Subscribe: Journal of Synchrotron Radiation
http://journals.iucr.org/s/rss10.xml
Added By: Feedage Forager Feedage Grade A rated
Language: English
Tags:
absorption  beam  edge  electron laser  electron  energy  free electron  free  high  ray scattering  ray  scattering  spectra  time 
Rate this Feed
Rate this feedRate this feedRate this feedRate this feedRate this feed
Rate this feed 1 starRate this feed 2 starRate this feed 3 starRate this feed 4 starRate this feed 5 star

Comments (0)

Feed Details and Statistics Feed Statistics
Preview: Journal of Synchrotron Radiation

Journal of Synchrotron Radiation



Synchrotron radiation research is rapidly expanding with many new sources of radiation being created globally. Synchrotron radiation plays a leading role in pure science and in emerging technologies. The Journal of Synchrotron Radiation provides comprehen



Published: 2018-02-20

 



X-ray position-sensitive duo-lateral diamond detectors at SOLEIL

2018-02-07

The performance of a diamond X-ray beam position monitor is reported. This detector consists of an ionization solid-state chamber based on a thin single-crystal chemical-vapour-deposition diamond with position-sensitive resistive electrodes in a duo-lateral configuration. The detector's linearity, homogeneity and responsivity were studied on beamlines at Synchrotron SOLEIL with various beam sizes, intensities and energies. These measurements demonstrate the large and homogeneous (absorption variation of less than 0.7% over 500 µm × 500 µm) active area of the detector, with linear responses independent of the X-ray beam spatial distribution. Due to the excellent charge collection efficiency (approaching 100%) and intensity sensitivity (0.05%), the detector allows monitoring of the incident beam flux precisely. In addition, the in-beam position resolution was compared with a theoretical analysis providing an estimation of the detector's beam position resolution capability depending on the experimental conditions (X-ray flux, energy and readout acquisition time).



Polarization-independent absorption enhancement in a graphene square array with a cascaded grating structure

2018-02-06

The polarization-independent enhanced absorption effect of graphene in the near-infrared range is investigated. This is achieved by placing a graphene square array on top of a dielectric square array backed by a two-dimensional multilayer grating. Total optical absorption in graphene can be attributed to critical coupling, which is achieved through the combined effect of guided-mode resonance with the dielectric square array and the photonic band gap with the two-dimensional multilayer grating. To reveal the physical origin of such a phenomenon, the electromagnetic field distributions for both polarizations are illustrated. The designed graphene absorber exhibits near-unity polarization-independent absorption at resonance with an ultra-narrow spectrum. Moreover, the polarization-independent absorption can be tuned simply by changing the geometric parameters. The results may have promising potential for the design of graphene-based optoelectronic devices.



An electrochemical cell with sapphire windows for operando synchrotron X-ray powder diffraction and spectroscopy studies of high-power and high-voltage electrodes for metal-ion batteries

2018-02-06

A new multi-purpose operando electrochemical cell was designed, constructed and tested on the Swiss–Norwegian Beamlines BM01 and BM31 at the European Synchrotron Radiation Facility. Single-crystal sapphire X-ray windows provide a good signal-to-noise ratio, excellent electrochemical contact because of the constant pressure between the electrodes, and perfect electrochemical stability at high potentials due to the inert and non-conductive nature of sapphire. Examination of the phase transformations in the Li1–xFe0.5Mn0.5PO4 positive electrode (cathode) material at C/2 and 10C charge and discharge rates, and a study of the valence state of the Ni cations in the Li1–xNi0.5Mn1.5O4 cathode material for Li-ion batteries, revealed the applicability of this novel cell design to diffraction and spectroscopic investigations of high-power/high-voltage electrodes for metal-ion batteries.



