Deep learning for laser beam imprinting.

Methods of ablation imprints in solid targets are widely used to characterize focused X-ray laser beams due to a remarkable dynamic range and resolving power. A detailed description of intense beam profiles is especially important in high-energy-density physics aiming at nonlinear phenomena. Complex interaction experiments require an enormous number of imprints to be created under all desired conditions making the analysis demanding and requiring a huge amount of human work. Here, for the first time, we present ablation imprinting methods assisted by deep learning approaches. Employing a multi-layer convolutional neural network (U-Net) trained on thousands of manually annotated ablation imprints in poly(methyl methacrylate), we characterize a focused beam of beamline FL24/FLASH2 at the Free-electron laser in Hamburg. The performance of the neural network is subject to a thorough benchmark test and comparison with experienced human analysts. Methods presented in this Paper pave the way towards a virtual analyst automatically processing experimental data from start to end.

The PERCIVAL detector: first user experiments.

The PERCIVAL detector is a CMOS imager designed for the soft X-ray regime at photon sources. Although still in its final development phase, it has recently seen its first user experiments: ptychography at a free-electron laser, holographic imaging at a storage ring and preliminary tests on X-ray photon correlation spectroscopy. The detector performed remarkably well in terms of spatial resolution achievable in the sample plane, owing to its small pixel size, large active area and very large dynamic range; but also in terms of its frame rate, which is significantly faster than traditional CCDs. In particular, it is the combination of these features which makes PERCIVAL an attractive option for soft X-ray science.

[Pharmacological treatment in uncertainty times: Hydroxychloroquine/chloroquine use in the COVID-19 treatment]. / Tratamiento farmacológico en tiempos de incertidumbre: uso de la hidroxicloroquina/cloroquina en el tratamiento de COVID-19.

BACKGROUND AND OBJECTIVES: In this moments, of extreme gravity in which we find ourselves, and in the uncertainty face about the most effective treatment against COVID-19 disease and with the aim of find the evidence that support the chloroquine/hydroxychloroquine use recommendation to treat COVID-19 disease, a systematic review of published studies and RCT studies publishes until April 28, 2020 was carried out. MATERIAL AND METHODS: A systematic search was carried out in PubMed with the keywords COVID-19 and their synonyms and hydroxychloroquine/chloroquine. The data selection and extraction was elaborated by two researchers, independently. The results were discussed with a Primary Care physicians clinical group and the results were synthesized using GRADE methodology. RESULTS: A good quality systematic review was found that includes articles with a high risk of bias. And 8 EC launched that will produce results beyond May 2020. CONCLUSIONS: Although the conclusions of the systematic review generate a low confidence in the results, and the clinical variables that show benefit are intermediate variables, the side effects are acceptable and could be minimized with the use of QT lengthening risk tools, so it is could make a weak recommendation in favor of the use of chloroquine/hydroxychloroquine in patients with mild-moderate stage COVID-19.

Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces.

The air-water interface is ubiquitous in nature, as manifested in the form of the surfaces of oceans, lakes, and atmospheric aerosols. The aerosol interface, in particular, can play a crucial role in atmospheric chemistry. The adsorption of atmospheric species onto and into aerosols modifies their concentrations and chemistries. Moreover, the aerosol phase allows otherwise unlikely solution-phase chemistry to occur in the atmosphere. The effect of the air-water interface on these processes is not entirely known. This review summarizes recent theoretical investigations of the interactions of atmosphere species with the air-water interface, including reactant adsorption, photochemistry, and the spectroscopy of reactants at the water surface, with an emphasis on understanding differences between interfacial chemistries and the chemistries in both bulk solution and the gas phase. The results discussed here enable an understanding of fundamental concepts that lead to potential air-water interface effects, providing a framework to understand the effects of water surfaces on our atmosphere.

Diagnosis of Sarcopenia in Long-Term Care Homes for the Elderly: the Sensitivity and Specificity of Two Simplified Algorithms with Respect to the EWGSOP Consensus.

