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.

8. Substitutional Search

Function: SubstitutionalSearch

SubstitutionalSearchResults.csv: Possible substitutional configurations and their likelihoods.

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.