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  • Kikuchi patterns
  • lattice parameters
  • serial crystallography
  • International Union of Crystallography  (5)
  • MDPI - Multidisciplinary Digital Publishing Institute  (1)
  • American Chemical Society
  • American Physical Society
  • Wiley
  • Englisch  (6)
  • 2020-2024  (6)
  • 1980-1984
  • 1965-1969
  • 1950-1954
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  • Englisch  (6)
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  • 2020-2024  (6)
  • 1980-1984
  • 1965-1969
  • 1950-1954
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  • 1
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publikationsdatum: 2024-04-11
    Beschreibung: This book entitled “Protein Crystallization under the Presence of an Electric Field” covers recent trends and original contributions on the use of electric fields (internal and external) for applications for nucleation control and the effect on the kinetics of crystallization processes. This book also includes basic strategies for growing crystals of biological macromolecules for characterization via X-ray and neutron diffraction as well as using modern X-ray-free electron-lasers. There are six main topics covered on this book, including recent insights into the crystallization process from nucleation and growth peculiarities, when using different kinds of electric fields; the effect of external electric fields on the kinetics of the dislocation-free growth of model proteins; the use of very strong external electric fields for the crystallization of a model protein glucose isomerase; and the use of alternant electric fields using different kinds of pulses and their combination with strong magnetic fields. There are also contributions related to applications in developing electron-transfer devices as well as graphene-based platforms for electrocrystallization and in situ X-ray diffraction characterization.
    Schlagwort(e): TA1-2040 ; TK1-9971 ; T1-995 ; porous silicon ; silanes ; microbatch method ; growth kinetics ; impact of electric fields on the protein crystallization ; cytochrome C nucleation and crystallization ; protein infiltration ; I–V characteristics ; electric fields ; number density ; protein crystallization ; protein crystals ; electron-transfer biomolecular devices ; external DC electric field ; classical and two-step nucleation mechanisms ; macromolecular crystallography ; in situ diffraction ; external and internal electric fields ; size and quality of protein crystals ; lysozyme ; magnetic fields ; electrical properties ; gel-growth ; crystal growth in solution ; electric field ; pulse-wave ; crystal quality ; crystallization ; serial crystallography ; microfluidics ; electrocrystallization ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology
    Sprache: Englisch
    Format: image/jpeg
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Publikationsdatum: 2024-02-14
    Beschreibung: X‐ray crystallography has witnessed a massive development over the past decade, driven by large increases in the intensity and brightness of X‐ray sources and enabled by employing high‐frame‐rate X‐ray detectors. The analysis of large data sets is done via automatic algorithms that are vulnerable to imperfections in the detector and noise inherent with the detection process. By improving the model of the behaviour of the detector, data can be analysed more reliably and data storage costs can be significantly reduced. One major requirement is a software mask that identifies defective pixels in diffraction frames. This paper introduces a methodology and program based upon concepts of machine learning, called robust mask maker (RMM), for the generation of bad‐pixel masks for large‐area X‐ray pixel detectors based on modern robust statistics. It is proposed to discriminate normally behaving pixels from abnormal pixels by analysing routine measurements made with and without X‐ray illumination. Analysis software typically uses a Bragg peak finder to detect Bragg peaks and an indexing method to detect crystal lattices among those peaks. Without proper masking of the bad pixels, peak finding methods often confuse the abnormal values of bad pixels in a pattern with true Bragg peaks and flag such patterns as useful regardless, leading to storage of enormous uninformative data sets. Also, it is computationally very expensive for indexing methods to search for crystal lattices among false peaks and the solution may be biased. This paper shows how RMM vastly improves peak finders and prevents them from labelling bad pixels as Bragg peaks, by demonstrating its effectiveness on several serial crystallography data sets.
    Beschreibung: Attention is focused on perhaps the biggest bottleneck in data analysis for serial crystallography at X‐ray free‐electron lasers, which has not received serious enough examination to date. An effective and reliable way is presented to identify anomalies in detectors, using machine learning and recently developed mathematical methods in the field referred to as `robust statistics'. image
    Schlagwort(e): ddc:548 ; bad‐pixel masks ; robust mask maker ; machine learning ; robust statistics ; serial crystallography
    Sprache: Englisch
    Materialart: doc-type:article
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Publikationsdatum: 2023-07-21
    Beschreibung: A band width determination using the first derivative of the band profile systematically underestimates the true Bragg angle. Corrections are proposed to compensate for the resulting offset Δa/a of the mean lattice parameters derived from as many Kikuchi band widths as possible. For dynamically simulated Kikuchi patterns, Δa/a can reach up to 8% for phases with a high mean atomic number Z, whereas for much more common low‐Z materials the offset decreases linearly. A predicted offset Δa/a = f(Z) is therefore proposed, which also includes the unit‐cell volume and thus takes into account the packing density of the scatterers in the material. Since Z is not always available for unknown phases, its substitution by Zmax, i.e. the atomic number of the heaviest element in the compound, is still acceptable for an approximate correction. For simulated Kikuchi patterns the offset‐corrected lattice parameter deviation is Δa/a 〈 1.5%. The lattice parameter ratios, and the angles α, β and γ between the basis vectors, are not affected at all.
