc43455eae66f866490e7a8d54e2f
|
753.3 MB | Download |
|
md5:700ac8ad5cd39276d1720f870cb01a84
|
723.2 MB | Download |
|
md5:6180d5e992fb3caf87310d13d43b0fee
|
1.0 GB | Download |
|
md5:e0fa729a26290b040ab82ae8b9c898a0
|
940.6 MB | Download |
Additional details
Related works
- Is derived from
- Dataset: 10.5281/zenodo.6786307 (DOI)