xps-export 1.0.1

XPS-Export is a tool designed to facilitate the conversion of SPE, ANG, SXI, and PRO files from X-ray Photoelectron Spectroscopy (XPS) measurements into a format that is both human- and Python-readable. This streamlined conversion ensures easy access, readability, and visualization of measurement data for further analysis and interpretation.

XPS-Export: A Python Script for XPS Data Conversion

XPS-Export is a Python-based tool designed to facilitate the conversion of SPE, ANG, SXI, and PRO files from X-ray Photoelectron Spectroscopy (XPS) measurements into a format that is both human- and Python-readable. This streamlined conversion ensures easy access, readability, and visualization of measurement data for further analysis and interpretation.

XPS-Export was developed to streamline the analysis and sharing of XPS measurement data, making it accessible for scientists and engineers.

Feel free to contribute improvements or report issues to enhance this tool for the XPS community!

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Key Features

• Comprehensive Data Transformation:
  Converts raw XPS measurement files into a structured and accessible format.

• Output as a ZIP Archive:
  The conversion process generates a ZIP file containing multiple organized files for enhanced usability.

ZIP File Contents:

1. Metadata File:

   • metadata.xml: A detailed XML file containing all header data.
   • The data is condensed and presented in an easily readable, descriptive format.

2. Measurement Data:

   • Each measurement is saved as a tab-separated CSV file with a header line.
   • CSV filenames are derived from the measurement descriptions.

3. Visual Representation:

   • For every measurement, a PDF plot is generated to visualize the data.
   • PDF filenames correspond to the measurement descriptions.

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Benefits

• Human-Readable:
  The condensed XML metadata and descriptive filenames ensure clarity for manual review.

• Machine-Friendly:
  The CSV format enables seamless integration with Python and other data processing workflows.

• Efficient Visualization:
  Auto-generated PDF plots provide quick insights into measurement trends and values.

• Organized Output:
  The ZIP file structure ensures all related data is packaged together for easy sharing and storage.

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Applications

• Post-experiment analysis of XPS measurements.
• Integration into automated workflows for advanced data analysis.
• Creation of visual representations for reports or presentations.

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Installation and Usage

1. Instalation:

   • Python >= 3.1
   • pip >= 22.0.2
   • pip install xps-export

2. Run the Script:

   xps-export --help
   
    usage: xps-export.py [-h] [--create-plots] [--create-csv]
                         input_file output_file
    
    Utility for parsing files to XML.
    
    positional arguments:
      input_file      Path to the XPS file.
      output_file     Path to the output file (without extention). default: input_file (without extention).  
    
    options:
      -h, --help      show this help message and exit
      --create-plots  Generate plots.
      --create-csv    Generate CSV files.
      
   xps-export test/SGL_reduced.spe
   
    When utilizing xps-export for scientific research, please cite it using the following DOI: xxx.xx.xx/xxx/xx.
    Exporting data from test/SGL_reduced.spe to test/SGL_reduced.zip
    Export finished.
   

3. Output:
   The ZIP file containing metadata, CSVs, and PDFs will be saved as {output_file}.zip .

##Developers and Designers

Richard W. van Nieuwenhoven [e-mail] Johannes Prisslan [e-mail] Kai Alexander Schwenzfeier [e-mail] Markus Valtiner [e-mail]