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$X-ray Diffraction of Biological Samples$ 01:10

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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
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Updated: Jan 12, 2026

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

A planning tool for neutron powder diffraction experiments.

Joseph A M Paddison¹, Stuart Calder¹, Danielle R Yahne¹

¹Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.

The Review of Scientific Instruments

|November 4, 2025

Summary

This summary is machine-generated.

Researchers can now simulate neutron powder-diffraction experiments using a new, free web tool. This program helps plan experiments, improving success rates and productivity in neutron diffraction research.

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Area of Science:

Materials Science
Condensed Matter Physics
Neutron Scattering

Background:

Neutron powder diffraction is a key technique for determining crystal structures.
Planning neutron diffraction experiments can be complex, especially for new researchers.
Accurate simulation of experimental outcomes is crucial for efficient experimental design.

Purpose of the Study:

To introduce a user-friendly computer program for simulating neutron powder-diffraction experiments.
To provide researchers with a tool for predicting experimental results and optimizing experimental parameters.
To enhance the planning and execution of neutron diffraction studies at the High Flux Isotope Reactor.

Main Methods:

Development of a web application accessible at http://addie.ornl.gov/hfirestimate.
Inputting crystal structure, sample mass, and instrument configuration.
Simulating diffraction patterns with realistic background and counting statistics error bars.

Main Results:

The program generates simulated diffraction data plots.
It provides suggestions for troubleshooting potential experimental issues.
Comparisons between simulated and experimental data validate the program's performance.

Conclusions:

The developed program simplifies the planning of neutron powder-diffraction experiments.
It aims to increase the success rate and productivity of neutron diffraction research.
The tool is freely available to researchers, particularly those new to the technique.