Identification of strontium in the merger of two neutron stars.

Half of all of the elements in the Universe that are heavier than iron were created by rapid neutron capture. The theory underlying this astrophysical r-process was worked out six decades ago, and requires an enormous neutron flux to make the bulk of the elements1. Where this happens is still debated2. A key piece of evidence would be the discovery of freshly synthesized r-process elements in an astrophysical site. Existing models3-5 and circumstantial evidence6 point to neutron-star mergers as a probable r-process site; the optical/infrared transient known as a 'kilonova' that emerges in the days after a merger is a likely place to detect the spectral signatures of newly created neutron-capture elements7-9. The kilonova AT2017gfo-which was found following the discovery of the neutron-star merger GW170817 by gravitational-wave detectors10-was the first kilonova for which detailed spectra were recorded. When these spectra were first reported11,12, it was argued that they were broadly consistent with an outflow of radioactive heavy elements; however, there was no robust identification of any one element. Here we report the identification of the neutron-capture element strontium in a reanalysis of these spectra. The detection of a neutron-capture element associated with the collision of two extreme-density stars establishes the origin of r-process elements in neutron-star mergers, and shows that neutron stars are made of neutron-rich matter13.

Carbones (-C2--), carbenes (-C:-) and carbodications (-C2+-) on the magnetic criterion.

The spatial magnetic properties, particularly the through-space NMR shieldings (TSNMRSs, the anisotropy effect in 1H NMR spectroscopy) of carbenes, carbones and carbodication (carbo2+) compounds (with and without stabilization by NMe2 π-donation) and those of a number of carbo2+ analogues have been calculated using the GIAO perturbation method, employing the nucleus-independent chemical shift (NICS) concept, and visualized as iso-chemical-shielding surfaces (ICSS) of various sizes and directions. TSNMRSs prove the electronic structure of carbo2+ compounds to be completely different from those of carbenes and carbones, preferring both the π-electron distribution and the structure of allenes/cumulenes despite the central carbon atom being the most electrophilic centre.

Identification and quantification of local antiaromaticity in polycyclic aromatic hydrocarbons (PAHs) based on the magnetic criterion.

The spatial magnetic properties, through-space NMR shieldings (TSNMRSs, actually the ring current effect in 1H NMR spectroscopy), of a selection of entirely antiaromatic and aromatic polycyclic conjugated hydrocarbons (PCHs), and aromatic PCHs with antiaromatic components, have been calculated using the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs) of various sizes and directions. Using both in-plane and above/below-plane ICSS data, polycyclic aromatic hydrocarbons can be readily distinguished from polycyclic antiaromatic ones, even when antiaromatic components are present in the polycyclic aromatic hydrocarbons (PAHs). These antiaromatic zones can also be attributed to internal components of the in-plane deshielding belt present in aromatic compounds and possible partial antiaromatic ring current effects in the same place. This makes it possible to unequivocally confirm correctly assigned or adjust incorrectly assigned antiaromaticity of individual rings in the same molecule.

1H and 13C NMR spectra of infinitene and the ring current effect of the aromatic molecule.

The spatial magnetic properties (through-space NMR shieldings-TSNMRSs-actually the ring current effect in 1H NMR spectroscopy) of the recently synthesized infinitene (the helically twisted [12]circulene) have been calculated using the GIAO perturbation method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. Both 1H and 13C chemical shifts of infinitene and the aromaticity of this esthetically very appealing molecule have been studied subject to the ring current effect thus obtained. This spatial magnetic response property of TSNMRSs dominates the different magnitude of 1H and 13C chemical shifts, especially in the cross-over section of infinitene, which is unequivocally classified as an aromatic molecule based on the deshielding belt of its ring current effect. Differences in aromaticity of infinitene compared with isolated benzene can also be qualified and quantified on the magnetic criterion.

Natural Compounds Purified from the Leaves of Aristotelia chilensis: Makomakinol, a New Alkaloid and the Effect of Aristoteline and Hobartine on NaV Channels.

