New features of the RootProf program for model-free analysis of unidimensional profiles

Abstract

The RootProf computer program applies multivariate model-free analysis to crystallographic data and to any x, y experimental data in general. It has been enhanced with several new features, including a graphical user interface, multithreading implementation and additional pre-processing options. The program also includes novel qualitative analysis methods, such as semiquantitative estimates derived from principal component analysis (PCA) and restrained PCA to extract the diffraction signal from active atoms. Additional quantitative analysis methods have been included, involving the combination of different datasets or the application of the standard addition method as well as tools for crystallinity analysis, kinetic analysis and extraction of free crystal cell parameters from a pair distribution function profile. The ROOT data analysis framework supports the program and can be installed on the current major platforms such as Windows, Linux and Mac OSX with detailed user documentation included. Applications of the new developments are presented and discussed in the paper, and related command files are provided as supporting information.

NiGraf: a new nickel-based molecularly doped metal for enhanced water electrolysis

“…The collected patterns were compared by principal component analysis (PCA) and Scherrer single peak analysis by using the RootProf program. 24 The profile of the most crystalline sample (NG1) was analyzed by the program QUALX 25 for crystal phase identification. The full-pattern fit of the identified phase (jamborite, AMCSD 0015759, COD 9012316) was performed on the measured pattern by means of the Rietveld method 26 implemented in the program EXPO2014.…”

Direct Band Gap Chalcohalide Semiconductors: Quaternary AgBiSCl2 Nanocrystals

“…The program RootProf , was used to convert the XPD profiles in the CuKα 1 wavelength; EXPO2014 was applied for the ab initio structure solution from XPD data; PDFGUI and FullProf were used for structure refinement in direct and reciprocal space, respectively; and VESTA and EXPO2014 were applied for molecular graphics, publCIF for preparing the published material.…”