Software for data evaluation

On this page you can find a short description and links to software used to evaluate µSR data:
  • Data formats
  • Data analysis
  • Simulation
  • General software resources

Data formats

» NeXus: Neutron and X-ray data format

Despite having been originated by the Neutron and X-ray communities, the flexibility of the NeXus data format makes it equally suitable for storing data collected during muon experiments. Importantly, it provides the community with an excellent basis for defining a common data exchange format, enabling analysis codes to be shared between the four worldwide muon facilities. Its use also opens up the possibility of sharing software beyond the muon community, immediately giving access to the many tools already in existence for manipulating NeXus and HDF based files.

» HDF

HDF5 is a data model, library, and file format for storing and managing data. It supports an unlimited variety of datatypes, and is designed for flexible and efficient I/O and for high volume and complex data. HDF5 is portable and is extensible, allowing applications to evolve in their use of HDF5. The HDF5 Technology suite includes tools and applications for managing, manipulating, viewing, and analyzing data in the HDF5 format.

» bin

The data files produced by the PSI Bulk-μSR time-differential data acquisition programme are saved to a portable binary format (with extension .bin and 512 bytes/records and IEEE real-data format).

» MUD

The Muon Universal data (MUD) format used at TRIUMF is an efficent framework for storing and retrieving muSR data.

Data analysis and visualisation

» Mantid

Mantid is a package for data analysis and presentation, being developed on behalf of a number of large muon and neutron facilities. It includes the ability to read in the raw data files from the muon and neutron instruments and store such data internally in Workspaces. It allows data processing operations to be scripted, and users can add extra functions (known as Algorithms) written either in C++ or Python. Data can be plotted in a variety of 1D, 2D or 3D forms.

» Wimda

WiMDA is used to analyse and display the data collected from µSR experiments. As a Windows-based application, WiMDA is designed to be convenient and easy to use on the most universally available computing platform. The program enables an experimenter to work with their data both during and after their experiment, to view the data, to fit the data to a standard and user programmed models, to plot fit parameters, and, if required, to perform frequency spectrum analysis.

» MuSRFIT

The MUSRFIT programme was developed by Andreas Suter of PSI. It is a very versatile fitting software tool for analyzing time-differential μSR data. It is implemented in C++/ROOT and uses the MINUIT2 libraries developed at CERN for fitting data. User functions can also be defined. In addition simple Qt graphic user interfaces (musredit (Qt ≥ 4.6) / musrgui (Qt ≥ 3.3)) are available.

Webpage of interest: https://www.psi.ch/en/lmu/software-and-data-storage

» μView

muView is used primarily to view .db files and MUD histograms (.msr files) from TRIUMF μSR experiments.

Simulation

» Quantum

Quantum is a program for simulating the interaction between a series of spins, such as a muon and its neighboring electrons and nuclei, using the density matrix method. It includes dipolar, hyperfine and quadrupole interactions, external magnetic fields (static or RF) and fluctuations. Either single crystals with a defined orientation, or powder averages can be simulated. At present it is a stand-alone program, with the ability to read and write data files in ASCII format.
For further information contact james.lord@stfc.ac.uk

» MuFinder

MuFinder is a graphical user interface (GUI)-based program that allows users to calculate muon stopping sites using density functional theory (DFT) and the structural relaxation approach. It supports calculations using the plane-wave basis-set electronic structure code CASTEP and facilitates running these calculations either locally or remotely on a high-performance computing (HPC) cluster. Tools are provided to analyse the results of these calculations. MuFinder also allows the calculation of the dipolar magnetic field at the muon site by providing an interface to the MuESR Python library.
For further information contact benjamin.m.huddart@durham.ac.uk

» Pymuon-suite and MuDirac

Pymuon-suite and MuDirac is a collection of scripts and utilities for muon spectroscopy. Pymuon-suite can be used to estimate the muon stopping site and the quantum effects associated to the muon.
muDirac is a muonic atom Dirac equation solver that can be used to interpret results from negative muon experiments.
For further information contact Leandro Liborio (leandro.liborio@stfc.ac.uk ) and Simone Sturniolo (simone.sturniolo@stfc.ac.uk).

» CalcALC

CalcALC is an integrated application using GAUSSIAN for calculations on single molecules, focusing on ALC and QLCR spectroscopy. The package also reads in the output from CASTEP calculations of muon sites in crystals.
For further information contact Francis Pratt (francis.pratt@stfc.ac.uk)

» Muesr

MuESR (Magnetic structure and muon Embedding Site Refinement) is a tool to identify muon sites and analyse local fields for a given magnetic structure quickly and effectively.

» musrSim

The program musrSim is a relatively general program that can be used to simulate the response of a µSR instruments and their detectors to muons and their decay particles (electrons, positrons and gammas), optionally including “optical photons”. Even though ‘musrSim’ is tailored to the needs of the µSR technique, it has been used also in the studies of beam-line elements like spin rotators, as well as in the detector development studies without any muons involved.

» Publications and Background Material

Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
Ifeanyi John Onuorah, Pietro Bonfà, Roberto De Renzi, Lorenzo Monacelli, Francesco Mauri, Matteo Calandra, and Ion Errea
Phys. Rev. Mat. 3 073804 19 July 2019

Introduction and a Quick Look at MUESR, the Magnetic Structure and mUon Embedding Site Refinement Suite
P. Bonfà, I.J. Onuorah, R. De Renzi
JPS Conf. Proc. 21, 011052 25 June 2018

Muon contact hyperfine field in metals: A DFT calculation
J. Onuorah, P. Bonfà, and R. De Renzi
Phys. Rev. B 97, 174414 15 May 2018

» Site calculation meetings

September 2020 RAL
June 2017 Sapporo
November 2016 RAL
May 2015 Hinckley Island Hotel
June 2014 Grindelwald
March 2014 RAL
April 2012 RAL

General software resources

» Geant

Geant4 is a toolkit for the simulation of the passage of particles through matter. Its areas of application include high energy, nuclear and accelerator physics, as well as studies in medical and space science.

» ROOT

The ROOT system is used at PSI and provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data in a very efficient way.

» HDFView

HDFView is a visual tool for browsing and editing HDF4 and HDF5 files. You can view a file hierarchy in a tree structure, create new file, add or delete groups and datasets view and modify the content of a dataset and, delete and modify attributes replace I/O and GUI components such as table view, image view and metadata view.

» SRIM

SRIM is a general tool for the calculation of ion ranges in matter and hence useful for the investigation muon stopping profiles in materials.