    Beschreibung: Automatically determined band widths in simulated backscatter Kikuchi patterns exhibit differences from the double Bragg angles that correlate with the scatterer density. Corrections are proposed to compensate for this.
    Schlagwort(e): ddc:548 ; mean atomic number ; Kikuchi patterns ; lattice parameters ; automated Bragg angle determination ; lattice parameter determination ; dynamical theory of electron diffraction ; electron backscatter diffraction ; Funk transform
    Sprache: Englisch
    Materialart: doc-type:article
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    Publikationsdatum: 2023-07-20
    Beschreibung: A pseudosymmetric description of the crystal lattice derived from a single wide‐angle Kikuchi pattern can have several causes. The small size (〈15%) of the sector covered by an electron backscatter diffraction pattern, the limited precision of the projection centre position and the Kikuchi band definition are crucial. Inherent pseudosymmetries of the crystal lattice and/or structure also pose a challenge in the analysis of Kikuchi patterns. To eliminate experimental errors as much as possible, simulated Kikuchi patterns of 350 phases have been analysed using the software CALM [Nolze et al. (2021). J. Appl. Cryst.54, 1012–1022] in order to estimate the frequency of and reasons for pseudosymmetric crystal lattice descriptions. Misinterpretations occur in particular when the atomic scattering factors of non‐equivalent positions are too similar and reciprocal‐lattice points are systematically missing. As an example, a pseudosymmetry prediction depending on the elements involved is discussed for binary AB compounds with B1 and B2 structure types. However, since this is impossible for more complicated phases, this approach cannot be directly applied to compounds of arbitrary composition and structure.
    Beschreibung: Distinguishing between actual and apparent pseudosymmetry in electron backscatter diffraction patterns is nearly impossible, even for simulated patterns. However, the resulting lattice is always a superlattice as long as the signal is not a superposition of multiple patterns.
    Schlagwort(e): ddc:548 ; Bravais lattices ; pseudosymmetry ; lattice point density ; ordered/disordered structures ; lattice distortion ; electron backscatter diffraction ; backscattered Kikuchi diffraction patterns ; lattice parameters ; Funk transform
    Sprache: Englisch
    Materialart: doc-type:article
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Publikationsdatum: 2023-07-19
    Beschreibung: The derivation of a crystal structure and its phase‐specific parameters from a single wide‐angle backscattered Kikuchi diffraction pattern requires reliable extraction of the Bragg angles. By means of the first derivative of the lattice profile, an attempt is made to determine fully automatically and reproducibly the band widths in simulated Kikuchi patterns. Even under such ideal conditions (projection centre, wavelength and lattice plane traces are perfectly known), this leads to a lattice parameter distribution whose mean shows a linear offset that correlates with the mean atomic number Z of the pattern‐forming phase. The consideration of as many Kikuchi bands as possible reduces the errors that typically occur if only a single band is analysed. On the other hand, the width of the resulting distribution is such that higher image resolution of diffraction patterns, employing longer wavelengths to produce wider bands or the use of higher interference orders is less advantageous than commonly assumed.
    Beschreibung: The lattice parameters of more than 350 phases have been determined from simulated backscatter Kikuchi patterns. The deviations correlating with the mean atomic number correspond to those observed previously for experimental electron backscatter diffraction patterns.
    Schlagwort(e): ddc:548 ; Bragg angles ; Kikuchi bands ; Kikuchi patterns ; first derivative ; lattice parameters ; lattice parameter determination ; Bravais lattice type ; electron backscatter diffraction ; Radon transform
    Sprache: Englisch
    Materialart: doc-type:article
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    Publikationsdatum: 2023-07-19
    Beschreibung: Serial crystallography experiments produce massive amounts of experimental data. Yet in spite of these large‐scale data sets, only a small percentage of the data are useful for downstream analysis. Thus, it is essential to differentiate reliably between acceptable data (hits) and unacceptable data (misses). To this end, a novel pipeline is proposed to categorize the data, which extracts features from the images, summarizes these features with the `bag of visual words' method and then classifies the images using machine learning. In addition, a novel study of various feature extractors and machine learning classifiers is presented, with the aim of finding the best feature extractor and machine learning classifier for serial crystallography data. The study reveals that the oriented FAST and rotated BRIEF (ORB) feature extractor with a multilayer perceptron classifier gives the best results. Finally, the ORB feature extractor with multilayer perceptron is evaluated on various data sets including both synthetic and experimental data, demonstrating superior performance compared with other feature extractors and classifiers.
    Beschreibung: A machine learning method for distinguishing good and bad images in serial crystallography is presented. To reduce the computational cost, this uses the oriented FAST and rotated BRIEF feature extraction method from computer vision to detect image features, followed by a multilayer perceptron (neural network) to classify the images.
    Schlagwort(e): ddc:548 ; serial crystallography ; data reduction ; machine learning ; feature extraction
    Sprache: Englisch
    Materialart: doc-type:article
    Standort Signatur Erwartet Verfügbarkeit
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