Abstract
A new software program, xINTERPDF, that analyzes the intermolecular correlations in organic compounds via measured X-ray total scattering data is described.
Highlights
In xINTERPDF, user-friendly GUIs have been built to facilitate user interactions with the data
(2) The PDF model fit of the crystalline organic compound using the method proposed by Prill et al (2015)
(4) The generation of score/scree plots based on principle component analysis (PCA)
Summary
In xINTERPDF, user-friendly GUIs have been built to facilitate user interactions with the data. It currently supports the following: (1) The study of intermolecular interaction (e.g. hydrogen bonds) by subtracting out the scattering signal of a single molecule in real space. (2) The PDF model fit of the crystalline organic compound using the method proposed by Prill et al (2015). (3) The phase quantification of physical mixtures of organics.
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