Enhancement of measurement accuracy of X-ray PIV in comparison with the micro-PIV technique

2018-02-13

The X-ray PIV (particle image velocimetry) technique has been used as a non-invasive measurement modality to investigate the haemodynamic features of blood flow. However, the extraction of two-dimensional velocity field data from the three-dimensional volumetric information contained in X-ray images is technically unclear. In this study, a new two-dimensional velocity field extraction technique is proposed to overcome technological limitations. To resolve the problem of finding a correction coefficient, the velocity field information obtained by X-ray PIV and micro-PIV techniques for disturbed flow in a concentric stenosis with 50% severity was quantitatively compared. Micro-PIV experiments were conducted for single-plane and summation images, which provide similar positional information of particles as X-ray images. The correction coefficient was obtained by establishing the relationship between velocity data obtained from summation images (VS) and centre-plane images (VC). The velocity differences between VS and VC along the vertical and horizontal directions were quantitatively analysed as a function of the geometric angle of the test model for applying the present two-dimensional velocity field extraction technique to a conduit of arbitrary geometry. Finally, the two-dimensional velocity field information at arbitrary positions could be successfully extracted from X-ray images by using the correction coefficient and several velocity parameters derived from VS.



Anisotropy enhanced X-ray scattering from solvated transition metal complexes

2018-02-13

Time-resolved X-ray scattering patterns from photoexcited molecules in solution are in many cases anisotropic at the ultrafast time scales accessible at X-ray free-electron lasers (XFELs). This anisotropy arises from the interaction of a linearly polarized UV–Vis pump laser pulse with the sample, which induces anisotropic structural changes that can be captured by femtosecond X-ray pulses. In this work, a method for quantitative analysis of the anisotropic scattering signal arising from an ensemble of molecules is described, and it is demonstrated how its use can enhance the structural sensitivity of the time-resolved X-ray scattering experiment. This method is applied on time-resolved X-ray scattering patterns measured upon photoexcitation of a solvated di-platinum complex at an XFEL, and the key parameters involved are explored. It is shown that a combined analysis of the anisotropic and isotropic difference scattering signals in this experiment allows a more precise determination of the main photoinduced structural change in the solute, i.e. the change in Pt—Pt bond length, and yields more information on the excitation channels than the analysis of the isotropic scattering only. Finally, it is discussed how the anisotropic transient response of the solvent can enable the determination of key experimental parameters such as the instrument response function.



Multi-channel in situ dynamic light scattering instrumentation enhancing biological small-angle X-ray scattering experiments at the PETRA III beamline P12

2018-02-13

Small-angle X-ray scattering (SAXS) analysis of biomolecules is increasingly common with a constantly high demand for comprehensive and efficient sample quality control prior to SAXS experiments. As monodisperse sample suspensions are desirable for SAXS experiments, latest dynamic light scattering (DLS) techniques are most suited to obtain non-invasive and rapid information about the particle size distribution of molecules in solution. A multi-receiver four-channel DLS system was designed and adapted at the BioSAXS endstation of the EMBL beamline P12 at PETRA III (DESY, Hamburg, Germany). The system allows the collection of DLS data within round-shaped sample capillaries used at beamline P12. Data obtained provide information about the hydrodynamic radius of biological particles in solution and dispersity of the solution. DLS data can be collected directly prior to and during an X-ray exposure. To match the short X-ray exposure times of around 1 s for 20 exposures at P12, the DLS data collection periods that have been used up to now of 20 s or commonly more were substantially reduced, using a novel multi-channel approach collecting DLS data sets in the SAXS sample capillary at four different neighbouring sample volume positions in parallel. The setup allows online scoring of sample solutions applied for SAXS experiments, supports SAXS data evaluation and for example indicates local inhomogeneities in a sample solution in a time-efficient manner. Biological macromolecules with different molecular weights were applied to test the system and obtain information about the performance. All measured hydrodynamic radii are in good agreement with DLS results obtained by employing a standard cuvette instrument. Moreover, applying the new multi-channel DLS setup, a reliable radius determination of sample solutions in flow, at flow rates normally used for size-exclusion chromatography–SAXS experiments, and at higher flow rates, was verified as well. This study also shows and confirms that the newly designed sample compartment with attached DLS instrumentation does not disturb SAXS measurements.



