saxs-waxs-analyzer

name	saxs-waxs-analyzer
description	Small/Wide Angle X-ray Scattering skill for nanostructure size, shape, and organization analysis
allowed-tools	["Read","Write","Glob","Grep","Bash"]
metadata	{"specialization":"nanotechnology","domain":"science","category":"spectroscopy","priority":"medium","phase":6,"tools-libraries":["ATSAS","SasView","Irena","RAW"]}
graph	{"domains":["domain:nanotechnology"],"skillAreas":["skill-area:mathematical-reasoning","skill-area:physics-simulation","skill-area:data-analysis"],"workflows":["workflow:experiment-design"],"roles":["role:research-engineer"]}

SAXS-WAXS Analyzer

Purpose

The SAXS-WAXS Analyzer skill provides structural characterization of nanomaterials through small and wide angle X-ray scattering, enabling determination of size, shape, and spatial organization at the nanoscale.

Capabilities

• SAXS data reduction and analysis
• Form factor fitting
• Guinier and Kratky analysis
• Pair distance distribution function
• WAXS crystallinity assessment
• Self-assembly structure determination

Usage Guidelines

SAXS Analysis

1. Data Reduction

   • Subtract background
   • Apply transmission correction
   • Merge multiple detector regions

2. Form Factor Analysis

   • Fit to sphere, cylinder, or other models
   • Extract size distribution
   • Determine shape parameters

3. Structural Analysis

   • Calculate P(r) function
   • Determine Rg from Guinier
   • Assess folding from Kratky

Process Integration

• Statistical Particle Size Distribution Analysis
• Directed Self-Assembly Process Development
• Structure-Property Correlation Analysis

Input Schema

{
  "data_file": "string",
  "technique": "saxs|waxs|combined",
  "analysis_type": "guinier|form_factor|pdf",
  "expected_shape": "sphere|cylinder|disk|ellipsoid"
}

Output Schema

{
  "guinier": {
    "Rg": "number (nm)",
    "I0": "number",
    "qRg_range": "string"
  },
  "form_factor": {
    "model": "string",
    "radius": "number (nm)",
    "polydispersity": "number",
    "chi_squared": "number"
  },
  "pdf": {
    "Dmax": "number (nm)",
    "p_r_function": {"r": [], "p": []}
  }
}