Spectroscopy - Chemical Spectroscopy Group
Overview
The subject matter for the Chemical Spectroscopy Group is vibrational or diffusive dynamics, which often attracts scientists with a biology or chemistry background. However, technically, what the two instruments (VISION & BASIS) measure are very different, and consequently the data analysis workflows are also different.
Data Reduction Process
At BASIS, most users are assisted by the instrument scientists to reduce the data. There are existing algorithms in Mantid and experienced users can easily reduce the data by themselves. At VISION, all data is reduced automatically. These are python scripts that are view for anyone to inspect at analysis.sns.gov. Some of the post-reduction operations include merging the data that is saved hour by hour and smoothing. For the NSE instrument (part of the SANS & Spin Echo Group), which is a very different technique than all the other instruments, the reduction software that is used is DrSpine.
At VISION, all data is reduced automatically. These are python scripts that are view for anyone to inspect at analysis.sns.gov. Some of the post-reduction operations include merging the data that is saved hour by hour and smoothing.
For the NSE instrument (part of the SANS & Spin Echo Group), which is a very different technique than all the other instruments, the reduction software that is used is DrSpine.
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
There are lots of software packages that can be used, it is ultimately the user’s choice. The data is usually a 1-dimensional spectrum. Oclimax is one example of software that is being used. Some of the main functions include analyzing lattice dynamics, phonon calculations.
Software |
Description |
Documentation |
User Guide |
Source Code |
Paper |
Coding Language/ Technologies |
|---|---|---|---|---|---|---|
Oclimax |
“A program for the calculation of inelastic nuclear scattering (Cheng, 2018).” |
– |
Python |
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JScatter |
“Jscatter is a python package that provides useful models for neutron and X-ray scattering form factors, structure factors, and dynamic models (quasi elastic neutron scattering) and other topics (JScatter Contributors).” |
– |
Python |