PyEXAFS

Developed by Frank Foerste and Sebastian Paripsa, PyExafs aims to streamline the workflow
for XAS researchers, from data acquisition to final analysis.

Introduction

PyExafs is designed to facilitate the automated quality assessment
of X-ray Absorption Fine Structure (XAFS) measurements. Leveraging the robust capabilities of the Larch library,
PyExafs enables researchers to efficiently process, analyse, and visualise XAFS data, ensuring adherence to stringent quality criteria.

With a single execution, PyExafs provides a fast analysis of a dataset, instantly delivering:

• Absorbance
• Normalized Absorbance
• $\chi(k)$
• $\chi(R)$

These results are presented according to well-defined quality standards, enabling users to quickly evaluate
the integrity of their data.

Key features include:

• Automated Quality Control: Implements rigorous routines to verify the quality of XAFS measurements.
• Data Preprocessing: Efficiently handles data loading, preprocessing, and energy calibration.
• Visualisation: Generates comprehensive plots for raw, normalized, k-space, and R-space data,
  supporting both detailed analysis and publication-quality figures.
• Noise Estimation and Fitting: Provides tools for estimating noise and fitting the first shell,
  crucial for accurate data interpretation.

Installation

Easy:

python -m pip install pyexafs

Usage

To use the pyexafs package, run the following command and provide the path to your data file:

python -m pyexafs <path_to_data_file>

For example:

python -m pyexafs /path/to/your/datafile.txt