Efficiency and coherence preservation studies of Be refractive lenses for XFELO application

2018-02-14

Performance tests of parabolic beryllium refractive lenses, considered as X-ray focusing elements in the future X-ray free-electron laser oscillator (XFELO), are reported. Single and double refractive lenses were subject to X-ray tests, which included: surface profile, transmissivity measurements, imaging capabilities and wavefront distortion with grating interferometry. Optical metrology revealed that surface profiles were close to the design specification in terms of the figure and roughness. The transmissivity of the lenses is >94% at 8 keV and >98% at 14.4 and 18 keV. These values are close to the theoretical values of ideal lenses. Images of the bending-magnet source obtained with the lenses were close to the expected ones and did not show any significant distortion. Grating interferometry revealed that the possible wavefront distortions produced by surface and bulk lens imperfections were on the level of ∼λ/60 for 8 keV photons. Thus the Be lenses can be succesfully used as focusing and beam collimating elements in the XFELO.



Quantum regime of a plasma-wave-pumped free-electron laser in the presence of an axial magnetic field

2018-02-14

The quantum regime of a plasma-whistler-wave-pumped free-electron laser (FEL) in the presence of an axial-guide magnetic field is presented. By quantizing both the plasma whistler field and axial magnetic field, an N-particle three-dimensional Hamiltonian of quantum-FEL (QFEL) has been derived. Employing Heisenberg evolution equations and introducing a new collective operator which controls the vertical motion of electrons, a quantum dispersion relation of the plasma whistler wiggler has been obtained analytically. Numerical results indicate that, by increasing the intrinsic quantum momentum spread and/or increasing the axial magnetic field strength, the bunching and the radiation fields grow exponentially. In addition, a spiking behavior of the spectrum was observed with increasing cyclotron frequency which provides an enormous improvement in the coherence of QFEL radiation even in a limit close-to-classical regime, where an overlapping of these spikes is observed. Also, an upper limit of the intrinsic quantum momentum spread which depends on the value of the cyclotron frequency was found.



Microbubbles containing gadolinium as contrast agents for both phase contrast and magnetic resonance imaging

2018-02-14

Portal vein imaging is an important method for investigating portal venous disorders. However, the diagnostic requirements are not usually satisfied when using single imaging techniques. Diagnostic accuracy can be improved by combining different imaging techniques. Contrast agents that can be used for combined imaging modalities are needed. In this study, the feasibility of using microbubbles containing gadolinium (MCG) as contrast agents for both phase contrast imaging (PCI) and magnetic resonance imaging (MRI) are investigated. MCG were made by encapsulating sulfur hexafluoride (SF6) gas with gadolinium and lyophilized powder. Absorption contrast imaging (ACI) and PCI of MCG were performed and compared in vitro. MCG were injected into the main portal trunk of living rats. PCI and MRI were performed at 2 min and 10 min after MCG injection, respectively. PCI exploited the differences in the refractive index and visibly showed the MCG, which were not detectable by ACI. PCI could facilitate clear revelation of the MCG-infused portal veins. The diameter of the portal veins could be determined by the largest MCG in the same portal vein. The minimum diameter of clearly detected portal veins was about 300 µm by MRI. These results indicate that MCG could enhance both PCI and MRI for imaging portal veins. The detection sensitivity of PCI and MRI could compensate for each other when using MCG contrast agents for animals.



Nuclear resonance reflectivity from a [57Fe/Cr]30 multilayer with the Synchrotron Mössbauer Source

2018-02-15

Mössbauer reflectivity spectra and nuclear resonance reflectivity (NRR) curves have been measured using the Synchrotron Mössbauer Source (SMS) for a [57Fe/Cr]30 periodic multilayer, characterized by the antiferromagnetic interlayer coupling between adjacent 57Fe layers. Specific features of the Mössbauer reflectivity spectra measured with π-polarized radiation of the SMS near the critical angle and at the `magnetic' maximum on the NRR curve are analyzed. The variation of the ratio of lines in the Mössbauer reflectivity spectra and the change of the intensity of the `magnetic' maximum under an applied external field has been used to reveal the transformation of the magnetic alignment in the investigated multilayer.



High-energy-resolution diced spherical quartz analyzers for resonant inelastic X-ray scattering

2018-02-15

A novel diced spherical quartz analyzer for use in resonant inelastic X-ray scattering (RIXS) is introduced, achieving an unprecedented energy resolution of 10.53 meV at the Ir L3 absorption edge (11.215 keV). In this work the fabrication process and the characterization of the analyzer are presented, and an example of a RIXS spectrum of magnetic excitations in a Sr3Ir2O7 sample is shown.