Aristotelia chilensis or "maqui" is a tree native to Chile used in the folk medicine of the Mapuche people as an anti-inflammatory agent for the treatment of digestive ailments, fever, and skin lesions. Maqui fruits are black berries which are considered a "superfruit" with notable potential health benefits, promoted to be an antioxidant, cardioprotective, and anti-inflammatory. Maqui leaves contain non-iridoid monoterpene indole alkaloids which have previously been shown to act on nicotinic acetylcholine receptors, potassium channels, and calcium channels. Here, we isolated a new alkaloid from maqui leaves, now called makomakinol, together with the known alkaloids aristoteline, hobartine, and 3-formylindole. Moreover, the polyphenols quercetine, ethyl caffeate, and the terpenes, dihydro-ß-ionone and terpin hydrate, were also obtained. In light of the reported analgesic and anti-nociceptive properties of A. chilensis, in particular a crude mixture of alkaloids containing aristoteline and hobartinol (PMID 21585384), we therefore evaluated the activity of aristoteline and hobartine on NaV1.8, a key NaV isoform involved in nociception, using automated whole-cell patch-clamp electrophysiology. Aristoteline and hobartine both inhibited Nav1.8 with an IC50 of 68 ± 3 µM and 54 ± 1 µM, respectively. Hobartine caused a hyperpolarizing shift of the voltage-dependence of the activation, whereas aristoteline did not change the voltage-dependence of the activation or inactivation. The inhibitory activity of these alkaloids on NaV channels may contribute to the reported analgesic properties of Aristotelia chilensis used by the Mapuche people.

Shot-to-shot two-dimensional photon intensity diagnostics within megahertz pulse-trains at the European XFEL.

Characterizing the properties of X-ray free-electron laser (XFEL) sources is a critical step for optimization of performance and experiment planning. The recent availability of MHz XFELs has opened up a range of new opportunities for novel experiments but also highlighted the need for systematic measurements of the source properties. Here, MHz-enabled beam imaging diagnostics developed for the SPB/SFX instrument at the European XFEL are exploited to measure the shot-to-shot intensity statistics of X-ray pulses. The ability to record pulse-integrated two-dimensional transverse intensity measurements at multiple planes along an XFEL beamline at MHz rates yields an improved understanding of the shot-to-shot photon beam intensity variations. These variations can play a critical role, for example, in determining the outcome of single-particle imaging experiments and other experiments that are sensitive to the transverse profile of the incident beam. It is observed that shot-to-shot variations in the statistical properties of a recorded ensemble of radiant intensity distributions are sensitive to changes in electron beam current density. These changes typically occur during pulse-distribution to the instrument and are currently not accounted for by the existing suite of imaging diagnostics. Modulations of the electron beam orbit in the accelerator are observed to induce a time-dependence in the statistics of individual pulses - this is demonstrated by applying radio-frequency trajectory tilts to electron bunch-trains delivered to the instrument. We discuss how these modifications of the beam trajectory might be used to modify the statistical properties of the source and potential future applications.

High-molecular-weight organic matter in the particles of comet 67P/Churyumov-Gerasimenko.

The presence of solid carbonaceous matter in cometary dust was established by the detection of elements such as carbon, hydrogen, oxygen and nitrogen in particles from comet 1P/Halley. Such matter is generally thought to have originated in the interstellar medium, but it might have formed in the solar nebula-the cloud of gas and dust that was left over after the Sun formed. This solid carbonaceous material cannot be observed from Earth, so it has eluded unambiguous characterization. Many gaseous organic molecules, however, have been observed; they come mostly from the sublimation of ices at the surface or in the subsurface of cometary nuclei. These ices could have been formed from material inherited from the interstellar medium that suffered little processing in the solar nebula. Here we report the in situ detection of solid organic matter in the dust particles emitted by comet 67P/Churyumov-Gerasimenko; the carbon in this organic material is bound in very large macromolecular compounds, analogous to the insoluble organic matter found in the carbonaceous chondrite meteorites. The organic matter in meteorites might have formed in the interstellar medium and/or the solar nebula, but was almost certainly modified in the meteorites' parent bodies. We conclude that the observed cometary carbonaceous solid matter could have the same origin as the meteoritic insoluble organic matter, but suffered less modification before and/or after being incorporated into the comet.

