DiffractWD: an open-source program for powder pattern comparison and visualization

Abstract

A new program for basic powder pattern manipulations and visualization is described. It provides a user‐friendly interface for comparison of spectra with each other and with simulated patterns based on single‐crystal data. The program contains all necessary tools for the preparation of routine images for qualitative phase analysis and can be downloaded free of charge from http://diffractwd.com.

Therapeutic Potential of a Water-Soluble Silver-Diclofenac Coordination Polymer on 3D Pancreatic Cancer Spheroids

“…PXRD was performed on a Bruker D8 ADVANCE diffractometer (Cu Kα radiation). The experimental powder data were processed with DiffractWD software . The theoretical powder X-ray diffractograms were generated with Mercury 2020.1 software .…”

“…The experimental powder data were processed with DiffractWD software. 54 The theoretical powder X-ray diffractograms were generated with Mercury 2020.1 software. 55 CCDC 2024943.…”

Satellite ligand effects on magnetic exchange in dimers. A structural, magnetic and theoretical investigation of Cu2L2X4 (L = methylisothiazolinone and X = Cl−, Br−)

“…The powder X-ray diffraction patterns of CuClMI and CuBrMI were collected on a Bruker D2 Phaser powder diffractometer using a low-background Si sample holder, at room temperature, and the experimental powder patterns were compared with the powder patterns calculated from single crystal structure data using the software DiffractWD. 23 (see Supplementary Information, Section 1).…”

The odd–even effect in n-carboxyalkylammonium-containing organic–inorganic hybrids of Mn(ii) halides: structural and magnetic characterisation

“…Experimental powder patterns were compared with powder diffraction patterns calculated from single crystal structure data using the software DiffractWD. 48 A comparison of the measured and calculated powder patterns is shown in the ESI † Section S1.…”