High-throughput Quantum Chemistry: Empowering the Search for Molecular Candidates behind Unknown Spectral Signatures in Exoplanetary Atmospheres

The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability of high-resolution molecular spectroscopic data. However, due to its intensive and time-consuming generation process, at present, only on order 100 molecules have high-resolution spectroscopic data available, limiting new molecular detections. Using routine quantum chemistry calculations (i.e., scaled harmonic frequency calculations using the B97-1/def2-TZVPD model chemistry with median errors of 10cm-1), here we present a complementary high-throughput approach to rapidly generate approximate vibrational spectral data for 2743 molecules made from the biologically most important elements C, H, N, O, P and S. Though these data are not accurate enough to enable definitive molecular detections and does not seek to replace the need for high-resolution data, it has powerful applications in identifying potential molecular candidates responsible for unknown spectral features. We explore this application for the 4.1 micron (2439cm-1) feature in the atmospheric spectrum of WASP-39b, listing potential alternative molecular species responsible for this spectral line, together with SO2. Further applications of this big data compilation also include identifying molecules with strong absorption features that are likely detectable at quite low abundances, and training set for machine learning predictions of vibrational frequencies. Characterising exoplanetary atmospheres through molecular spectroscopy is essential to understand the planet's physico-chemical processes and likelihood of hosting life. Our rapidly generated quantum chemistry big data set will play a crucial role in supporting this understanding by giving directions into possible initial identifications of the more unusual molecules to emerge

Síntomas músculo esqueléticos relacionados carga física de trabajo de una empresa metalúrgicagica.

Musculoskeletal disorders related to work are potentially disabling, but still preventable. These are 3-4 times higher in some sectors when compared with general population. Objective: Detect the presence of musculoskeletal symptoms related to physical load in a metallurgical company. Methodology: Descriptive, correlational study in 20 workers at a metallurgical company in the industrial park at Guachené (Cauca), Colombia. To detect musculoskeletal symptoms Nordic questionnaire was applied. Frimat’s coefficient, during physical load, was assessed by pulse oximetry. The REBA (Rapid EntireBodyAssessment) method was used for the analysis of body positions. Results: Eighty five percent of workers were detected as having back musculoskeletal symptoms (P=0.069), hand, left wrist and right (P=0.85). We found a significant association between the Frimat’s coefficient of and the presence of musculoskeletal symptoms in the back (P=0.06). Conclusions: The prevalence of musculoskeletal symptoms related to the physical and postural assessment through the REBA method is indicating that this population, whcih belongs to the sector of metallurgy, is at risk for musculoskeletal disorders. Keywords: musculoskeletal symptoms, physical load (REBA,drudgeryof Frimat coefficient). Research line: Work medicine.Los desordenes músculoesqueléticos relacionados con el trabajo son potencialmente discapacitantes, pero aun así prevenibles. Estos se presentan con una frecuencia 3-4 veces más alta en algunos sectores cuando se comparan con los datos de la población general. Objetivo: Detectar la presencia de síntomas osteomusculares relacionados con la carga física en una empresa metalúrgica. Metodología: Estudio descriptivo, correlacional, en 20 trabajadores de una empresa del sector metalúrgico del parque industrial de Guachené (Cauca), Colombia. Para detectar síntomas osteomusculares se aplicó el cuestionario nórdico. Se determinó el coeficiente de Penosidad de Frimat, durante la carga física, por pulsometría. Para el análisis de las posiciones corporales se aplicó el método REBA (Rapid EntireBodyAssessment). Resultados: El 85% de los trabajadores presentaron sintomatología osteomuscular localizada en espalda (P=0.069), mano, muñeca izquierda y derecha (P=0.85). Se encontró una asociación significativa entre el coeficiente de Penosidad de Frimat y la presencia de síntomas osteomusculares en espalda (P=0.06). Conclusiones: la prevalencia de síntomas osteomusculares relacionado con la carga física y la valoración postural a través del método REBA, apunta a que esta población perteneciente al sector de la metalurgia se encuentra en riesgo de sufrir desordenes musculo esqueléticos