Diving ergospirometry with suspended weights: breathing- and fin-swimming style matter.

PURPOSE: Scuba diving is a complex condition including elevated ambient pressure, limited air supply, increased breathing work, and unfamiliar fin-swimming. Earlier approaches to assess diving specific data did not comprehensively address these aspects. We first present an underwater ergospirometry system and then test the hypothesis that both breathing characteristics and fin-swimming style affect the air consumption. METHODS/PARTICIPANTS: A suspended-weights ergospirometry system was mounted inside a hyperbaric chamber. Ergo group: 25 divers (24.6 ± 4.1 years); three set-ups: dry normobaric cycling (75-225 W), dry cycling at 20 m simulated depth (75-225 W), fin-swimming at 20 m (5-8 kg suspended weights). Style group: 20 other divers (24.6 ± 4.1 years): fin-swimming at 20 m (5-8 kg) with regard to ventilation ([Formula: see text]E) and fin-swimming style. RESULTS: Ergo group: linear heart rate and oxygen uptake ([Formula: see text]O2) increases with both 50 W-bicycle steps and suspended-weights ergometry (r = 0.97). During hyperbaric conditions, [Formula: see text]E was less increased versus normobaric conditions. Style group: the more efficient hip/thigh-oriented style shifted towards the knee/calf-oriented style. [Formula: see text]E and [Formula: see text]O2 were higher in beginners (< 100 dives) versus advanced divers (≥ 100 dives). Significant differences on the 5 kg-step: [Formula: see text]E: 31.5 ± 7.1 l/min vs. 23.7 ± 5.9 l/min and [Formula: see text]O2: 1.6 ± 0.3 l/min vs. 1.2 ± 0.3 l/min. A comparison is presented, in addition to illustrate the impact of differences in breathing characteristics and fin-swimming style. CONCLUSIONS: Diving ergospirometry with suspended weights in a hyperbaric chamber allows for comprehensive studies. Little diving experience in terms of breathing characteristics and fin-swimming style significantly increases [Formula: see text]E thereby increasing the risk of running-out-of-air.

Benchmarking the Performance of Irregular Computations in AutoDock-GPU Molecular Docking.

Irregular applications can be found in different scientific fields. In computer-aided drug design, molecular docking simulations play an important role in finding promising drug candidates. AutoDock is a software application widely used for predicting molecular interactions at close distances. It is characterized by irregular computations and long execution runtimes. In recent years, a hardware-accelerated version of AutoDock, called AutoDock-GPU, has been under active development. This work benchmarks the recent code and algorithmic enhancements incorporated into AutoDock-GPU. Particularly, we analyze the impact on execution runtime of techniques based on early termination. These enable AutoDock-GPU to explore the molecular space as necessary, while safely avoiding redundant computations. Our results indicate that it is possible to achieve average runtime reductions of 50% by using these techniques. Furthermore, a comprehensive literature review is also provided, where our work is compared to relevant approaches leveraging hardware acceleration for molecular docking.

Quantification of σ-Acceptor and π-Donor Stabilization in O, S and Hal Analogues of N-Heterocyclic Carbenes (NHCs) on the Magnetic Criterion.

The spatial magnetic properties, through-space NMR shieldings (TSNMRSs), of stable O, S and Hal analogues of N-heterocyclic carbenes (NHCs) have been calculated using the GIAO perturbation method employing the nucleus-independent chemical shift (NICS) concept and the results visualized as iso-chemical-shielding surfaces (ICSSs) of various sizes and directions. The TSNMRS values (actually the anisotropy effects measurable in 1H NMR spectroscopy) are employed to qualify and quantify the position of the present mesomeric equilibria (carbenes ↔ ylides). The results are confirmed by geometry (bond angles and bond lengths), IR spectra, UV spectra, and 13C chemical shifts of the electron-deficient carbon centers.

