zenodoopen
In-silico Mass Spectra for PFAS compounds in Negative mode
<p>In-silico spectra were generated for PFAS compounds in negative mode, using the ICEBERG model, re-trained using MONA/GNPS/NIST2020 spectra.</p> <p>Disclaimer: These are simulated spectra so they should be used with cautions to annotate compounds in LC-HRMS datasets. </p>
ShareScore
32/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0