OBJECTIVE: To analyze the prevalence of sarcopenia in elderly care homes using the algorithm of the European Working Group on Sarcopenia in Older People (EWGSOP) and to evaluate the applicability, sensitivity, and specificity of two simplified algorithms that do not include gait speed measurement. DESIGN: Cross-sectional study. SETTING: Long-term care homes. PARTICIPANTS: 249 residents (187 females and 62 males) with a mean age of 84.9 ± 6.7 years (range, 70-106 yrs). MEASUREMENTS: Cognitive impairment was evaluated with the Pfeiffer test, functional capacity with the Barthel index, walking ability by the Functional Ambulation Classification, muscle mass by bioelectrical impedance analysis, muscle strength by handgrip dynamometry and, gait speed over a distance of 4 m. Sarcopenia was assessed using the EWGSOP-recommended algorithm and two simplified algorithms (A and B). Algorithms A and B were validated with respect to the EWGSOP algorithm using the MacNemar test and obtaining the sensitivity and specificity, kappa coefficient, and area under the receiver operating characteristic curve (AUC). RESULTS: Total or severe dependence was recorded in 67% of the 249 residents, severe or moderate cognitive impairment in 64%, inability to walk in 49%, and capacity to walk only with the aid of an ambulator or two people in 21%. The prevalence of sarcopenia was 63.0% by the EWGSOP algorithm, 62.9% by algorithm A and 63.2% by algorithm B (P = 1.000); 143 participants were diagnosed with sarcopenia by all three methods (P =1.000, K = 1.000). CONCLUSION: Further studies that include residents with functional and/or cognitive impairment are required to validate these results, comparing the diagnostic performance of the EGWSOP algorithm with that of the simplified algorithms validated in the present report.

Coherent X-ray beam metrology using 2D high-resolution Fresnel-diffraction analysis.

Direct metrology of coherent short-wavelength beamlines is important for obtaining operational beam characteristics at the experimental site. However, since beam-time limitation imposes fast metrology procedures, a multi-parametric metrology from as low as a single shot is desirable. Here a two-dimensional (2D) procedure based on high-resolution Fresnel diffraction analysis is discussed and applied, which allowed an efficient and detailed beamline characterization at the SACLA XFEL. So far, the potential of Fresnel diffraction for beamline metrology has not been fully exploited because its high-frequency fringes could be only partly resolved with ordinary pixel-limited detectors. Using the high-spatial-frequency imaging capability of an irradiated LiF crystal, 2D information of the coherence degree, beam divergence and beam quality factor M2 were retrieved from simple diffraction patterns. The developed beam metrology was validated with a laboratory reference laser, and then successfully applied at a beamline facility, in agreement with the source specifications.

A novel landscape genetic approach demonstrates the effects of human disturbance on the Udzungwa red colobus monkey (Procolobus gordonorum).

A comprehensive understanding of how human disturbance affects tropical forest ecosystems is critical for the mitigation of future losses in global biodiversity. Although many genetic studies of tropical forest fragmentation have been conducted to provide insight into this issue, relatively few have incorporated landscape data to explicitly test the effects of human disturbance on genetic differentiation among populations. In this study, we use a newly developed landscape genetic approach that relies on a genetic algorithm to simultaneously optimize resistance surfaces to investigate the effects of human disturbance in the Udzungwa Mountains of Tanzania, which is an important part of a universally recognized biodiversity hotspot. Our study species is the endangered Udzungwa red colobus monkey (Procolobus gordonorum), which is endemic to the Udzungwa Mountains and a known indicator species that thrives in large and well-protected blocks of old growth forest. Population genetic analyses identified significant population structure among Udzungwa red colobus inhabiting different forest blocks, and Bayesian cluster analyses identified hierarchical structure. Our new method for creating composite landscape resistance models found that the combination of fire density on the landscape and distance to the nearest village best explains the genetic structure observed. These results demonstrate the effects that human activities are having in an area of high global conservation priority and suggest that this ecosystem is in a precarious state. Our study also illustrates the ability of our novel landscape genetic method to detect the impacts of relatively recent landscape features on a long-lived species.

Quality of life in patients with different constipation subtypes based on the Rome III criteria.

