Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space

Arthur J. Schultz; Mads Ry Vogel Jørgensen; Xiaoping Wang; Ruth L. Mikkelson; Dennis J. Mikkelson; Vickie E. Lynch; Peter F. Peterson; Mark L. Green; Christina M. Hoffmann

doi:10.1107/S1600576714006372

Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space

Arthur J. Schultz, Mads Ry Vogel Jørgensen, Xiaoping Wang, Ruth L. Mikkelson, Dennis J. Mikkelson, Vickie E. Lynch, Peter F. Peterson, Mark L. Green, Christina M. Hoffmann

Research output: Contribution to journal › Article › peer-review

83 Scopus citations

Abstract

The intensity of single-crystal Bragg peaks obtained by mapping neutron time-of-flight event data into reciprocal space and integrating in various ways is compared. These methods include spherical integration with a fixed radius, ellipsoid fitting and integration of the peak intensity, and one-dimensional peak profile fitting. In comparison to intensities obtained by integrating in real detector histogram space, the data integrated in reciprocal space result in better agreement factors and more accurate atomic parameters. Furthermore, structure refinement using integrated intensities from one-dimensional profile fitting is demonstrated to be more accurate than simple peak-minus-background integration.

Original language	English
Pages (from-to)	915-921
Number of pages	7
Journal	Journal of Applied Crystallography
Volume	47
Issue number	3
DOIs	https://doi.org/10.1107/S1600576714006372
State	Published - Jun 2014

Keywords

neutron time-of-flight Laue diffraction
peak integration
single-crystal time-of-flight neutron diffraction

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title = "Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space",

abstract = "The intensity of single-crystal Bragg peaks obtained by mapping neutron time-of-flight event data into reciprocal space and integrating in various ways is compared. These methods include spherical integration with a fixed radius, ellipsoid fitting and integration of the peak intensity, and one-dimensional peak profile fitting. In comparison to intensities obtained by integrating in real detector histogram space, the data integrated in reciprocal space result in better agreement factors and more accurate atomic parameters. Furthermore, structure refinement using integrated intensities from one-dimensional profile fitting is demonstrated to be more accurate than simple peak-minus-background integration.",

keywords = "neutron time-of-flight Laue diffraction, peak integration, single-crystal time-of-flight neutron diffraction",

author = "Schultz, {Arthur J.} and J{\o}rgensen, {Mads Ry Vogel} and Xiaoping Wang and Mikkelson, {Ruth L.} and Mikkelson, {Dennis J.} and Lynch, {Vickie E.} and Peterson, {Peter F.} and Green, {Mark L.} and Hoffmann, {Christina M.}",

year = "2014",

month = jun,

doi = "10.1107/S1600576714006372",

language = "English",

volume = "47",

pages = "915--921",

journal = "Journal of Applied Crystallography",

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publisher = "International Union of Crystallography",

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TY - JOUR

T1 - Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space

AU - Schultz, Arthur J.

AU - Jørgensen, Mads Ry Vogel

AU - Wang, Xiaoping

AU - Mikkelson, Ruth L.

AU - Mikkelson, Dennis J.

AU - Lynch, Vickie E.

AU - Peterson, Peter F.

AU - Green, Mark L.

AU - Hoffmann, Christina M.

PY - 2014/6

Y1 - 2014/6

N2 - The intensity of single-crystal Bragg peaks obtained by mapping neutron time-of-flight event data into reciprocal space and integrating in various ways is compared. These methods include spherical integration with a fixed radius, ellipsoid fitting and integration of the peak intensity, and one-dimensional peak profile fitting. In comparison to intensities obtained by integrating in real detector histogram space, the data integrated in reciprocal space result in better agreement factors and more accurate atomic parameters. Furthermore, structure refinement using integrated intensities from one-dimensional profile fitting is demonstrated to be more accurate than simple peak-minus-background integration.

AB - The intensity of single-crystal Bragg peaks obtained by mapping neutron time-of-flight event data into reciprocal space and integrating in various ways is compared. These methods include spherical integration with a fixed radius, ellipsoid fitting and integration of the peak intensity, and one-dimensional peak profile fitting. In comparison to intensities obtained by integrating in real detector histogram space, the data integrated in reciprocal space result in better agreement factors and more accurate atomic parameters. Furthermore, structure refinement using integrated intensities from one-dimensional profile fitting is demonstrated to be more accurate than simple peak-minus-background integration.

KW - neutron time-of-flight Laue diffraction

KW - peak integration

KW - single-crystal time-of-flight neutron diffraction

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U2 - 10.1107/S1600576714006372

DO - 10.1107/S1600576714006372

M3 - Article

AN - SCOPUS:84901841956

SN - 0021-8898

VL - 47

SP - 915

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JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 3

ER -

Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space

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Keywords

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