Transmission of an X-ray beam through a two-dimensional photonic crystal and the Talbot effect

2018-02-15

Results of computer simulations of the transmission of an X-ray beam through a two-dimensional photonic crystal as well as the propagation of an X-ray beam in free space behind the photonic crystal are reported. The photonic crystal consists of a square lattice of silicon cylinders of diameter 0.5 µm. The amount of matter in the path of the X-ray beam rapidly decreases at the sides of the cylinder projections. Therefore the transmission is localized near the boundaries, and appears like a channeling effect. The iterative method of computer simulations is applied. This method is similar to the multi-slice method that is widely used in electron microscopy. It allows a solution to be obtained with acceptable accuracy. A peculiarity in the intensity distribution inside the Talbot period zT in free space was found when the intensity is approximately equal to the initial value at a distance 0.46zT, and it is shifted by half a period at distance 0.5zT. The reason for this effect is the existence of a periodic phase of the wavefunction of radiation inside the intensity peaks. Simulations with zero phase do not show this effect. Symmetry rules for the Talbot effect are discussed.



Energy-dependent dead-time correction in digital pulse processors applied to silicon drift detector's X-ray spectra

2018-02-15

Dead-time effects in X-ray spectra taken with a digital pulse processor and a silicon drift detector were investigated when the number of events at the low-energy end of the spectrum was more than half of the total, at counting rates up to 56 kHz. It was found that dead-time losses in the spectra are energy dependent and an analytical correction for this effect, which takes into account pulse pile-up, is proposed. This and the usual models have been applied to experimental measurements, evaluating the dead-time fraction either from the calculations or using the value given by the detector acquisition system. The energy-dependent dead-time model proposed fits accurately the experimental energy spectra in the range of counting rates explored in this work. A selection chart of the simplest mathematical model able to correct the pulse-height distribution according to counting rate and energy spectrum characteristics is included.



Small-angle scattering of polychromatic X-rays: effects of bandwidth, spectral shape and high harmonics

2018-02-16

Polychromatic X-ray sources can be useful for photon-starved small-angle X-ray scattering given their high spectral fluxes. Their bandwidths, however, are 10–100 times larger than those using monochromators. To explore the feasibility, ideal scattering curves of homogeneous spherical particles for polychromatic X-rays are calculated and analyzed using the Guinier approach, maximum entropy and regularization methods. Monodisperse and polydisperse systems are explored. The influence of bandwidth and asymmetric spectra shape are explored via Gaussian and half-Gaussian spectra. Synchrotron undulator spectra represented by two undulator sources of the Advanced Photon Source are examined as an example, as regards the influence of asymmetric harmonic shape, fundamental harmonic bandwidth and high harmonics. The effects of bandwidth, spectral shape and high harmonics on particle size determination are evaluated quantitatively.



X-ray reflectivity from curved liquid interfaces

2018-02-16

X-ray reflectivity studies of the structure of liquid–vapour and liquid–liquid interfaces at modern sources, such as free-electron lasers, are currently impeded by the lack of dedicated liquid surface diffractometers. It is shown that this obstacle can be overcome by an alternative experimental approach that uses the natural curvature of a liquid drop for variation of the angle of incidence. Two modes of operation are shown: (i) sequential reflectivity measurements by a nanometre beam and (ii) parallel acquisition of large ranges of a reflectivity curve by micrometre beams. The feasibility of the two methods is demonstrated by studies of the Hg/vapour, H2O/vapour and Hg/0.1 M NaF interface. The obtained reflectivity curves match the data obtained by conventional techniques up to 5αc in micro-beam mode and up to 35αc in nano-beam mode, allowing observation of the Hg layering peak.



Multifarious injection chamber for molecular structure study (MICOSS) system: development and application for serial femtosecond crystallography at Pohang Accelerator Laboratory X-ray Free-Electron Laser

2018-02-19

The multifarious injection chamber for molecular structure study (MICOSS) experimental system has been developed at the Pohang Accelerator Laboratory X-ray Free-Electron Laser for conducting serial femtosecond crystallography. This system comprises several instruments such as a dedicated sample chamber, sample injectors, sample environment diagnostic system and detector stage for convenient distance manipulation. Serial femtosecond crystallography experiments of lysozyme crystals have been conducted successfully. The diffraction peaks have reached to ∼1.8 Å resolution at the photon energy of 9.785 keV.