Bent Allenes or Di-1,3-betaines-An Answer Given on the Magnetic Criterion.

The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of bent allene 1, the corresponding C-extended 1,3-butadiene derivative 2, and a number of related compounds 3-20 have been calculated using the gauge-independent atomic orbital perturbation method, employing the nucleus-independent chemical shift concept and visualized as isochemical shielding surfaces of various sizes and directions. Prior to that, both structures and 13C chemical shifts were calculated and compared with available experimental bond lengths and δ(13C)/ppm values (also, as a quality criterion for the computed structures). Bond lengths, the δ(13C)/ppm, and the TSNMRS values are employed to qualify and quantify the electronic structure of the studied compounds in terms of dative or classical electron-sharing bonds.

The 13 C chemical shift and the anisotropy effect of the carbene electron-deficient centre: Simple means to characterize the electron distribution of carbenes.

Both the 13 C chemical shift and the calculated anisotropy effect (spatial magnetic properties) of the electron-deficient centre of stable, crystalline, and structurally characterized carbenes have been employed to unequivocally characterize potential resonance contributors to the present mesomerism (carbene, ylide, betaine, and zwitter ion) and to determine quantitatively the electron deficiency of the corresponding carbene carbon atom. Prior to that, both structures and 13 C chemical shifts were calculated and compared with the experimental δ(13 C)/ppm values and geometry parameters (as a quality criterion for obtained structures).

Synthesis and Conformational Analysis of Naphthoxazine-Fused Phenanthrene Derivatives.

The synthesis of new phenanthr[9,10-e][1,3]oxazines was achieved by the direct coupling of 9-phenanthrol with cyclic imines in the modified aza-Friedel-Crafts reaction followed by the ring closure of the resulting bifunctional aminophenanthrols with formaldehyde. Aminophenanthrol-type Mannich bases were synthesised and transformed to phenanthr[9,10-e][1,3]oxazines via [4 + 2] cycloaddition. Detailed NMR structural analyses of the new polyheterocycles as well as conformational studies including Density Functional Theory (DFT) modelling were performed. The relative stability of ortho-quinone methides (o-QMs) was calculated, the geometries obtained were compared with the experimentally determined NMR structures, and thereby, the regioselectivity of the reactions has been assigned.

[Diagnostic algorithm "FAI and sports hernia" : Results of the consensus meeting for groin pain in athletes]. / Diagnostik-Algorithmus Grenzbereich "FAI und Sportlerleiste" : Ergebnisse des Konsensustreffens Leistenschmerz beim Sportler.

As a result of the complexity and diversity of diseases in the region of the groin, differentiation of the various soft-tissue and bone pathologies remains a challenge for differential diagnosis in routine clinical practice. In the case of athletes with pain localized in the area of the groin, femoroacetabular impingement (FAI) and athlete's groin must be considered as important causes of the groin pain, whereby the common occurrence of double pathologies further complicates diagnosis. Despite the importance of groin pain and its differential diagnoses in everyday clinical practice, there has been a lack of recognized recommendations for diagnostic procedure to date. To this end, a consensus meeting was held in February 2017, in which a group composed equally of groin and hip surgeons took part. With the formulation of recommendations and the establishment of a practicable diagnostic path, colleagues that are involved in treating such patients should be sensitized to this issue and the quality of the diagnosis of groin pain improved in routine clinical practice.

Does oxygen-enriched air better than normal air improve sympathovagal balance in recreational divers?An open-water study.

