Results Files Documentation

Results Files Documentation#

This page provides an overview of the output files generated by the WPEM software for diffraction refinement, background fitting, amorphous component analysis, solid solution modeling, and simulation tasks.

General Information#

All results are saved in the working directory (work_dir), which can be specified by the user during execution. If not specified, outputs default to the current directory.

File Naming Conventions#

  • Prefix: Indicates the task type (e.g., XRD, Background, Amorphous, etc.).

  • Suffix: Usually includes a timestamp to prevent file overwriting.

Output Files by Function#

1. Background Fitting#

Folder: ConvertedDocuments

  • bac.csv: Fitted background intensities.

  • no_bac_intensity.csv: Diffraction signals after background removal.

  • bac_points.csv: Selected background points.

  • intensity_fft.csv: Diffraction signals processed by Fast Fourier Transform.

  • de_backgroundfittingcurve.png: Plot of the original data, fitted background, and background-subtracted signals.

  • backgroundfittingcurve.png: Visualization showing the raw data, selected background points, and the fitted background curve.

2. XRD Refinement#

Folder: WPEMFittingResults

  • CrystalSystem0_WPEMout_<time>.csv: Refined crystal information, including:

    • code: Indicates Kα1 or Kα2 origin.

    • H, K, L: Miller indices.

    • wi, Ai, L_gamma_i, G_sigma2_i: Peak shape parameters (refer to the WPEM paper for details).

    • mu_i: Peak positions.

    • intensity: Peak intensities.

    • system0, system1, etc.: Refers to different phases.

  • hkl0_<time>.csv: Diffraction indices for each peak in phase 0.

  • WPEMfittingProfile_<time>.csv: WPEM-generated fitting profile.

  • WPEMPeakParas_<time>.csv: Peak location and shape parameters, with profile fitting quality metrics.

  • ResidualWPEM_fittingresult_<time>.png: Plot comparing fitted results with experimental data.

3. Amorphous Fitting#

Folder: DecomposedComponents

  • Amorphous.csv: Extracted amorphous signals.

  • M_Amorphous_componentsX.csv: Identified amorphous peak components (X = index).

  • upbackground.csv: Updated background after amorphous subtraction.

  • Decomposed_peaks.png: Visualization of decomposed crystalline and amorphous components.

4. CIF Parsing#

Folder: output_xrd

  • NAMEHKL.csv: Calculated diffraction indices, angles, and theoretical intensities.

  • NAME_Extinction_peak.csv: List of extinction peaks caused by geometrical and systematic extinction.

5. Solid Solution Modeling#

Folder: WPEMSitOpt

  • substitutional.png: Fitting result of the optimized solid solution structure.

  • DecompositionPlot.png: Overlay of decomposed peaks and experimental data.

6. XRD Simulation#

Function: XRDSimulation

  • Simulated_XRDPattern.csv: Simulated XRD pattern based on the provided CIF file.

  • SimulatedPeaks.csv: Simulated peak positions and intensities.

  • SimulationPlot.png: Visualization of the simulated XRD pattern.

7. CIF Preprocessing#

Function: CIFpreprocess

  • Processed_CIF_LatticeConstants.csv: Extracted lattice constants from CIF.

  • Processed_CIF_Structure.csv: Atomic positions and unit cell parameters.

  • ProcessedCIFPlot.png: Visualization of the crystal structure.

9. XPS Analysis#

Folder: XPSFittingProfile

  • XPSfittingProfile_<time>.csv: Fitted XPS spectrum data.

  • XPSPeakParas_<time>.csv: Peak parameters including binding energies, areas, shapes, and fitting quality.

  • WPEM_fittingresult.png: Decomposed results of individual photoelectron peaks.

10. EXAFS Analysis#

Folder: XAFS / WXAFS

  • FFT_EXAFS_unknown.png: Radial distribution function representing local atomic structure.

  • interactive_plot.html: Interactive 2D wavelet transform visualization.

Notes#

  • All files are saved with descriptive names based on their function and timestamp.

  • Figures are generated in .png format for easy interpretation.

  • CSV files are widely compatible with data analysis tools such as Excel, Python, and MATLAB.

For further reference and source code, please visit the WPEM GitHub Repository.

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