Saving and reopening results

Save results (.zip) in the workbench (or the export_results tool, or GET /api/export) writes one zip with every view of the analysis:

File	What it is	Open it with
`spectra.vms`	The spectra as acquired, with each fit stored the way CasaXPS stores its own	CasaXPS, any VAMAS reader
`fits/<spectrum>.csv`	One row per point: binding energy (calibrated and as acquired), counts, background, every component, envelope, residual	Excel, Origin, Igor, Avantage, Python
`components.csv`	One row per component: position, width, area and share, with one-sigma uncertainties	Spreadsheets
`quantification.csv`	Atomic and weight percent with the sensitivity factors used	Spreadsheets
`models/<spectrum>.yaml`	Each fit model	Load model in the workbench
`results.json`	The full record: fits, audits, model selection, provenance	Scripts
`session.json`	What xpsflow needs to rebuild the session	xpsflow
`original/`	The instrument files the session was loaded from	Any reader
`report.html`, `report.pdf`	The reports	A browser

Reopening

Drop the zip on the workbench, or call load_data with its path. The original files are read again (or spectra.vms when they are absent), the recorded calibration shift is reapplied, every model and hand-set window is put back, and each spectrum is refitted with its saved model. Change anything and save a new package.

CasaXPS

CasaXPS keeps its processing in each VAMAS block comment, after a Casa Info Follows line: processing steps (Calib M = 285.10 A = 284.8 BE ADD), then CASA region lines (window, background, sensitivity factor, tag) and CASA comp lines (line shape and the value, limits and link of the area, width and position). spectra.vms writes the same lines:

Energies. Region and component energies are kinetic, KE = hv - BE, on the calibrated scale. The spectrum stays as acquired, and the calibration is a Calib line, as CasaXPS writes it.
Line shapes. The sum-form pseudo-Voigt is SGL(m) and the product form GL(m), with m the Lorentzian percentage. CasaXPS shapes have a fixed mix, so the fitted mix is written. Asymmetric shapes have no exact CasaXPS form; they are written as the nearest symmetric shape and the package README lists each one.
Doublets and ties. A doublet's second line is a component of its own, linked to the main line. Its area is the ratio times the main area; its position is the main position plus the splitting, written as an offset of minus the splitting on the kinetic scale. Ties of the form {A.center} + d, {A.area} * r and {A.fwhm} * f become the same links.
Sensitivity factors and masses. These are filled in when the session has been quantified, so CasaXPS's own quantification uses the same factors.

The reverse also works. A VAMAS file that CasaXPS has fitted loads with each block's components as that spectrum's model, with links turned into ties. When every block records the same Calib shift, that shift is applied. Refit with model selection off to fit the CasaXPS model exactly as written.

No CasaXPS manual documents these lines. The layout follows files saved by CasaXPS and the open readers that parse them, and the test suite reads lines exactly as CasaXPS writes them. Two fields have no documented meaning, the averaging width and the region's next-to-last number; they are written with the values CasaXPS itself writes most often. Saving one fit from CasaXPS and comparing it with an xpsflow export is the check that settles them.

Avantage and other programs

Avantage keeps its data in its own binary files and exports fits to Excel. It can read the CSV tables. Whether it imports VAMAS is not documented. Any program that reads VAMAS gets the spectra from spectra.vms.