Computational Infrared Spectroscopy of 958 Phosphorus-Bearing Molecules

Phosphine is now well-established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exoplanet biosignature detections, it is important to spectroscopically detect the presence of phosphorus-bearing atmospheric molecules that could be involved in the chemical networks producing, destroying or reacting with phosphine. We start by enumerating phosphorus-bearing molecules (P-molecules) that could potentially be detected spectroscopically in planetary atmospheres and collecting all available spectral data. Gaseous P-molecules are rare, with speciation information scarce. Very few molecules have high accuracy spectral data from experiment or theory; instead, the best current spectral data was obtained using a high-throughput computational algorithm, RASCALL, relying on functional group theory to efficiently produce approximate spectral data for arbitrary molecules based on their component functional groups. Here, we present a high-throughput approach utilizing established computational quantum chemistry methods (CQC) to produce a database of approximate infrared spectra for 958 P-molecules. These data are of interest for astronomy and astrochemistry (importantly identifying potential ambiguities in molecular assignments), improving RASCALL's underlying data, big data spectral analysis and future machine learning applications. However, this data will probably not be sufficiently accurate for secure experimental detections of specific molecules within complex gaseous mixtures in laboratory or astronomy settings. We chose the strongly performing harmonic ωB97X-D/def2-SVPD model chemistry for all molecules and test the more sophisticated and time-consuming GVPT2 anharmonic model chemistry for 250 smaller molecules. Limitations to our automated approach, particularly for the less robust GVPT2 method, are considered along with pathways to future improvements. Our CQC calculations significantly improve on existing RASCALL data by providing quantitative intensities, new data in the fingerprint region (crucial for molecular identification) and higher frequency regions (overtones, combination bands), and improved data for fundamental transitions based on the specific chemical environment. As the spectroscopy of most P-molecules have never been studied outside RASCALL and this approach, the new data in this paper is the most accurate spectral data available for most P-molecules and represent a significant advance in the understanding of the spectroscopic behavior of these molecules.</jats:p

Why Are Outcomes Different for Registry Patients Enrolled Prospectively and Retrospectively? Insights from the Global Anticoagulant Registry in the FIELD-Atrial Fibrillation (GARFIELD-AF).

Background: Retrospective and prospective observational studies are designed to reflect real-world evidence on clinical practice, but can yield conflicting results. The GARFIELD-AF Registry includes both methods of enrolment and allows analysis of differences in patient characteristics and outcomes that may result. Methods and Results: Patients with atrial fibrillation (AF) and ≥1 risk factor for stroke at diagnosis of AF were recruited either retrospectively (n = 5069) or prospectively (n = 5501) from 19 countries and then followed prospectively. The retrospectively enrolled cohort comprised patients with established AF (for a least 6, and up to 24 months before enrolment), who were identified retrospectively (and baseline and partial follow-up data were collected from the emedical records) and then followed prospectively between 0-18 months (such that the total time of follow-up was 24 months; data collection Dec-2009 and Oct-2010). In the prospectively enrolled cohort, patients with newly diagnosed AF (≤6 weeks after diagnosis) were recruited between Mar-2010 and Oct-2011 and were followed for 24 months after enrolment. Differences between the cohorts were observed in clinical characteristics, including type of AF, stroke prevention strategies, and event rates. More patients in the retrospectively identified cohort received vitamin K antagonists (62.1% vs. 53.2%) and fewer received non-vitamin K oral anticoagulants (1.8% vs . 4.2%). All-cause mortality rates per 100 person-years during the prospective follow-up (starting the first study visit up to 1 year) were significantly lower in the retrospective than prospectively identified cohort (3.04 [95% CI 2.51 to 3.67] vs . 4.05 [95% CI 3.53 to 4.63]; p = 0.016). Conclusions: Interpretations of data from registries that aim to evaluate the characteristics and outcomes of patients with AF must take account of differences in registry design and the impact of recall bias and survivorship bias that is incurred with retrospective enrolment. Clinical Trial Registration: - URL: http://www.clinicaltrials.gov . Unique identifier for GARFIELD-AF (NCT01090362)

Risk profiles and one-year outcomes of patients with newly diagnosed atrial fibrillation in India: Insights from the GARFIELD-AF Registry.

