KherveFitting Installation Instructions

For macOS

1. Drag the KherveFitting app to your Applications folder

2. Double-click the "remove_quarantine.command" script

NOTE: When you try to open the script, macOS may show a security warning: - If it says "cannot be opened because it is from an unidentified developer" Right-click (or Control-click) the script and select "Open" - If a second warning appears, click "Open" to confirm - If completely blocked, go to System Preferences > Security & Privacy Look for a message about the blocked script and click "Open Anyway"

1. The script will remove security restrictions from KherveFitting

2. Launch KherveFitting from your Applications folder (You may need to right-click and select "Open" the first time)

Why is this needed? - This application is free and so it does not have a security key. - macOS applies security restrictions to applications downloaded from the internet. The helper script safely removes these restrictions for KherveFitting only.

For Windows

1. Start the KherveFitting launcher

2. Choose the File location BUT Do not choose Program Files location. Do not run under administrator.

Small help

Read the "Getting Started" part of the manual

Opening Files

KherveFitting can open Excel files (.xlsx) and import/convert VAMAS files (.vms) into Excel format. For best results:

• Place raw data (X,Y) in Columns A and B, starting at row 0
• Use the row offset control in the horizontal toolbar if needed
• Save each core level in a separate sheet named after the core level (e.g., Si2p, Al2p, C1s, O1s)

When reopening a saved fitting, KherveFitting also looks for the corresponding .json file containing peak properties.

Saving Files

KherveFitting offers three saving options:

1. Save corrected binding energy, background, envelope, residuals, and fitted peak data of the active core level to columns D onwards in the corresponding Excel sheet. Peak fitting properties for all core levels are saved in a JSON file.
2. Save the figure of the active core level to the corresponding Excel sheet and as a PNG file. The resolution (DPI) can be adjusted in the preference window.
3. Save all fitted core level data, including figures, to the Excel file. Peak fitting properties for all core levels are saved in a JSON file.

Controlling Peaks

• Ensure the Peak Fitting tab in the Peak Fitting window is selected to move peaks
• Left-click and drag the cross to move a peak
• Shift + Left-click to adjust peak width
• Use the middle mouse scroll to change sheets or core levels

Peak Fitting Window

Background Tab

Four background types available: Linear, Shirley, Smart, Multi-Regions Smart. Drag the red lines on the plot to set the background range.

• Linear Background: Y = mx + b
• Shirley Background: B(E) = k × ∫_E^E_max I(E') dE'
• Smart Background: Using linear and Shirley background depending on decreasing and increasing background
• Adaptive Shirley

Use high BE and low BE controls to apply offsets at range boundaries.

Peak Fitting Tab

Fit single peaks or doublets. Doublet splitting values are stored in 'DS.txt'. Intensity ratios for doublets: 0.5 for p-shell, 0.67 for d-shell, 0.75 for f-shell.

Available fitting models:

• GL Gaussian-Lorentzian product (constraint with area or height)
• SGL Gaussian-Lorentzian sum (constraint with area or height)
• Pseudo-Voigt from Lmfit library (constraint with area only)
• Voigt from lmfit library (constraint with area only)
• Asymmetric Exponential Gaussian line shape (Under Test)
• Asymmetric Lorentzian LA with various constraint(Under Test)

Peak Fitting Parameter Grid

Each peak uses two rows: values in the first row, constraints in the second.

Constraint shortcuts: - 'a', 'b', 'c' → 'A * 1', 'B * 1', 'C * 1' (follow peak A, B, or C) - 'fi' → 'Fixed' (fix the value) - '#0.5' → Constrain to ±0.5 eV of the peak position

Binding Energy Correction

The BE correction button looks for a peak labeled 'C1s C-C' and calculates the difference from 284.8 eV. This correction is applied to all core levels. Fit all data before applying the BE correction.