Published September 13, 2024
| Version v1
Dataset
Open
In-Silico Mass Spectra for Compounds in the Metabolon's Annotation List (Open-Access)
Description
In-silico spectra (+ve mode, M+H) were generated for Metabolon's data dictionary ( https://zenodo.org/records/10974865 ) using the ICEBERG model, re-trained using MONA/GNPS/NIST2020 spectra.
Disclaimer: These are simulated spectra so they should be used with cautions to annotate compounds in LC-HRMS datasets.
Files
Files
(8.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:6c4b186676dd35a5ad06a68804b9aa82
|
8.4 MB | Download |