BACKGROUND: The Global Anticoagulant Registry in the FIELD-Atrial Fibrillation (GARFIELD-AF) is an ongoing prospective noninterventional registry, which is providing important information on the baseline characteristics, treatment patterns, and 1-year outcomes in patients with newly diagnosed non-valvular atrial fibrillation (NVAF). This report describes data from Indian patients recruited in this registry. METHODS AND RESULTS: A total of 52,014 patients with newly diagnosed AF were enrolled globally; of these, 1388 patients were recruited from 26 sites within India (2012-2016). In India, the mean age was 65.8 years at diagnosis of NVAF. Hypertension was the most prevalent risk factor for AF, present in 68.5% of patients from India and in 76.3% of patients globally (P < 0.001). Diabetes and coronary artery disease (CAD) were prevalent in 36.2% and 28.1% of patients as compared with global prevalence of 22.2% and 21.6%, respectively (P < 0.001 for both). Antiplatelet therapy was the most common antithrombotic treatment in India. With increasing stroke risk, however, patients were more likely to receive oral anticoagulant therapy [mainly vitamin K antagonist (VKA)], but average international normalized ratio (INR) was lower among Indian patients [median INR value 1.6 (interquartile range {IQR}: 1.3-2.3) versus 2.3 (IQR 1.8-2.8) (P < 0.001)]. Compared with other countries, patients from India had markedly higher rates of all-cause mortality [7.68 per 100 person-years (95% confidence interval 6.32-9.35) vs 4.34 (4.16-4.53), P < 0.0001], while rates of stroke/systemic embolism and major bleeding were lower after 1 year of follow-up. CONCLUSION: Compared to previously published registries from India, the GARFIELD-AF registry describes clinical profiles and outcomes in Indian patients with AF of a different etiology. The registry data show that compared to the rest of the world, Indian AF patients are younger in age and have more diabetes and CAD. Patients with a higher stroke risk are more likely to receive anticoagulation therapy with VKA but are underdosed compared with the global average in the GARFIELD-AF. CLINICAL TRIAL REGISTRATION-URL: http://www.clinicaltrials.gov. Unique identifier: NCT01090362

Reducing the environmental impact of surgery on a global scale: systematic review and co-prioritization with healthcare workers in 132 countries

Abstract Background Healthcare cannot achieve net-zero carbon without addressing operating theatres. The aim of this study was to prioritize feasible interventions to reduce the environmental impact of operating theatres. Methods This study adopted a four-phase Delphi consensus co-prioritization methodology. In phase 1, a systematic review of published interventions and global consultation of perioperative healthcare professionals were used to longlist interventions. In phase 2, iterative thematic analysis consolidated comparable interventions into a shortlist. In phase 3, the shortlist was co-prioritized based on patient and clinician views on acceptability, feasibility, and safety. In phase 4, ranked lists of interventions were presented by their relevance to high-income countries and low–middle-income countries. Results In phase 1, 43 interventions were identified, which had low uptake in practice according to 3042 professionals globally. In phase 2, a shortlist of 15 intervention domains was generated. In phase 3, interventions were deemed acceptable for more than 90 per cent of patients except for reducing general anaesthesia (84 per cent) and re-sterilization of ‘single-use’ consumables (86 per cent). In phase 4, the top three shortlisted interventions for high-income countries were: introducing recycling; reducing use of anaesthetic gases; and appropriate clinical waste processing. In phase 4, the top three shortlisted interventions for low–middle-income countries were: introducing reusable surgical devices; reducing use of consumables; and reducing the use of general anaesthesia. Conclusion This is a step toward environmentally sustainable operating environments with actionable interventions applicable to both high– and low–middle–income countries

Síntomas músculo esqueléticos relacionados carga física de trabajo de una empresa metalúrgicagica.

Musculoskeletal disorders related to work are potentially disabling, but still preventable. These are 3-4 times higher in some sectors when compared with general population. Objective: Detect the presence of musculoskeletal symptoms related to physical load in a metallurgical company. Methodology: Descriptive, correlational study in 20 workers at a metallurgical company in the industrial park at Guachené (Cauca), Colombia. To detect musculoskeletal symptoms Nordic questionnaire was applied. Frimat’s coefficient, during physical load, was assessed by pulse oximetry. The REBA (Rapid EntireBodyAssessment) method was used for the analysis of body positions. Results: Eighty five percent of workers were detected as having back musculoskeletal symptoms (P=0.069), hand, left wrist and right (P=0.85). We found a significant association between the Frimat’s coefficient of and the presence of musculoskeletal symptoms in the back (P=0.06). Conclusions: The prevalence of musculoskeletal symptoms related to the physical and postural assessment through the REBA method is indicating that this population, whcih belongs to the sector of metallurgy, is at risk for musculoskeletal disorders. Keywords: musculoskeletal symptoms, physical load (REBA,drudgeryof Frimat coefficient). Research line: Work medicine.Los desordenes músculoesqueléticos relacionados con el trabajo son potencialmente discapacitantes, pero aun así prevenibles. Estos se presentan con una frecuencia 3-4 veces más alta en algunos sectores cuando se comparan con los datos de la población general. Objetivo: Detectar la presencia de síntomas osteomusculares relacionados con la carga física en una empresa metalúrgica. Metodología: Estudio descriptivo, correlacional, en 20 trabajadores de una empresa del sector metalúrgico del parque industrial de Guachené (Cauca), Colombia. Para detectar síntomas osteomusculares se aplicó el cuestionario nórdico. Se determinó el coeficiente de Penosidad de Frimat, durante la carga física, por pulsometría. Para el análisis de las posiciones corporales se aplicó el método REBA (Rapid EntireBodyAssessment). Resultados: El 85% de los trabajadores presentaron sintomatología osteomuscular localizada en espalda (P=0.069), mano, muñeca izquierda y derecha (P=0.85). Se encontró una asociación significativa entre el coeficiente de Penosidad de Frimat y la presencia de síntomas osteomusculares en espalda (P=0.06). Conclusiones: la prevalencia de síntomas osteomusculares relacionado con la carga física y la valoración postural a través del método REBA, apunta a que esta población perteneciente al sector de la metalurgia se encuentra en riesgo de sufrir desordenes musculo esqueléticos