Compact coherence enhancement by subharmonic self-seeding in X-ray free-electron laser facilities

2018-02-19

X-ray free-electron lasers (FELs) are cutting-edge scientific tools able to generate transversely coherent radiation with very high power and ultra-short pulse durations. The self-seeding mechanism has been proven to increase the longitudinal coherence of the FEL radiation but its efficiency could be significantly improved, especially for soft X-rays. This paper proposes the enhancement of the performance of self-seeding by combining it with the harmonic generation mechanism. In particular, by starting the process with a subharmonic of the wavelength of interest, the coherence of the produced radiation is improved, the undulator beamline becomes more compact, and the monochromator realization is simplified. Numerical simulations for SwissFEL are presented showing that the method can be employed, within a given space, to increase the spectral brightness by one order of magnitude or more with respect to standard self-seeding. This coherence enhancement will be fundamental for many photon science applications and techniques such as resonant inelastic X-ray scattering.



Counting-loss correction for X-ray spectroscopy using unit impulse pulse shaping

2018-02-19

High-precision measurement of X-ray spectra is affected by the statistical fluctuation of the X-ray beam under low-counting-rate conditions. It is also limited by counting loss resulting from the dead-time of the system and pile-up pulse effects, especially in a high-counting-rate environment. In this paper a detection system based on a FAST-SDD detector and a new kind of unit impulse pulse-shaping method is presented, for counting-loss correction in X-ray spectroscopy. The unit impulse pulse-shaping method is evolved by inverse deviation of the pulse from a reset-type preamplifier and a C-R shaper. It is applied to obtain the true incoming rate of the system based on a general fast–slow channel processing model. The pulses in the fast channel are shaped to unit impulse pulse shape which possesses small width and no undershoot. The counting rate in the fast channel is corrected by evaluating the dead-time of the fast channel before it is used to correct the counting loss in the slow channel.



Tris-amidoximate uranyl complexes via η2 binding mode coordinated in aqueous solution shown by X-ray absorption spectroscopy and density functional theory methods

2018-02-19

The present study sheds some light on the long-standing debate concerning the coordination properties between uranyl ions and the amidoxime ligand, which is a key ingredient for achieving efficient extraction of uranium. Using X-ray absorption fine structure combined with theoretical simulation methods, the binding mode and bonding nature of a uranyl–amidoxime complex in aqueous solution were determined for the first time. The results show that in a highly concentrated amidoxime solution the preferred binding mode between UO22+ and the amidoxime ligand is η2 coordination with tris-amidoximate species. In such a uranyl–amidoximate complex with η2 binding motif, strong covalent interaction and orbital hybridization between U 5f/6d and (N, O) 2p should be responsible for the excellent binding ability of the amidoximate ligand to uranyl. The study was performed directly in aqueous solution to avoid the possible binding mode differences caused by crystallization of a single-crystal sample. This work also is an example of the simultaneous study of local structure and electronic structure in solution systems using combined diagnostic tools.



Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge

2018-02-19

X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For methods based on Green's function this can be achieved either by adding a small imaginary part to the energy or by convoluting the spectra on the real axis with a Lorentzian. By analyzing the Fe K- and L2,3-edge spectra it is demonstrated that these procedures lead to identical results only for energies higher than a few core-level widths above the absorption edge. For energies close to the edge, spurious spectral features may appear if too much weight is put on broadening via the imaginary energy component. Special care should be taken for dichroic spectra at edges which comprise several exchange-split core levels, such as the L3-edge of 3d transition metals.



