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LIPRAS v466
LIPRAS [LEEP-ruhs], short for Line-Profile Analysis Software, is a graphical user interface for least-squares fitting of Bragg peaks in powder diffraction data. For any region of the inputted data, user can choose which profile functions to apply to the fit, constrain profile functions, and view the resulting fit in terms of the profile functions chosen.
If you use LIPRAS for your research, please cite it:
Giovanni Esteves, Klarissa Ramos, Chris M. Fancher, and Jacob L. Jones. LIPRAS: Line-Profile Analysis Software. (2017). DOI: 10.13140/RG.2.2.29970.25282/3
The installation directory should have the LIPRAS Manual and SampleData, otherwise refer to GitHub page below.
Features
- Quickly extract relevant peak information: position, full width at half maximum (FWHM), and intensity
- Conduct Bayesian inference on least squares results using a Markov Chain Monte Carlo algorithm
- Analyzes files with a different number of data points and/or X-values. However, check fitting range before attempting
- Customize the background fit by either treating it separately (Polynomial or Spline) or including it in the least squares routine (Polynomial only)
- Choose from 5 different peak-shape functions: Gaussian, Lorentzian, Pseudo-Voigt, Pearson VII, and Asymmetric Pearson VII
- Peak-shape functions can be constrained in terms of intensity, peak position, FWHM, and mixing coefficient
- Automatically calculate Cu-Kalpha2 peaks when working with laboratory X-ray data
- Fit up to 20 peaks in the current profile region
- For multiple diffraction patterns, results from the previous fit can be used as the subsequent starting parameters for next fit
- Visualize results with a plot of the resulting peak fit and residual plot, allowing you to see what peaks make up the overall fit
- Resulting coefficients values can be viewed with file number to quickly view trends in data
- Parameters files can be written and used to recreate fits and details what fit parameters and profile shape functions were used
- Accepts the following file types: .xy, [.ras, .acs] (Rigaku), .xls, .xlsx, .fxye, .xrdml (Panalytical), .chi, .csv (Windows Only)
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