xps-surface-analyzer

XPS Surface Analyzer

Purpose

The XPS Surface Analyzer skill provides comprehensive X-ray Photoelectron Spectroscopy data analysis for nanomaterial surface characterization, enabling quantitative determination of surface composition, chemical states, and depth-dependent composition profiles.

Capabilities

• Survey and high-resolution spectra acquisition
• Peak fitting and deconvolution
• Chemical state identification
• Quantitative surface composition
• Depth profiling analysis
• Charge correction and calibration

Usage Guidelines

XPS Analysis Workflow

1. Survey Spectra
2. Identify all elements present
3. Check for unexpected contamination
4. Plan high-resolution scans

1. Peak Fitting
2. Apply appropriate background (Shirley, Tougaard)
3. Constrain FWHM within physical limits
4. Assign chemical states from binding energy

1. Quantification
2. Apply relative sensitivity factors
3. Account for matrix effects
4. Report with appropriate uncertainty

Process Integration

• Multi-Modal Nanomaterial Characterization Pipeline
• Nanomaterial Surface Functionalization Pipeline
• Structure-Property Correlation Analysis

Input Schema

{
  "sample_id": "string",
  "elements_of_interest": ["string"],
  "analysis_type": "survey|high_resolution|depth_profile",
  "charge_reference": "C1s|Au4f|other"
}

Output Schema

{
  "composition": [{
    "element": "string",
    "concentration": "number (at%)",
    "uncertainty": "number"
  }],
  "chemical_states": [{
    "element": "string",
    "state": "string",
    "binding_energy": "number (eV)",
    "fraction": "number (%)"
  }],
  "depth_profile": {
    "depths": ["number (nm)"],
    "compositions": [{}]
  }
}