Time-resolved ion imaging at free-electron lasers using TimepixCam

2018-02-20

The application of a novel fast optical-imaging camera, TimepixCam, to molecular photoionization experiments using the velocity-map imaging technique at a free-electron laser is described. TimepixCam is a 256 × 256 pixel CMOS camera that is able to detect and time-stamp ion hits with 20 ns timing resolution, thus making it possible to record ion momentum images for all fragment ions simultaneously and avoiding the need to gate the detector on a single fragment. This allows the recording of significantly more data within a given amount of beam time and is particularly useful for pump–probe experiments, where drifts, for example, in the timing and pulse energy of the free-electron laser, severely limit the comparability of pump–probe scans for different fragments taken consecutively. In principle, this also allows ion–ion covariance or coincidence techniques to be applied to determine angular correlations between fragments.



A high-energy-resolution resonant inelastic X-ray scattering spectrometer at ID20 of the European Synchrotron Radiation Facility

2018-02-20

An end-station for resonant inelastic X-ray scattering and (resonant) X-ray emission spectroscopy at beamline ID20 of ESRF – The European Synchrotron is presented. The spectrometer hosts five crystal analysers in Rowland geometry for large solid angle collection and is mounted on a rotatable arm for scattering in both the horizontal and vertical planes. The spectrometer is optimized for high-energy-resolution applications, including partial fluorescence yield or high-energy-resolution fluorescence detected X-ray absorption spectroscopy and the study of elementary electronic excitations in solids. In addition, it can be used for non-resonant inelastic X-ray scattering measurements of valence electron excitations.



Characterization of a quadrant diamond transmission X-ray detector including a precise determination of the mean electron–hole pair creation energy

2018-02-20

Precise monitoring of the incoming photon flux is crucial for many experiments using synchrotron radiation. For photon energies above a few keV, thin semiconductor photodiodes can be operated in transmission for this purpose. Diamond is a particularly attractive material as a result of its low absorption. The responsivity of a state-of-the art diamond quadrant transmission detector has been determined, with relative uncertainties below 1% by direct calibration against an electrical substitution radiometer. From these data and the measured transmittance, the thickness of the involved layers as well as the mean electron–hole pair creation energy were determined, the latter with an unprecedented relative uncertainty of 1%. The linearity and X-ray scattering properties of the device are also described.



Solid energy calibration standards for P K-edge XANES: electronic structure analysis of PPh4Br

2018-02-20

P K-edge X-ray absorption near-edge structure (XANES) spectroscopy is a powerful method for analyzing the electronic structure of organic and inorganic phosphorus compounds. Like all XANES experiments, P K-edge XANES requires well defined and readily accessible calibration standards for energy referencing so that spectra collected at different beamlines or under different conditions can be compared. This is especially true for ligand K-edge X-ray absorption spectroscopy, which has well established energy calibration standards for Cl (Cs2CuCl4) and S (Na2S2O3·5H2O), but not neighboring P. This paper presents a review of common P K-edge XANES energy calibration standards and analysis of PPh4Br as a potential alternative. The P K-edge XANES region of commercially available PPh4Br revealed a single, highly resolved pre-edge feature with a maximum at 2146.96 eV. PPh4Br also showed no evidence of photodecomposition when repeatedly scanned over the course of several days. In contrast, we found that PPh3 rapidly decomposes under identical conditions. Density functional theory calculations performed on PPh3 and PPh4+ revealed large differences in the molecular orbital energies that were ascribed to differences in the phosphorus oxidation state (III versus V) and molecular charge (neutral versus +1). Time-dependent density functional theory calculations corroborated the experimental data and allowed the spectral features to be assigned. The first pre-edge feature in the P K-edge XANES spectrum of PPh4Br was assigned to P 1s → P-C π* transitions, whereas those at higher energy were P 1s → P-C σ*. Overall, the analysis suggests that PPh4Br is an excellent alternative to other solid energy calibration standards commonly used in P K-edge XANES experiments.



MÖNCH detector enables fast and low-dose free-propagation phase-contrast computed tomography of in situ mouse lungs

2018-02-06

Due to the complexity of the underlying pathomechanism, in vivo mouse lung-disease models continue to be of great importance in preclinical respiratory research. Longitudinal studies following the cause of a disease or evaluating treatment efficacy are of particular interest but challenging due to the small size of the mouse lung and the fast breathing rate. Synchrotron-based in-line phase-contrast computed tomography imaging has been successfully applied in lung research in various applications, but mostly at dose levels that forbid longitudinal in vivo studies. Here, the novel charge-integrating hybrid detector MÖNCH is presented, which enables imaging of mouse lungs at a pixel size of 25 µm, in less than 10 s and with an entrance dose of about 70 mGy, which therefore will allow longitudinal lung disease studies to be performed in mouse models.