BACKGROUND: Functional constipation and irritable bowel syndrome with constipation are highly prevalent and affect the quality of life of those who suffer from them. AIMS: To evaluate quality of life in patients with functional constipation and irritable bowel disease in accordance with the Rome III criteria, using the PAC-QOL and SF-36 questionnaires. MATERIALS AND METHODS: A cross-sectional study was conducted using self-administered questionnaires. The PAC-QOL, SF-36, and Rome III constipation module questionnaires were applied to patients that complained of constipation at the outpatient clinic of a tertiary care hospital. The constipation subtypes were: functional constipation (no pain), irritable bowel syndrome with constipation (pain and/or discomfort ≥3 days/month), and unclassifiable constipation (pain ≤2 days/month). Data were summarized in proportions, and group comparisons were made between the scores of each of the areas of the PAC-QOL and SF-36 questionnaires using parametric tests (Student's t test and ANOVA). RESULTS: A total of 43 PAC-QOL surveys were analyzed, resulting in cases of irritable bowel syndrome with constipation (14%), functional constipation (37%), and unclassifiable constipation (49%). There were statistically significant differences (P<.05) in Physical discomfort (irritable bowel syndrome with constipation vs. functional constipation and unclassifiable constipation vs. irritable bowel syndrome with constipation), Worries and concerns (irritable bowel syndrome with constipation vs. functional constipation), and Treatment satisfaction (irritable bowel syndrome with constipation vs. functional constipation and unclassifiable constipation vs. irritable bowel syndrome with constipation). A total of 93 SF-36 questionnaires were analyzed, describing cases of irritable bowel syndrome with constipation (23%), functional constipation (27%), and unclassifiable constipation (51%). Lower physical energy was found in relation to irritable bowel syndrome with constipation vs. functional constipation (P<.0221) and unclassifiable constipation (P<.0086), respectively, and there was greater physical pain in the cases of irritable bowel syndrome with constipation vs. unclassifiable constipation (P<.0362). CONCLUSIONS: Differences in quality of life of patients presenting with constipation subtypes were identified using the PAC-QOL and SF-36 questionnaires. The patients that had the irritable bowel syndrome with constipation subtype experienced poorer quality of life in all the evaluated domains.

Nutritional status in chronically-ill elderly patients. Is it related to quality of life?

OBJECTIVE: The aim of this study is to assess the quality of life in chronically-ill elderly patients and its relationship with parameters concerning the patients' nutritional status. DESIGN: A cross-sectional study. SETTING: Primary health-care centres in Jaen, Spain. PARTICIPANTS: A total of 168 chronically-ill elderly outpatients aged from 65 to 89 years. MEASUREMENTS: Quality of life was measured using the World Health Organization Quality of Life (WHOQOL-BREF) questionnaire. A nutritional assessment was undertaken including socio-demographic variables, anthropometric measurements (body-mass index and calf circumference), functional evaluation (Barthel index and Folstein mini-mental status test) and a dietetic questionnaire. The mini-nutritional assessment test was used as an assessment tool to detect nutritional risk. RESULTS: Quality of life in chronically-ill elderly subjects, as determined by the WHOQOL-BREF questionnaire, which diminishes with age, is independent of anthropometric parameters and a statistically significant difference was found between gender, socio-demographic characteristics, functional capacity, nutritional status and the kind of chronic disease (p<0.05). CONCLUSION: The relationship between the quality of life with the patients' socio-demographic characteristics, functional capacity and nutritional status underlines the importance of taking these factors into account in the management of chronically ill patients, especially women.

[Nutritional status in elderly patients with a hip fracture]. / Estado nutricional en ancianos con fractura de cadera.

BACKGROUND AND OBJECTIVE: Undernutrition is very common in elderly patients with a hip fracture. Malnutrition is associated with increased risk of complications after surgery. Few data exist about the presence of nutritional risk in these patients. The aim of this study was to evaluate the prevalence of undernutrition and the nutritional risk in elderly patients with a hip fracture admitted to a hospital. PATIENTS AND METHOD: A cross sectional study assessing the nutritional status of 80 patients with hip fracture (mean age 80 years) was carried out. Functional capacity, anthropometric measurements, biochemical markers and dietary intake were evaluated. The Mini Nutritional Assessment test has been used to detect nutritional risk. RESULTS: 8.8% of patients were undernourished. 43.7% at risk of malnutrition and 47.5% well-nourished according to MNA test. If only BMI was considered the prevalence of malnutrition was 5%. Energy and micronutrient intake was low and could contribute to the development of complications after surgery. CONCLUSIONS: Our study shows a high prevalence of nutritional risk in elderly patients with a hip fracture. The inclusion of MNA in the preoperative evaluation could contribute to a better nutritional intervention during their stay in the hospital and to provide specific dietary advices to avoid malnutrition after surgery.

Does bariatric surgery improve the patient's quality of life?

OBJECTIVE: The aim of this investigation was to assess the effect of malabsorptive bariatric surgery (BS) on the quality of life (QoL), applying the Nottingham Health Profile (NHP) and the bariatric analysis and reporting outcome system (BAROS). DESIGN: A prospective cohort study was performed in 100 adult patients (> 18 years) undergoing bariatric surgery by malabsorptive technique for one year. RESEARCH METHODS AND PROCEDURES: Patients were monitored from the beginning of the BS program until a year after the intervention, applying the NHP and the BAROS test. At baseline, the mean weight of the women was 132 ± 22 kg and the Body Mass Index (BMI) was 50.7 kg/m². RESULTS: The values obtained from different areas applying the NHP questionnaire showed statistical significant differences (p < 0.001) with respect to baseline values. According to the BAROS test, 48% of patients lost 25-49% of weight excess and 80.8% had resolved major comorbidities at 1 yr. According to the Moorehead-Ardelt QoL score, there were major improvements in employment and self-esteem in 89% and 87% of patients, respectively, and improvements in physical activity, sexual and social relationships. According to the total mean BAROS score, the outcome was considered "very good". CONCLUSION: NHP and BAROS questionnaires appear to be useful and easily applicable tools to assess the QoL of obese patients.

