ms-spectra-simulation

To predict MS/MS spectra from a SMILES string, you provide the string and the Skill automates the fioRa online app to generate predicted spectrum outputs. It returns MSP and MGF files along with a plotted visualization.

Predicting MSMS spectra from SMILES generates MSP and MGF output files containing the spectral data. Additionally, it produces a plotted stick-spectrum PNG visualization for quick graphical reference.

Yes, you can automate MS/MS spectrum prediction for reproducible workflows. The Skill uses Playwright-driven browser automation to interact with the fioRa interface, ensuring consistent spectrum generation and saving outputs locally.

Yes, predicting spectra from SMILES requires network access. Because the Skill relies on Playwright browser automation to interact with the online fioRa web application, an active internet connection is necessary to run the workflow.

The fioRa online app visualizes predicted spectra by generating a stick-spectrum PNG plot. This visualization is automatically saved to a local directory alongside the MSP and MGF data files after the prediction completes.