Effects of the hyperbaric environment on the autonomic nervous system (ANS) in recreational divers are not firmly settled. Aim of this exploratory study was to (1) assess ANS changes during scuba diving via recordings of electrocardiograms (ECG) and to (2) study whether nitrox40 better improves sympathovagal balance over air. 13 experienced divers (~40yrs) performed two open-water dives each breathing either air or nitrox40 (25m/39min). 3-channel ECGs were recorded using a custom-made underwater Holter-monitor. The underwater Holter system proved to be safe. Air consumption exceeded nitrox40 consumption by 12% (n = 13; p < 0.05). Both air and nitrox40 dives reduced HR (10 vs 13%; p < 0.05). The overall HRV (pNN50: 82 vs 126%; p < 0.05) and its vagal proportion (RMSSD: 33 vs 50%; p < 0.05) increased during the dive. Moreover, low (LF: 61 vs 47%) and high (HF: 71 vs 140%) frequency power were increased (all p < 0.05), decreasing the ratio of LF to HF (22 vs 34%). : Conventional open-water dives distinctly affect the ANS in experienced recreational divers, with sympathetic activation less pronounced than vagal activation thereby improving the sympathovagal balance. Nitrox40 delivered two positive results: nitrox40 consumption was lower than air consumption, and nitrox40 better improved the sympathovagal balance over air.

Influencing Factors on the Outcome in Female Groin Hernia Repair: A Registry-based Multivariable Analysis of 15,601 Patients.

OBJECTIVE: Based on an analysis of data from the Herniamed Registry, this study aims to identify all factors influencing the outcome in female groin hernia repair. BACKGROUND: In a systematic review and meta-analysis of observational studies, female sex was found to be a significant risk factor for recurrence. In the guidelines, the totally extraperitoneal patch plasty (TEP) and transabdominal preperitoneal patch plasty (TAPP) laparo-endoscopic techniques are recommended for female groin hernia repair. However, even when complying with the guidelines, a less favorable outcome must be expected than in men. To date, there is no study in the literature for analysis of all factors influencing the outcome in female groin hernia repair. METHODS: In all, 15,601 female patients from the Herniamed Registry who had undergone primary unilateral groin hernia repair with the Lichtenstein, Shouldice, TEP or TAPP technique, and for whom 1-year follow-up was available, were selected between September 1, 2009 and July 1, 2017. Using multivariable analyses, influencing factors on the various outcome parameters were identified. RESULTS: In the multivariable analysis, a significantly higher risk of postoperative complications, complication-related reoperations, recurrences, and pain on exertion was found only for the Lichtenstein technique. No negative influence on the outcome was identified for the TEP, TAPP, or Shouldice techniques. Relevant risk factors for occurrence of perioperative complications, recurrences, and chronic pain were preoperative pain, existing risk factors, larger defects, a higher body mass index (BMI), higher American Society of Anesthesiologists (ASA) classification and postoperative complications. Higher age had a negative association with postoperative complications and positive association with pain rates. CONCLUSIONS: Female groin hernia repair should be performed with the TEP or TAPP laparo-endoscopic technique, or, alternatively, with the Shouldice technique, if there is no evidence of a femoral hernia. By contrast, the Lichtenstein technique has disadvantages in terms of postoperative complications, recurrences, and pain on exertion. Important risk factors for an unfavorable outcome are preoperative pain, existing risk factors, higher ASA classification, higher BMI, and postoperative complications. A higher age and larger defects have an unfavorable impact on postoperative complications and a more favorable impact on chronic pain.

Operation of photon diagnostic imagers for beam commissioning at the European XFEL.

X-ray photon beam diagnostic imagers are located at 24 positions in the European XFEL beam transport system to characterize the X-ray beam properties, and to give feedback for tuning and optimization of the electron acceleration and orbit, the undulators, and the X-ray optics. One year of commissioning allowed experience to be gained with these imagers, which will be reported here. The sensitive Spontaneous Radiation imager is useful for various investigations in spontaneous radiation mode: for undulator adjustments and for low-signal imaging applications. The high-resolution Free-Electron Laser imager, 10 µm spatial resolution, is extensively used for the monitoring of beam position, spot size and shape, gain curve measurements, and also for beam-intensity monitoring. The wide field-of-view pop-in monitors (up to 200 mm) are regularly used for alignment and tuning of the various X-ray optical components like mirrors, slits and monochromators, and also for on-line beam control of a stable beam position at the instruments. The Exit Slit imager after the soft X-ray monochromator provides spectral information of the beam together with multi-channel plate based single-pulse gating. For particular use cases, these special features of the imagers are described. Some radiation-induced degradation of scintillators took place in this initial commissioning phase, providing useful information for better understanding of damage thresholds. Visible-light radiation in the beam pipe generated by upstream bending magnets caused spurious reflections in the optical system of some of the imagers which can be suppressed by aluminium-coated scintillating screens.

