201 research outputs found
Continuous Diffraction of Molecules and Disordered Molecular Crystals
The diffraction pattern of a single non-periodic compact object, such as a
molecule, is continuous and is proportional to the square modulus of the
Fourier transform of that object. When arrayed in a crystal, the coherent sum
of the continuous diffracted wave-fields from all objects gives rise to strong
Bragg peaks that modulate the single-object transform. Wilson statistics
describe the distribution of continuous diffraction intensities to the same
extent that they apply to Bragg diffraction. The continuous diffraction
obtained from translationally-disordered molecular crystals consists of the
incoherent sum of the wave-fields from the individual rigid units (such as
molecules) in the crystal, which is proportional to the incoherent sum of the
diffraction from the rigid units in each of their crystallographic
orientations. This sum over orientations modifies the statistics in a similar
way that crystal twinning modifies the distribution of Bragg intensities. These
statistics are applied to determine parameters of continuous diffraction such
as its scaling, the beam coherence, and the number of independent wave-fields
or object orientations contributing. Continuous diffraction is generally much
weaker than Bragg diffraction and may be accompanied by a background that far
exceeds the strength of the signal. Instead of just relying upon the smallest
measured intensities to guide the subtraction of the background it is shown how
all measured values can be utilised to estimate the background, noise, and
signal, by employing a modified "noisy Wilson" distribution that explicitly
includes the background. Parameters relating to the background and signal
quantities can be estimated from the moments of the measured intensities. The
analysis method is demonstrated on previously-published continuous diffraction
data measured from imperfect crystals of photosystem II.Comment: 34 pages, 11 figures, 2 appendice
Progress and Poverty—1965 Version
The first hard X-ray laser, the Linac Coherent Light Source (LCLS), produces 120 shots per second. Particles injected into the X-ray beam are hit randomly and in unknown orientations by the extremely intense X-ray pulses, where the femtosecond-duration X-ray pulses diffract from the sample before the particle structure is significantly changed even though the sample is ultimately destroyed by the deposited X-ray energy. Single particle X-ray diffraction experiments generate data at the FEL repetition rate, resulting in more than 400,000 detector readouts in an hour, the data stream during an experiment contains blank frames mixed with hits on single particles, clusters and contaminants. The diffraction signal is generally weak and it is superimposed on a low but continually fluctuating background signal, originating from photon noise in the beam line and electronic noise from the detector. Meanwhile, explosion of the sample creates fragments with a characteristic signature. Here, we describe methods based on rapid image analysis combined with ion Time-of-Flight (ToF) spectroscopy of the fragments to achieve an efficient, automated and unsupervised sorting of diffraction data. The studies described here form a basis for the development of real-time frame rejection methods, e. g. for the European XFEL, which is expected to produce 100 million pulses per hour. (C)2014 Optical Society of Americ
Strongly aligned gas-phase molecules at Free-Electron Lasers
We demonstrate a novel experimental implementation to strongly align
molecules at full repetition rates of free-electron lasers. We utilized the
available in-house laser system at the coherent x-ray imaging beamline at the
Linac Coherent Light Source. Chirped laser pulses, i. e., the direct output
from the regenerative amplifier of the Ti:Sa chirped pulse amplification laser
system, were used to strongly align 2,5-diiodothiophene molecules in a
molecular beam. The alignment laser pulses had pulse energies of a few mJ and a
pulse duration of 94 ps. A degree of alignment of
\left = 0.85 was measured, limited by the
intrinsic temperature of the molecular beam rather than by the available laser
system. With the general availability of synchronized chirped-pulse-amplified
near-infrared laser systems at short-wavelength laser facilities, our approach
allows for the universal preparation of molecules tightly fixed in space for
experiments with x-ray pulses.Comment: 10 pages, 5 figure
Femtosecond x-ray diffraction from an aerosolized beam of protein nanocrystals
We demonstrate near-atomic-resolution Bragg diffraction from aerosolized
single granulovirus crystals using an x-ray free-electron laser. The form of
the aerosol injector is nearly identical to conventional liquid-microjet
nozzles, but the x-ray-scattering background is reduced by several orders of
magnitude by the use of helium carrier gas rather than liquid. This approach
provides a route to study the weak diffuse or lattice-transform signal arising
from small crystals. The high speed of the particles is particularly well
suited to upcoming MHz-repetition-rate x-ray free-electron lasers
High-resolution ab initio three-dimensional X-ray diffraction microscopy
Coherent X-ray diffraction microscopy is a method of imaging non-periodic
isolated objects at resolutions only limited, in principle, by the largest
scattering angles recorded. We demonstrate X-ray diffraction imaging with high
resolution in all three dimensions, as determined by a quantitative analysis of
the reconstructed volume images. These images are retrieved from the 3D
diffraction data using no a priori knowledge about the shape or composition of
the object, which has never before been demonstrated on a non-periodic object.
