Spectroscopy - Direct-Geometry and Triple-Axis Group
Data Reduction Process
For direct geometry instruments (CNCS, HYSPEC, SEQUIOA, ARCS), data is reduced using auto-reduction. These are scripts using mantid. These custom scripts live in the instrument computer, where everyone has access to them.
For triple-axis (CTAX, PTAX, TAX, VERITAS), data is already reduced. The program to visualize these results is Graffiti, which is a part of Spice. Graffiti’s underlying software is Labview. Dave, Shiver, Horace are all used for reduction or visualization. Visualization is important for single crystal, 3D structure.
Data Reduction Software
Software |
Description |
Documentation |
User Guide |
Source Code |
Paper |
Coding Language/ Technologies |
|---|---|---|---|---|---|---|
Mantid |
“The Mantid project provides a framework that supports high-performance computing and visualization of scientific data. Mantid has been created to manipulate and analyze Neutron and Muon scattering data but could be applied to many other techniques” (Mantid Contributors). |
C++ and Python |
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DrSPINE |
“DrSPINE is a software package that performs data reduction and analysis for reactor and pulsed source based Neutron Spin Echo experiments (DrSPINE Contributors).” |
Fortran & Roff |
Data Analysis Process
Spectroscopy investigates interactions, while, for example, Diffraction investigates how atoms are arranged. Interactions are more complicated than structure and, for example, a magnetism perspective may be relevant.
Data Analysis Software
Software |
Description |
Documentation |
User Guide |
Source Code |
Paper |
Coding Language/ Technologies |
|---|---|---|---|---|---|---|
Dave |
“The main objective of DAVE is to provide a user friendly tool for scientists involved in neutron scattering research to quickly reduce, visualize and interpret their data (NIST Center for Neutron Research, 2010).” |
– |
Tcl/Tk & Octave |
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Shiver |
“Tool (desktop application) for allowing the examination of Time of Flightchat (ToF) inelastic neutron data, from single crystal, direct geometry experiments (Shiver Contributors).” |
– |
Python |
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Horace |
“Horace is a suite of programs for the visualization and analysis of large datasets from time-of-flight neutron inelastic scattering spectrometers (Horace Contributors).” |
Matlab |
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SpinW |
“SpinW is a MATLAB, Python, and C++ library that can plot and numerically simulate magnetic structures and excitations of given spin Hamiltonian using classical Monte Carlo simulation and linear spin wave theory (SpinW Contributors).” |
– |
Matlab |
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Sunny |
“Sunny is a Julia package for modeling atomic-scale magnetism. It provides powerful tools to study equilibrium and non-equilibrium magnetic phenomena. In particular, it allows estimation of dynamical structure factor intensities, S(q,w), to support quantitative modeling of experimental scattering data (Sunny Contributors).” |
– |
Julia |
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Phonopy |
“Phono3py is another open source package for phonon-phonon interaction and lattice thermal conductivity calculations (Phono3py Contributors).” |
– |
– |
Python |
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GSAS-II |
“GSAS-II is used to analyze all types of x-ray and neutron diffraction data, including single-crystal, powder, constant-wavelength, pink-beam and time-of-flight, lab, synchrotron, spallation and reactor sources, including Rietveld analysis (GSAS-II Contributors).” |
– |
Python |
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Spice/Graffiti |
“SPICE is a LabVIEW based program designed for control of neutron scattering instruments. Currently, SPICE is being used on the HB1 and HB3 triple-axis spectrometers at the High Flux Isotope Reactor at Oak Ridge National Laboratory (Spice Contributors).” |
– |
LabView, Matlab |
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Multiphonon |
“Powder spectra measured by inelastic neutron spectrometers provide information such as phonon density of states (DOS), a fundamental property of a solid. The measured spectra, however, are two-dimensional in axes of Q (momentum transfer) and E (energy transfer). This code converts a S(Q,E) INS spectrum to DOS (Multiphonon Contributors).” |
– |
– |
Python |