Efficient data reduction for time-of-flight neutron scattering experiments on single crystals

Savici, Andrei T.; Gigg, Martyn A.; Arnold, Owen; Tolchenov, Roman; Whitfield, Ross E.; Hahn, Steven E.; Zhou, Wenduo; Zaliznyak, Igor A.

doi:10.1107/S1600576722009645

Title: Efficient data reduction for time-of-flight neutron scattering experiments on single crystals

Abstract

Event-mode data collection presents remarkable new opportunities for time-of-flight neutron scattering studies of collective excitations, diffuse scattering from short-range atomic and magnetic structures, and neutron crystallography. In these experiments, large volumes of the reciprocal space are surveyed, often using different wavelengths and counting times. These data then have to be added together, with accurate propagation of the counting errors. This paper presents a statistically correct way of adding and histogramming the data for single-crystal time-of-flight neutron scattering measurements. In order to gain a broader community acceptance, particular attention is given to improving the efficiency of calculations.

Authors:

; Gigg, Martyn A.; Arnold, Owen; Tolchenov, Roman;

;

Publication Date:: Fri Nov 04 00:00:00 EDT 2022

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1896920

Alternate Identifier(s):: OSTI ID: 1901665; OSTI ID: 1907833

Report Number(s):: BNL-223849-2023-JAAM
Journal ID: ISSN 1600-5767; JACGAR; PII: S1600576722009645

Grant/Contract Number:: AC05-00OR22725; SC0012704

Resource Type:: Published Article

Journal Name:: Journal of Applied Crystallography (Online)

Additional Journal Information:: Journal Name: Journal of Applied Crystallography (Online) Journal Volume: 55 Journal Issue: 6; Journal ID: ISSN 1600-5767

Publisher:: International Union of Crystallography (IUCr)

Country of Publication:: Denmark

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; time-of-flight neutron scattering; algorithms; single crystals; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Savici, Andrei T., Gigg, Martyn A., Arnold, Owen, Tolchenov, Roman, Whitfield, Ross E., Hahn, Steven E., Zhou, Wenduo, and Zaliznyak, Igor A. Efficient data reduction for time-of-flight neutron scattering experiments on single crystals.  Denmark: N. p., 2022. 
Web.  doi:10.1107/S1600576722009645.

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                    Savici, Andrei T., Gigg, Martyn A., Arnold, Owen, Tolchenov, Roman, Whitfield, Ross E., Hahn, Steven E., Zhou, Wenduo, & Zaliznyak, Igor A. Efficient data reduction for time-of-flight neutron scattering experiments on single crystals.  Denmark.  https://doi.org/10.1107/S1600576722009645

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                    Savici, Andrei T., Gigg, Martyn A., Arnold, Owen, Tolchenov, Roman, Whitfield, Ross E., Hahn, Steven E., Zhou, Wenduo, and Zaliznyak, Igor A. Fri .  
"Efficient data reduction for time-of-flight neutron scattering experiments on single crystals".  Denmark.  https://doi.org/10.1107/S1600576722009645.

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@article{osti_1896920,

  title        = {Efficient data reduction for time-of-flight neutron scattering experiments on single crystals},

  author       = {Savici, Andrei T. and Gigg, Martyn A. and Arnold, Owen and Tolchenov, Roman and Whitfield, Ross E. and Hahn, Steven E. and Zhou, Wenduo and Zaliznyak, Igor A.},

  abstractNote = {Event-mode data collection presents remarkable new opportunities for time-of-flight neutron scattering studies of collective excitations, diffuse scattering from short-range atomic and magnetic structures, and neutron crystallography. In these experiments, large volumes of the reciprocal space are surveyed, often using different wavelengths and counting times. These data then have to be added together, with accurate propagation of the counting errors. This paper presents a statistically correct way of adding and histogramming the data for single-crystal time-of-flight neutron scattering measurements. In order to gain a broader community acceptance, particular attention is given to improving the efficiency of calculations.},

  doi          = {10.1107/S1600576722009645},

  journal      = {Journal of Applied Crystallography (Online)},

  number       = 6,

  volume       = 55,

  place        = {Denmark},

  year         = {Fri Nov 04 00:00:00 EDT 2022},

  month        = {Fri Nov 04 00:00:00 EDT 2022}

}

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Title: Efficient data reduction for time-of-flight neutron scattering experiments on single crystals