We also construct 2D images of thick objects with infinite depth of focus
(without loss of transverse spatial resolution). These methods can be used to
image biological and materials science samples at high resolution using X-ray
undulator radiation, and establishes the techniques to be used in
atomic-resolution ultrafast imaging at X-ray free-electron laser sources.Comment: 22 pages, 11 figures, submitte
3rd Helmholtz Open Science Forum „Helmholtz in the German National Research Data Infrastructure (NFDI)“
To promote dialogue on the National Research Data Infrastructure (NFDI) in the Helmholtz Association, the Helmholtz Open Science Office hosted two digital Forums in May and December 2021. The office has organized a third Forum on the topic on June 22, 2023. The objective of this event was to offer insights into the NFDI activities within the Helmholtz Association, presented from the internal perspectives of the Centers. Multiple Helmholtz Centers shared their experiences, fostering an interactive environment for questions and discussions. Furthermore, there were contributions highlighting the Base4NFDI basic service consortium
Quantum Imaging with Incoherently Scattered Light from a Free-Electron Laser
The advent of accelerator-driven free-electron lasers (FEL) has opened new
avenues for high-resolution structure determination via diffraction methods
that go far beyond conventional x-ray crystallography methods. These techniques
rely on coherent scattering processes that require the maintenance of
first-order coherence of the radiation field throughout the imaging procedure.
Here we show that higher-order degrees of coherence, displayed in the intensity
correlations of incoherently scattered x-rays from an FEL, can be used to image
two-dimensional objects with a spatial resolution close to or even below the
Abbe limit. This constitutes a new approach towards structure determination
based on incoherent processes, including Compton scattering, fluorescence
emission or wavefront distortions, generally considered detrimental for imaging
applications. Our method is an extension of the landmark intensity correlation
measurements of Hanbury Brown and Twiss to higher than second-order paving the
way towards determination of structure and dynamics of matter in regimes where
coherent imaging methods have intrinsic limitations
Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source
Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a wellcharacterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 mu m diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 angstrom ngstrom were recorded. The diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB) as a resource for algorithm development, the contents of which are described here.11Ysciescopu
X-ray diffractive imaging of controlled gas-phase molecules: Toward imaging of dynamics in the molecular frame
We report experimental results on the diffractive imaging of
three-dimensionally aligned 2,5-diiodothiophene molecules. The molecules were
aligned by chirped near-infrared laser pulses, and their structure was probed
at a photon energy of 9.5 keV () provided by the
Linac Coherent Light Source. Diffracted photons were recorded on the CSPAD
detector and a two-dimensional diffraction pattern of the equilibrium structure
of 2,5-diiodothiophene was recorded. The retrieved distance between the two
iodine atoms agrees with the quantum-chemically calculated molecular structure
to within 5 %. The experimental approach allows for the imaging of intrinsic
molecular dynamics in the molecular frame, albeit this requires more
experimental data which should be readily available at upcoming
high-repetition-rate facilities
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