Simple demo of the SpecTUS prediction of molecular structure from GC-EI-MS spectrum.
This is a Jupyter nootebook, designed to be run in Binder, working as a client to the SpecTUS model wrapped as a simple service at our Kubernetes cluster.
Some testing data, guaranteed not to be used in training the model, are provided too, but you are welcome to use your spectra as well.
Click the "Launch Binder" icon bellow and wait for mybinder.org to start the notebook for you
For details see
Adam Hájek, Helge Hecht, Elliott J. Price, Aleš Křenek, SpecTUS: Spectral Translator for Unknown Structures annotation from EI-MS spectra, arXiv preprint, 2025, https://doi.org/10.48550/arXiv.2502.05114