8287341 (4 files)
 isdb_neg.mgf |
753.26MB |
| isdb_neg_cleaned.pkl |
723.23MB |
| isdb_pos.mgf |
1.00GB |
| isdb_pos_cleaned.pkl |
940.62MB |
Type: Dataset
Bibtex:
Bibtex:
@article{,
title= {ISDB: In Silico Spectral Databases of Natural Products},
journal= {},
author= {Pierre-Marie Allard and Jonathan Bisson and Adriano Rutz},
year= {},
url= {https://doi.org/10.5281/zenodo.8287341},
abstract= {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.},
keywords= {mass spectrometry, metabolomics, metabolite annotation, spectral database, natural products},
terms= {},
license= {CC0},
superseded= {}
}