SNAP diffraction dataset for 2023 SMC data challenge

Peterson, Peter | Oak Ridge National Laboratory
Guthrie, Malcom | Oak Ridge National Laboratory
Granroth, Garrett | Oak Ridge National Laboratory

Overview

Description

The data provided this challenge is ice under high pressure measured using the Spallation Neutrons and Pressure Diffractometer (SNAP) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. The data is stored in a hdf5 file following the NeXus standard and can be read with tools built for either. While the NeXus format is self-describing, there is benefit to explaining some details. The data is stored in a single NXdata entry within a single NXentry. The NXdata has several fields denoting the 3-dimensional data (signal), the axes (D0 is the Qx axis, D1 is the Qy axis, and D2 is the Qz axis), and fields for the uncertainties and masking information. The data can be quickly viewed using the LoadMD algorithm and slice viewer in the Mantid workbench https://www.mantidproject.org.

Funding resources

DOE contract number

DE-AC05-00OR22725

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

Office of Science (SC);Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Details

DOI

10.13139/ORNLNCCS/1968472

Release date

April 14, 2023

Dataset

Dataset type

ND Numeric Data

Software

hdf5

Acknowledgements

Papers using this dataset are requested to include the following text in their acknowledgements:

*Support for 10.13139/ORNLNCCS/1968472 is provided by the U.S. Department of Energy, project N/A under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.