Overview
The XPS pipeline processes data in three stages:- Data ingestion: parses uploaded spectrum files, detects energy type (kinetic vs. binding), and applies transmission correction for VAMAS files
- Composition inference: an ML model predicts elemental composition and uncertainty from the full spectrum signature, without peak fitting
- Peak matching: detected spectral peaks are matched to known experimental binding energies and assigned element and orbital labels
Key Metrics
| Metric | What It Tells You |
|---|---|
| Predicted composition | Elemental atomic percentages estimated by the ML model, with uncertainty from Monte Carlo dropout. |
| Detected peaks | Binding energy positions of identified peaks, each labeled with element and orbital (e.g., “O 1s”). |
| Predicted formula | Stoichiometric formula derived from the predicted composition (e.g., “Al2O3”). |
- Guide
- Technical Details
Adding XPS Data
Upload XPS survey spectrum files through the data management page. Supported formats: VAMAS (.vms), PHI SPE (.spe), and text (.txt, .dat). Analysis begins automatically once the upload completes, and results are typically ready within 10-30 seconds.Viewing Results
Once processing completes, the XPS workspace shows two main sections:XPS spectrum chart: Plots intensity versus binding energy. Detected peaks appear as highlighted regions labeled with element and orbital assignments (e.g., “C 1s”, “O 1s”). You can toggle the visibility of the intensity series, peak highlight regions, and identification labels. Zoom on the binding energy axis to inspect specific regions.Element composition chart: Bar chart showing predicted atomic percentage for each element, with error bars representing the model’s uncertainty. Toggle the presence and uncertainty series independently.Configuring Element Constraints
By default, the pipeline runs in unconstrained mode, predicting which elements are present and their concentrations. You can constrain the analysis to a specific set of elements for improved accuracy.Select elements
Click cells in the interactive periodic table to select or deselect elements. You can also load a previously saved configuration from the dropdown.