Line-Profile Analysis Software (LIPRAS)

Peak fitting GUI for Diffraction Data

Line-Profile Analysis Software (LIPRAS)

Authors

Giovanni Esteves, Klarissa Ramos, Chris M. Fancher, and Jacob L. Jones

Contact Info
Email: [e-mail] or [e-mail]
Please include "LIPRAS" in subject

History: The backbone of the code was originally created by Jacob L. Jones when he was a post doc back in 2006-2007. In 2014, Chris M. Fancher continued development of the code created by Jacob and successfully turned it into a class file within MATLAB. Giovanni Esteves further built upon Chris's version by polishing the code and adding features to enhances its feasibility to new users. Finally, in 2016 Klarissa Ramos joined the Jones Research group and jointly with Giovanni they restructured the class file into a graphical user interface (GUI) which is now known as LIPRAS.

What is LIPRAS?

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. A Bayesian inference analysis can be carried out on the resulting least-squares result to generate a full description of the errors for all profile parameters.

Features in LIPRAS

Why use LIPRAS? You can use LIPRAS to visualize and analyze diffraction data.

Quickly extract relevant peak information about the position, full width at half maximum (FWHM), and intensity

Conduct Bayesian inference on least-squares results using a Markov Chain Monte Carlo algorithm

Customize the background fit by either treating it separately (Polynomial or Spline) or including it in the least-squares routine (Polynomial only)

Can analyzes files with a different number of data points and/or X-values, however, check fitting range before attempting

Fit up to 20 peaks in the current profile region

Choose from 5 peak-shape functions: Gaussian, Lorentzian, Pseudo-Voigt, and 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

Change any of the starting fit values and instantly view a sample plot of the fit, before conducting a fit

For multiple diffraction patterns, results from previous fit are subsequent starting parameters for next fit

Visualize results with a plot of the resulting peak fit and residual plot

Resulting coefficients values can be viewed with file number

Parameters files are written to recreate fits and detail what fit parameters and profile shape functions were used

Accepts the following file types: .xy, .xye, .xls, .xlsx, .fxye, .xrdml, .chi, .csv (Windows Only)

Installation

MATLAB Users

Requires MATLAB 2016b, Curve Fitting Toolbox, and GUI Layout Toolbox
You can start using LIPRAS in MATLAB after downloading GUI Layout Toolbox with a MATLAB version 2016b or greater thats equipped with Curve Fitting Toolbox. The Statistics and Machine Learning Toolbox is required for Bayesian analysis, but not for peak fitting.

GUI Layout Toolbox: https://www.mathworks.com/matlabcentral/fileexchange/47982-gui-layout-toolbox

Stand-Alone Version (NO MATLAB NEEDED)

This version is not updated as often as the GitHub repository since it needs to be compiled using a specific MATLAB license on a specific computer.

LIPRAS, uploaded to SourceForge: *Stand-Alone Version Download

If you use LIPRAS for your research, please cite it:

1. 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

Acknowledgement

This website is based in part upon work supported by the National Science Foundation under Grant No. 1409399. Any opinions, findings and conclusions or recommendations expressed in this website are those of the author(s) and do not necessarily reflect the views of the National Science Foundation (NSF).

License

LIPRAS BSD License, Copyright (c) 2017, North Carolina State University All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:

1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
3. The names North Carolina State University, NCSU and any tradename, personal name, trademark, trade device, service mark, symbol, image, icon, or any abbreviation, contraction or simulation thereof owned by North Carolina State University must not be used to endorse or promote products derived from this software without prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.