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Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction.

ABSTRACT: A simple yet efficient instrument-model refinement method for X-ray diffraction data is presented and discussed. The method is based on least-squares minimization of differences between respective normalized (i.e. unit length) reciprocal vectors computed for adjacent frames. The approach was primarily designed to work with synchrotron X-ray Laue diffraction data collected for small-molecule single-crystal samples. The method has been shown to work well on both simulated and experimental data. Tests performed on simulated data sets for small-molecule and protein crystals confirmed the validity of the proposed instrument-model refinement approach. Finally, examination of data sets collected at both BioCARS 14-ID-B (Advanced Photon Source) and ID09 (European Synchrotron Radiation Facility) beamlines indicated that the approach is capable of retrieving goniometer parameters (e.g. detector distance or primary X-ray beam centre) reliably, even when their initial estimates are rather inaccurate.

SUBMITTER: Kaminski R

PROVIDER: S-EPMC7534537 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction.

Kamiński Radosław R Szarejko Dariusz D Pedersen Martin N MN Hatcher Lauren E LE Łaski Piotr P Raithby Paul R PR Wulff Michael M Jarzembska Katarzyna N KN

Journal of applied crystallography 20200929 Pt 5

A simple yet efficient instrument-model refinement method for X-ray diffraction data is presented and discussed. The method is based on least-squares minimization of differences between respective normalized (<i>i.e.</i> unit length) reciprocal vectors computed for adjacent frames. The approach was primarily designed to work with synchrotron X-ray Laue diffraction data collected for small-molecule single-crystal samples. The method has been shown to work well on both simulated and experimental d ...[more]

PMID: 33122973

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Project description:A conceptual design for a handheld X-ray diffraction (HHXRD) instrument is proposed. Central to the design is the application of energy-dispersive XRD (EDXRD) in a back-reflection geometry. This technique brings unique advantages which enable a handheld instrument format, most notably, insensitivity to sample morphology and to the precise sample position relative to the instrument. For fine-grained samples, including many geological specimens and the majority of common alloys, these characteristics negate sample preparation requirements. A prototype HHXRD device has been developed by minor modification of a handheld X-ray fluorescence instrument, and the performance of the prototype has been tested with samples relevant to mining/quarrying and with an extensive range of metal samples. It is shown, for example, that the mineralogical composition of iron-ore samples can be approximately quantified. In metals analysis, identification and quantification of the major phases have been demonstrated, along with extraction of lattice parameters. Texture analysis is also possible and a simple example for a phosphor bronze sample is presented. Instrument formats other than handheld are possible and online process control in metals production is a promising area. The prototype instrument requires extended measurement times but it is argued that a purpose-designed instrument can achieve data-acquisition times below one minute. HHXRD based on back-reflection EDXRD is limited by the low resolution of diffraction peaks and interference by overlapping fluorescence peaks and, for these reasons, cannot serve as a general-purpose XRD tool. However, the advantages of in situ, nondestructive and rapid measurement, tolerance of irregular surfaces, and no sample preparation requirement in many cases are potentially transformative. For targeted applications in which the analysis meets commercially relevant performance criteria, HHXRD could become the method of choice through sheer speed and convenience.

Dataset Information

Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction.

Publications

Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction.

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