FemtoMAX – an X-ray beamline for structural dynamics at the short-pulse facility of MAX IV

2018-02-14

The FemtoMAX beamline facilitates studies of the structural dynamics of materials. Such studies are of fundamental importance for key scientific problems related to programming materials using light, enabling new storage media and new manufacturing techniques, obtaining sustainable energy by mimicking photosynthesis, and gleaning insights into chemical and biological functional dynamics. The FemtoMAX beamline utilizes the MAX IV linear accelerator as an electron source. The photon bursts have a pulse length of 100 fs, which is on the timescale of molecular vibrations, and have wavelengths matching interatomic distances (Å). The uniqueness of the beamline has called for special beamline components. This paper presents the beamline design including ultrasensitive X-ray beam-position monitors based on thin Ce:YAG screens, efficient harmonic separators and novel timing tools.



Software for the data analysis of the arrival-timing monitor at SACLA

2018-02-07

X-ray free-electron laser (XFEL) pulses from SPring-8 Ångstrom Compact free-electron LAser (SACLA) with a temporal duration of <10 fs have provided a variety of benefits in scientific research. In a previous study, an arrival-timing monitor was developed to improve the temporal resolution in pump–probe experiments at beamline 3 by rearranging data in the order of the arrival-timing jitter between the XFEL and the synchronized optical laser pulses. This paper presents Timing Monitor Analyzer (TMA), a software package by which users can conveniently obtain arrival-timing data in the analysis environment at SACLA. The package is composed of offline tools that pull stored data from cache storage, and online tools that pull data from a data-handling server in semi-real time during beam time. Users can select the most suitable tool for their purpose, and share the results through a network connection between the offline and online analysis environments.



GAPD: a GPU-accelerated atom-based polychromatic diffraction simulation code

2018-02-06

GAPD, a graphics-processing-unit (GPU)-accelerated atom-based polychromatic diffraction simulation code for direct, kinematics-based, simulations of X-ray/electron diffraction of large-scale atomic systems with mono-/polychromatic beams and arbitrary plane detector geometries, is presented. This code implements GPU parallel computation via both real- and reciprocal-space decompositions. With GAPD, direct simulations are performed of the reciprocal lattice node of ultralarge systems (∼5 billion atoms) and diffraction patterns of single-crystal and polycrystalline configurations with mono- and polychromatic X-ray beams (including synchrotron undulator sources), and validation, benchmark and application cases are presented.



Real-time diffraction computed tomography data reduction

2018-02-20

Diffraction imaging is an X-ray imaging method which uses the crystallinity information (cell parameter, orientation) as a signal to create an image pixel by pixel: a pencil beam is raster-scanned onto a sample and the (powder) diffraction signal is recorded by a large area detector. With the flux provided by third-generation synchrotrons and the speed of hybrid pixel detectors, the acquisition speed of these experiments is now limited by the transfer rate to the local storage as the data reduction can hardly be performed in real time. This contribution presents the benchmarking of a typical data analysis pipeline for a diffraction imaging experiment like the ones performed at ESRF ID15a and proposes some disruptive techniques to decode CIF binary format images using the computational power of graphics cards to be able to perform data reduction in real time.



miXAFS: a program for X-ray absorption fine-structure data analysis

2018-02-20

A new program called miXAFS for the analysis of X-ray absorption fine-structure (XAFS) data is presented. miXAFS can analyze the XAFS functions simultaneously for all measured X-ray absorption edges of the constituent elements in a sample under the constraints for the structural parameters over the edges. The program provides a surface plot of the R-factor as a function of two structural parameters, which is useful to validate the optimized structural parameters. The structural parameters can be obtained from the XAFS data in a few steps using the setting file and batch process. The program, which is coded in MATLAB and freely available, runs on Macintosh and Windows operating systems. It has a graphical user interface and loads experimental data and XAFS functions in a variety of ASCII data formats.