On-demand correction for X-ray response non-uniformity in microstrip detectors by a data-driven approach

Kato, Kenichi; Shigeta, Kazuya

doi:10.1107/s1600577520008929

Cited by 10 publications

(9 citation statements)

References 11 publications

(9 reference statements)

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“…The flat-field parameters provided by the manufacturer failed in correcting XRNU. Recently, a data-driven approach, ReLiEf (response-to-light effector) (Kato et al, 2019;Kato & Shigeta, 2020), was developed to restore the detector system to the original dynamic range. ReLiEf has been successfully applied to a total scattering measurement system, OHGI (overlapped high-grade intelligencer) (Kato et al, 2019), which can cover a 2 range from 3 to 156 with a step of 0.01 at the same time by placing 15 MYTHEN modules without a gap between modules.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Multipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI)

Svane¹,

Tolborg²,

Kato³

et al. 2021

Acta Crystallogr A Found Adv

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Powder X-ray diffraction has some inherent advantages over traditional single-crystal X-ray diffraction in accurately determining electron densities and structural parameters due to the lower requirements for sample crystallinity, simpler corrections and measurement simultaneity. For some simple inorganic materials, it has been shown that these advantages can compensate for disadvantages such as peak overlap and error-prone background subtraction. Although it is challenging to extend powder X-ray diffraction-based electron-density studies to organic materials with significant peak overlap, previous results using a dedicated vacuum diffractometer with a large image-plate camera (AVID) demonstrated that it can be done. However, the vacuum setup with the off-line detector system was found to prohibit a widespread use. Fast microstrip detectors, which have been employed at a number of powder diffraction beamlines, have the potential to facilitate electron-density studies. Nevertheless, no electron-density studies even for materials with slight peak overlap have been performed with microstrip detectors. One of the most critical problems has been a difference in sensitivity between microstrip channels, which substantially defines the dynamic range of a detector. Recently, a robust approach to this problem has been developed and applied to a total scattering measurement system (OHGI) with 15 MYTHEN microstrip modules. In the present study, synchrotron powder X-ray diffraction data obtained with OHGI are evaulated in terms of multipole electron densities and structural parameters (atomic positions and displacement parameters). These results show that, even without a dedicated setup and perfect samples, electron-density modelling can be carried out on high-quality powder X-ray diffraction data. However, it was also found that the required prior information about the sample prohibits widespread use of the method. With the presently obtainable data quality, electron densities of molecular crystals in general are not reliably obtained from powder data, but it is an excellent, possibly superior, alternative to single-crystal measurements for small-unit-cell inorganic solids. If aspherical atomic scattering factors can be obtained from other means (multipole databases, theoretical calculations), then atomic positions (including for hydrogen) and anisotropic atomic displacement parameters (non-hydrogen atoms) of excellent accuracy can be refined from synchrotron powder X-ray diffraction data on organic crystals.

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Section: Introductionmentioning

confidence: 99%

“…Here, we assess the quality of structural parameters and ED modelling based on data collected on the high-resolution OHGI setup of the BL44B2 beamline at SPring-8 (Kato & Tanaka, 2016;Kato et al, 2010Kato et al, , 2019Kato & Shigeta, 2020) on diamond and the organic molecular crystals of urea and xylitol.…”

Section: Introductionmentioning

confidence: 99%

Multipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI)

Svane¹,

Tolborg²,

Kato³

et al. 2021

Acta Crystallogr A Found Adv

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“…Considering the measured intensity of OHGI, the precision and accuracy are significantly influenced by XRNU, as described in Section 1. To correct the data for XRNU, correction factors were obtained with ReLiEf (Kato et al, 2019;Kato & Shigeta, 2020) at the incident wavelength and energy threshold that were identical to those used for sample measurement. To investigate for any systematic intensity errors, total-scattering data obtained using the appropriate XRNU correction factors have been examined in terms of ADPs of Si at 100 and 300 K. The ADPs of Si at these temperatures are established from theory and previously reported experiments.…”

Section: Boxcar Refinements In Direct Spacementioning

confidence: 99%

“…However, the flat-field calibration, which needs a uniform reference intensity, has failed to reduce the level further because it is impossible to produce a completely uniform intensity. Recently, Kato et al (Kato et al, 2019;Kato & Shigeta, 2020) have developed a data-driven approach to the problem without using a uniform intensity, which is referred to as ReLiEf (response-to-light effector). The ReLiEf approach has succeeded in reducing the XRNU noise level in MYTHEN modules down to 0.1%, which is equivalent to a dynamic range of 10 6 .…”

Section: Introductionmentioning

confidence: 99%

Synchrotron total-scattering data applicable to dual-space structural analysis

Beyer

Kato

Iversen

2021

IUCrJ

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Synchrotron powder X-ray diffraction (PXRD) is a well established technique for investigating the atomic arrangement of crystalline materials. At modern beamlines, X-ray scattering data can be collected in a total-scattering setting, which additionally opens up the opportunity for direct-space structural analysis through the atomic pair distribution function (PDF). Modelling of PXRD and PDF data is typically carried out separately, but employing a concurrent structural model to both direct- and reciprocal-space data has the possibility to enhance total-scattering data analysis. However, total-scattering measurements applicable to such dual-space analyses are technically demanding. Recently, the technical demands have been fulfilled by a MYTHEN microstrip detector system (OHGI), which meets the stringent requirements for both techniques with respect to Q range, Q resolution and dynamic range. In the present study, we evaluate the quality of total-scattering data obtained with OHGI by separate direct- and reciprocal-space analysis of Si. Excellent agreement between structural parameters in both spaces is found, demonstrating that the total-scattering data from OHGI can be utilized in dual-space structural analysis e.g. for in situ and operando measurements.

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“…However, this dynamic range is significantly reduced by non-uniformity of the X-ray response. Recently, the dynamic range has been largely restored by a statistical approach to the response correction (Kato & Shigeta, 2020). Svane et al (2021) have used the reported image-plate results for diamond as a benchmark to evaluate the data from the MYTHEN detector with the new correction.…”

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confidence: 99%