Data Export

The export module serializes analysis results to three standard formats: CSV (tabular), Excel (multi-sheet), and JSON (hierarchical).

CSV Export

Flat tabular format suitable for import into spreadsheet software or statistical tools like R and Origin.

from xps_analyzer.export import export_to_csv

export_to_csv(
    data=dataset,
    filepath="results/spectra.csv",
    include_metadata=True
)

Excel Export

Multi-sheet Excel workbook with organized content:

Sheet	Content
Spectra	All spectral data (BE, intensity, region)
Peak Fits	Fitted peak parameters and statistics
Quantification	Atomic concentrations per element
Metadata	Instrument parameters and acquisition info

from xps_analyzer.export import export_to_excel

export_to_excel(
    data={"spectra": dataset, "fits": fit_results},
    filepath="results/analysis.xlsx"
)

JSON Export

Hierarchical JSON format with full provenance tracking. Uses a custom NumpyEncoder to serialize NumPy arrays and types natively.

from xps_analyzer.export import export_to_json

export_to_json(
    data=dataset,
    filepath="results/dataset.json",
    indent=2
)

JSON schema example:

{
  "filename": "BN-BS-3.vms",
  "header": {
    "instrument": "Kratos Axis Ultra",
    "source": "Al Kα",
    "pass_energy": 40.0
  },
  "spectra": {
    "C 1s": {
      "region_name": "C 1s",
      "binding_energy": [280.0, 279.9, ...],
      "intensity": [1200, 1180, ...],
      "metadata": {
        "acquisition_time": "2024-06-15T14:30:00",
        "scans": 5
      }
    }
  }
}

Custom NumpyEncoder

The NumpyEncoder handles serialization of:

• np.ndarray → lists
• np.integer → Python int
• np.floating → Python float
• np.bool_ → Python bool

All other fields use default JSON serialization, with fallback raising a TypeError for non-serializable types.