a5c-ai/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

   • Identify all elements present
   • Check for unexpected contamination
   • Plan high-resolution scans

2. Peak Fitting

   • Apply appropriate background (Shirley, Tougaard)
   • Constrain FWHM within physical limits
   • Assign chemical states from binding energy

3. Quantification

   • Apply relative sensitivity factors
   • Account for matrix effects
   • 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": [{}]
  }
}