Theoretical kinetic study of the reactions of cycloalkylperoxy radicals.

Reactions of alkyl radicals with oxygen are key reactions in the low-temperature oxidation of hydrocarbons, but they have not been extensively studied yet in the case of cycloalkanes. Isomerizations of cycloalkylperoxy radicals and formation of cyclic ethers are especially important. In the present work, a theoretical study of the gas-phase reactions of cyclopentylperoxy and cyclohexylperoxy radicals has been carried out by means of quantum chemical calculations at the CBS-QB3 level. Computations on cyclopentylperoxy decomposition pathways are reported here for the first time. Thermochemical data have been obtained by means of isodesmic reactions, and the contribution of hindered rotors has been explicitly taken into account. Transition state theory has been used to calculate rate constants for all the elementary reactions. Three-parameter Arrhenius expressions have been derived in the temperature range 300-1000 K. Tunneling effects have been accounted for in the case of H-atom transfers. Our results compare well with experimental data and previous calculations available in the literature. In particular, the predicted rate constants for processes involving cyclohexylperoxy radicals, which have been introduced in a reaction mechanism scheme proposed before, exhibit excellent agreement with experiments at low and intermediate temperatures.

Theoretical kinetic study of thermal unimolecular decomposition of cyclic alkyl radicals.

Whereas many studies have been reported on the reactions of aliphatic hydrocarbons, the chemistry of cyclic hydrocarbons has not been explored extensively. In the present work, a theoretical study of the gas-phase unimolecular decomposition of cyclic alkyl radicals was performed by means of quantum chemical calculations at the CBS-QB3 level of theory. Energy barriers and high-pressure-limit rate constants were calculated systematically. Thermochemical data were obtained from isodesmic reactions, and the contribution of hindered rotors was taken into account. Classical transition state theory was used to calculate rate constants. The effect of tunneling was taken into account in the case of CH bond breaking. Three-parameter Arrhenius expressions were derived in the temperature range of 500-2000 K at atmospheric pressure, and the CC and CH bond breaking reactions were studied for cyclic alkyl radicals with a ring size ranging from three to seven carbon atoms, with and without a lateral alkyl chain. For the ring-opening reactions, the results clearly show an increase of the activation energy as the pi bond is being formed in the ring (endo ring opening) in contrast to the cases in which the pi bond is formed on the side chain (exo ring opening). These results are supported by analyses of the electronic charge density that were performed with Atoms in Molecules (AIM) theory. For all cycloalkyl radicals considered, CH bond breaking exhibits larger activation energies than CC bond breaking, except for cyclopentyl for which the ring-opening and H-loss reactions are competitive over the range of temperatures studied. The theoretical results compare rather well with the experimental data available in the literature. Evans-Polanyi correlations for CC and CH beta-scissions in alkyl and cycloalkyl free radicals were derived. The results highlight two different types of behavior depending on the strain energy in the reactant.

The structure of chlorophyll a-water complexes: insights from quantum chemistry calculations.

Computations show that chlorophyll a is able to coordinate a maximum of two water molecules in hydrophobic media that form a bridge between the Mg atom and the methyl ester carbonyl group.

Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations.

This work reports a theoretical study of the gas-phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the main routes for the decomposition of the biradicals formed have been investigated at the CBS-QB3 level of theory. Thermochemical data(DeltaHf(o), S(o), Cp(o)) for all the involved species have been obtained by means of isodesmic reactions. The contribution of hindered rotors has also been included. Activation barriers of each reaction have been analyzed to assess the energetically most favorable pathways for the decomposition of biradicals. Rate constants have been derived for all elementary reactions using transition-state theory at 1 atm and temperatures ranging from 600 to 2000 K. Global rate constant for the decomposition of the cyclic alkanes in molecular products have been calculated. Comparison between calculated and experimental results allowed us to validate the theoretical approach. An important result is that the rotational barriers between the conformers, which are usually neglected, are of importance in decomposition rate of the largest biradicals. Ring strain energies (RSE) in transition states for ring opening have been estimated and show that the main part of RSE contained in the cyclic reactants is removed upon the activation process.