Síntomas Musculo Esqueléticos Relacionados Carga Física de Trabajo de una Empresa Metalúrgica.

Musculoskeletal disorders related to work are potentially disabling, but still preventable. These are 3-4 times higher in some sectors when compared with general population. The purpose of this research is to detect the presence of musculoskeletal symptoms related to physical load in a metallurgical company. Methodology: Descriptive, correlational study in 20 workers at a metallurgical company in the industrial park at Guachené (Cauca), Colombia. To detect musculoskeletal symptoms Nordic questionnaire was applied. Frimat’s coefficient, during physical load, was assessed by pulse oximetry. The REBA (Rapid EntireBodyAssessment) method was used for the analysis of body positions. Results: Eighty five percent of workers were detected as having back musculoskeletal symptoms (P=0.069), hand, left wrist and right (P=0.85). We found a significant association between the Frimat’s coefficient of and the presence of musculoskeletal symptoms in the back (P=0.06). Conclusions: The prevalence of musculoskeletal symptoms related to the physical and postural assessment through the REBA method is indicating that this population, whcih belongs to the sector of metallurgy, is at risk for musculoskeletal disorders. Keywords: musculoskeletal symptoms, physical load (REBA,drudgeryof Frimat coefficient). Research line: Work medicine.Los desordenes músculoesqueléticos relacionados con el trabajo son potencialmente discapacitantes, pero aun así prevenibles. Estos se presentan con una frecuencia 3-4 veces más alta en algunos sectores cuando se comparan con los datos de la población general. El propósito de este trabajo de investigación es detectar la presencia de síntomas osteomusculares relacionados con la carga física en una empresa metalúrgica.Metodología: Estudio descriptivo, correlacional, en 20 trabajadores de una empresa del sector metalúrgico del parque industrial de Guachené (Cauca), Colombia. Para detectar síntomas osteomusculares se aplicó el cuestionario nórdico. Se determinó el coeficiente de Penosidad de Frimat, durante la carga física, por pulsometría. Para el análisis de las posiciones corporales se aplicó el método REBA (Rapid EntireBodyAssessment). Resultados: El 85% de los trabajadores presentaron sintomatología osteomuscular localizada en espalda (P=0.069), mano, muñeca izquierda y derecha (P=0.85). Se encontró una asociación significativa entre el coeficiente de Penosidad de Frimat y la presencia de síntomas osteomusculares en espalda (P=0.06). Conclusiones: la prevalencia de síntomas osteomusculares relacionado con la carga física y la valoración postural a través del método REBA, apunta a que esta población perteneciente al sector de la metalurgia se encuentra en riesgo de sufrir desordenes musculo esqueléticos

Alta tasa de afectación cardiaca en pacientes colombianos con enfermedad de Kawasaki

Kawasaki disease (KD) is a systemic vasculitis, whose main complication is the coronary arteries involvement. This was a retrospective study in which 48 Colombian KD patients were included, and the rate and associated factors to cardiac involvement were investigated. The mean time from the first symptom until the diagnosis was 10.5 days. Cardiac involvement was registered in 13 (27%) patients, of whom 10 presented with coronary disease and 3 with a different cardiac manifestations. Forty-one patients (85.4%) received IV immunoglobulin. By multivariate analysis, the patient's age (OR: 0.91, 95% CI: 0.85–0.98, p = 0.01) and the lapse of time between onset of symptoms and diagnosis (OR: 1.21, 95% CI: 1.05–1.41, p = 0.01) were associated factors influencing cardiac involvement and coronary disease, respectively. The high rate of cardiac compromise in Colombian patients agrees with that observed in other Latin American populations. © 2009 Asociación Colombiana de Reumatologí