First measurements with the K-monochromator at the European XFEL.

Hard X-ray free-electron lasers (XFELs) generate intense coherent X-ray beams by passing electrons through undulators, i.e. very long periodic magnet structures, which extend over hundreds of meters. The SASE1 and SASE2 undulator systems of the European XFEL consist of 35 segments with variable-gap planar undulators which are initially tuned to precise on-axis magnetic field strengths in a magnetic measurement laboratory to keep an important quality parameter - the K-value variation from segment to segment - below a certain limit (3 × 10-4 for 12 keV photon energy). After tunnel installation only photon-based methods can determine the K-values of undulator segments with a similar accuracy. The synchrotron radiation from a single or a few segments can be spectrally filtered by a dedicated crystal monochromator (K-monochromator) and recorded with a photodiode or with an imager that provides 2D information, tuned for high sensitivity to detect low photon densities from distant single undulator segments. This instrumentation is applied for electron orbit analysis and optimization, and adjustment of individual undulators in terms of their central magnetic axis with respect to the electron beam. Single undulator segments were analysed by scanning the monochromator crystal angle and detecting the steepest slope of a photodiode signal. Alternatively, in the imaging method, an imager recorded the radiation cone of electrons passing through the undulator segment. From the spatial distribution of the radiation, the K-parameter was determined with a sufficiently high relative accuracy.

Operation of X-ray gas monitors at the European XFEL.

X-ray gas monitors (XGMs) are operated at the European XFEL for non-invasive single-shot pulse energy measurements and average beam position monitoring. They are used for tuning and maintaining the self-amplified spontaneous emission (SASE) operation and for sorting single-shot experimental data according to the pulse-resolved energy monitor data. The XGMs were developed at DESY based on the specific requirements for the European XFEL. In total, six XGM units are continuously in operation. Here, the main principle and experimental setup of an XGM are summarized, and the locations of the six XGMs at the facility are shown. Pulse energy measurements at 0.134 nm wavelength are presented, exceeding 1 mJ obtained with an absolute measurement uncertainty of 7-10%; correlations between different XGMs are shown, from which a SASE1 beamline transmission of 97% is deduced. Additionally, simultaneous position measurements close to the undulator and at the end of the tunnel are shown, along with the correlation of beam position data simultaneously acquired by an XGM and an imager.

X-ray photon diagnostics at the European XFEL.

The European X-ray Free-Electron Laser (European XFEL) (Altarelli et al., 2006; Tschentscher et al., 2017), the world's largest and brightest X-ray free-electron laser (Saldin et al., 1999; Pellegrini et al., 2016), went into operation in 2017. This article describes the as-built realization of photon diagnostics for this facility, the diagnostics commissioning and their application for commissioning of the facility, and results from the first year of operation, focusing on the SASE1 beamline, which was the first to be commissioned. The commissioning consisted of pre-beam checkout, first light from the bending magnets, X-rays from single undulator segments, SASE tuning with many undulator segments, first lasing, optics alignment for FEL beam transport through the tunnel up to the experiment hutches, and finally beam delivery to first users. The beam properties assessed by photon diagnostics throughout these phases included per-pulse intensity, beam position, shape, lateral dimensions and spectral properties. During this time period, the machine provided users with up to 14 keV photon energy, 1.5 mJ pulse energy, 300 FEL pulses per train and 4.5 MHz intra-bunch train repetition rate at a 10 Hz train repetition rate. Finally, an outlook is given into the diagnostic prospects for the future.