Multigrain crystallography

Henning Osholm Sørensen; Søren Schmidt; Jonathan P. Wright; Gavin B. M. Vaughan; Simone Techert; Elspeth F.  Garman; Jette Oddershede; Jav  Davaasambu; Karthik S. Paithankar; Carsten Gundlach; Henning Friis Poulsen

doi:10.1524/zkri.2012.1438

Multigrain crystallography

Henning Osholm Sørensen, Søren Schmidt, Jonathan P. Wright, Gavin B. M. Vaughan, Simone Techert, Elspeth F. Garman, Jette Oddershede, Jav Davaasambu, Karthik S. Paithankar, Carsten Gundlach, Henning Friis Poulsen

Department of Chemistry

83 Citations (Scopus)

Abstract

We summarize exploratory work on multigrain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated sample with up to several hundred grains in transmission geometry on a rotary table and a 2D detector. Novel algorithms are presented for indexing, integration and filtering with emphasis on handling the complications of spot overlap and the need for on-line analysis. The structure solution and refinement steps are performed by conventional single crystal programs. Simulations are used to verify the algorithms and to probe the overall limitations of the methodology in terms of number of grains, size of unit cell and direct space resolution. First experimental results in the fields of chemistry, structural biology and time-resolved studies in photochemistry are presented. As an outlook, the concept of TotalCrystallography is introduced, defined as the simultaneous characterization of the 3D atomic, and 3D grain-scale structure of polycrystalline specimens with phases of unknown composition and structure.

Original language	English
Journal	Zeitschrift für Kristallographie - Crystalline Materials
Volume	227
Pages (from-to)	63-78
Number of pages	16
ISSN	2194-4946
DOIs	https://doi.org/10.1524/zkri.2012.1438
Publication status	Published - Jan 2012

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10.1524/zkri.2012.1438

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title = "Multigrain crystallography",

abstract = "We summarize exploratory work on multigrain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated sample with up to several hundred grains in transmission geometry on a rotary table and a 2D detector. Novel algorithms are presented for indexing, integration and filtering with emphasis on handling the complications of spot overlap and the need for on-line analysis. The structure solution and refinement steps are performed by conventional single crystal programs. Simulations are used to verify the algorithms and to probe the overall limitations of the methodology in terms of number of grains, size of unit cell and direct space resolution. First experimental results in the fields of chemistry, structural biology and time-resolved studies in photochemistry are presented. As an outlook, the concept of TotalCrystallography is introduced, defined as the simultaneous characterization of the 3D atomic, and 3D grain-scale structure of polycrystalline specimens with phases of unknown composition and structure.",

author = "S{\o}rensen, {Henning Osholm} and S{\o}ren Schmidt and Wright, {Jonathan P.} and Vaughan, {Gavin B. M.} and Simone Techert and Garman, {Elspeth F.} and Jette Oddershede and Jav Davaasambu and Paithankar, {Karthik S.} and Carsten Gundlach and Poulsen, {Henning Friis}",

year = "2012",

month = jan,

doi = "10.1524/zkri.2012.1438",

language = "English",

volume = "227",

pages = "63--78",

journal = "Zeitschfrift fur Kristallographie",

issn = "2194-4946",

publisher = "Oldenbourg Wissenschaftsverlag GmbH",

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TY - JOUR

T1 - Multigrain crystallography

AU - Sørensen, Henning Osholm

AU - Schmidt, Søren

AU - Wright, Jonathan P.

AU - Vaughan, Gavin B. M.

AU - Techert, Simone

AU - Garman, Elspeth F.

AU - Oddershede, Jette

AU - Davaasambu, Jav

AU - Paithankar, Karthik S.

AU - Gundlach, Carsten

AU - Poulsen, Henning Friis

PY - 2012/1

Y1 - 2012/1

N2 - We summarize exploratory work on multigrain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated sample with up to several hundred grains in transmission geometry on a rotary table and a 2D detector. Novel algorithms are presented for indexing, integration and filtering with emphasis on handling the complications of spot overlap and the need for on-line analysis. The structure solution and refinement steps are performed by conventional single crystal programs. Simulations are used to verify the algorithms and to probe the overall limitations of the methodology in terms of number of grains, size of unit cell and direct space resolution. First experimental results in the fields of chemistry, structural biology and time-resolved studies in photochemistry are presented. As an outlook, the concept of TotalCrystallography is introduced, defined as the simultaneous characterization of the 3D atomic, and 3D grain-scale structure of polycrystalline specimens with phases of unknown composition and structure.

AB - We summarize exploratory work on multigrain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated sample with up to several hundred grains in transmission geometry on a rotary table and a 2D detector. Novel algorithms are presented for indexing, integration and filtering with emphasis on handling the complications of spot overlap and the need for on-line analysis. The structure solution and refinement steps are performed by conventional single crystal programs. Simulations are used to verify the algorithms and to probe the overall limitations of the methodology in terms of number of grains, size of unit cell and direct space resolution. First experimental results in the fields of chemistry, structural biology and time-resolved studies in photochemistry are presented. As an outlook, the concept of TotalCrystallography is introduced, defined as the simultaneous characterization of the 3D atomic, and 3D grain-scale structure of polycrystalline specimens with phases of unknown composition and structure.

U2 - 10.1524/zkri.2012.1438

DO - 10.1524/zkri.2012.1438

M3 - Journal article

SN - 2194-4946

VL - 227

SP - 63

EP - 78

JO - Zeitschfrift fur Kristallographie

JF - Zeitschfrift fur Kristallographie

ER -

Multigrain crystallography

Abstract

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