Abstract

Citation Formats

Event-based processing of neutron scattering data journal, December 2015

Mantid—Data analysis and visualization package for neutron scattering and μ SR experiments journal, November 2014

DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data journal, November 2009

MERLIN, a new high count rate spectrometer at ISIS journal, November 2006

Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI journal, March 2018

Forbidden phonon: Dynamical signature of bond symmetry breaking in the iron chalcogenides journal, September 2016

Development Status of Software “Utsusemi” for Chopper Spectrometers at MLF, J-PARC journal, January 2013

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source journal, April 2014

UB matrix implementation for inelastic neutron scattering experiments journal, May 2005

Introduction to the Theory of Thermal Neutron Scattering book, May 2012

SXD – the single-crystal diffractometer at the ISIS spallation neutron source journal, September 2006

Electronic properties of the bulk and surface states of Fe1+yTe1−xSex journal, April 2021

Neutron Scattering with a Triple-Axis Spectrometer book, January 2009

Polarized neutron scattering on HYSPEC: the HYbrid SPECtrometer at SNS journal, June 2017

The Fermi Chopper Spectrometer 4SEASONS at J-PARC journal, January 2011

Upgrade to the MAPS neutron time-of-flight chopper spectrometer journal, March 2019

AMATERAS: A Cold-Neutron Disk Chopper Spectrometer journal, January 2011

Recent progress on HYSPEC, and its polarization analysis capabilities journal, January 2015

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Event-based processing of neutron scattering data at the Spallation Neutron Source journal, May 2018

High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin journal, May 2011

Correlations in Space and Time and Born Approximation Scattering in Systems of Interacting Particles journal, July 1954

Angle calculations for 3- and 4-circle X-ray and neutron diffractometers journal, April 1967

Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction. Corrigendum journal, September 2017

Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction journal, March 2016

Horace : Software for the analysis of data from single crystal spectroscopy experiments at time-of-flight neutron instruments journal, October 2016

Advances in utilizing event based data structures for neutron scattering experiments journal, September 2018

Single Crystal Diffuse Neutron Scattering journal, January 2018

Event-based processing of neutron scattering data
journal, December 2015

Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments
journal, November 2014

DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
journal, November 2009

MERLIN, a new high count rate spectrometer at ISIS
journal, November 2006

Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI
journal, March 2018

Forbidden phonon: Dynamical signature of bond symmetry breaking in the iron chalcogenides
journal, September 2016

Development Status of Software “Utsusemi” for Chopper Spectrometers at MLF, J-PARC
journal, January 2013

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source
journal, April 2014

UB matrix implementation for inelastic neutron scattering experiments
journal, May 2005

Introduction to the Theory of Thermal Neutron Scattering
book, May 2012

SXD – the single-crystal diffractometer at the ISIS spallation neutron source
journal, September 2006

Electronic properties of the bulk and surface states of Fe1+yTe1−xSex
journal, April 2021

Neutron Scattering with a Triple-Axis Spectrometer
book, January 2009

Polarized neutron scattering on HYSPEC: the HYbrid SPECtrometer at SNS
journal, June 2017

The Fermi Chopper Spectrometer 4SEASONS at J-PARC
journal, January 2011

Upgrade to the MAPS neutron time-of-flight chopper spectrometer
journal, March 2019

AMATERAS: A Cold-Neutron Disk Chopper Spectrometer
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Recent progress on HYSPEC, and its polarization analysis capabilities
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journal, July 2005

Event-based processing of neutron scattering data at the Spallation Neutron Source
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journal, May 2011

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journal, July 1954

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journal, April 1967

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