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crysanalyze

A command-line interface (CLI) tool for rapid preliminary analysis of powder X-ray Diffraction (XRD) data. This tool is designed for quick initial screening of synthesized materials and provides essential XRD analysis capabilities.

Features

  • Read common XRD data formats (.xy, .dat)
  • Background subtraction using polynomial fitting
  • Peak finding with customizable parameters
  • Multiple visualization options
  • 2θ range selection
  • Command-line interface for automation and scripting

Installation

From Source

git clone https://github.com/raymsm/crysanalyze.git
cd crysanalyze
pip install -r requirements.txt

Dependencies

  • Python 3.6+
  • NumPy
  • SciPy
  • Matplotlib

Usage

The basic syntax for using crysanalyze is:

python crysanalyze.py --input <data_file> --wavelength <wavelength> <command> [options]

Required Arguments

  • --input: Path to the XRD data file (.xy, .dat)
  • --wavelength: X-ray wavelength in Angstroms (e.g., 1.5406 for Cu Kα1)

Global Optional Arguments

  • --output: Path to save text-based results
  • --range MIN MAX: Process only data within this 2θ range

Commands

Peak Finding

python crysanalyze.py --input sample.xy --wavelength 1.5406 peaks [options]

Options:

  • --min-height: Minimum peak height for detection
  • --min-dist: Minimum horizontal distance between peaks (in degrees)
  • --bg-poly: Order of polynomial for background subtraction
  • --fit-peaks: Enable peak fitting (if implemented)

Example:

python crysanalyze.py --input sample.xy --wavelength 1.5406 peaks --bg-poly 3 --min-height 100 --min-dist 0.5

Plotting

python crysanalyze.py --input sample.xy --wavelength 1.5406 plot [options]

Options:

  • --plot-type: Type of plot to generate
    • raw: Raw XRD data
    • bgsub: Background-subtracted data
    • peaks: Data with marked peaks
  • --bg-poly: Order of polynomial for background subtraction
  • --save-plot: Path to save the plot

Example:

python crysanalyze.py --input sample.xy --wavelength 1.5406 plot --plot-type peaks --save-plot peaks.png

Examples

  1. Find peaks with background subtraction:
python crysanalyze.py --input sample.xy --wavelength 1.5406 peaks --bg-poly 3 --min-height 100
  1. Plot data with marked peaks:
python crysanalyze.py --input sample.xy --wavelength 1.5406 plot --plot-type peaks --save-plot peaks.png
  1. Analyze specific 2θ range:
python crysanalyze.py --input sample.xy --wavelength 1.5406 --range 20 60 peaks

Input Format

The input file should be a two-column text file containing:

  • Column 1: 2θ values in degrees
  • Column 2: Intensity values

Output Format

Peak Finding

Peak Analysis Results
2-theta  Intensity
30.700   1200.0
40.700   1500.0

Plots

  • Raw data plot
  • Background-subtracted plot
  • Peak-marked plot with labels

Limitations

  • Currently supports only two-column data files
  • Basic polynomial background subtraction
  • Simple peak finding algorithm
  • Limited peak fitting capabilities

Contributing

Contributions are welcome! Please feel free to submit a Pull Request.

License

This project is licensed under the MIT License - see the LICENSE file for details.

Acknowledgments

This tool uses the following libraries:

  • NumPy for numerical computations
  • SciPy for peak finding and optimization
  • Matplotlib for plotting

Citation

If you use this tool in your research, please cite:

crysanalyze: A CLI Tool for Rapid XRD Analysis
https://github.com/yourusername/crysanalyze