| # 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. | |
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| ## 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. | |
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| ## 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. | |
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| ### 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. | |
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| ### 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. | |
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| ### 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. | |
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| ### 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. | |
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| ### 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. | |
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| ### 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. | |
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| ### 8. **Substitutional Search** | |
| **Function**: `SubstitutionalSearch` | |
| * `SubstitutionalSearchResults.csv`: Possible substitutional configurations and their likelihoods. | |
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| ### 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. | |
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| ### 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. | |
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| ## 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](https://github.com/Bin-Cao/PyWPEM). | |