Electronic Descriptors for Supervised Spectroscopic Predictions

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled Cluster) or TDDFT methods are commonly used by the quantum chemistry community to compute these properties. In this work, we propose a (supervised) Machine Learning approach to model the absorption spectra of organic molecules. Several supervised ML methods have been tested such as Kernel Ridge Regression (KRR), Multiperceptron Neural Networs (MLP) and Convolutional Neural Networks. The use of only geometrical descriptors (e.g. Coulomb Matrix) proved to be insufficient for an accurate training. Inspired on the TDDFT theory, we propose to use a set of electronic descriptors obtained from low-cost DFT methods: orbital energy differences, transition dipole moment between occupied and unoccupied Kohn-Sham orbitals and charge-transfer character of mono-excitations. We demonstrate that with this electronic descriptors and the use of Neural Networks we can predict not only a density of excited states, but also getting very good estimation of the absorption spectrum and charge-transfer character of the electronic excited states, reaching results close to the chemical accuracy (~2 kcal/mol or ~0.1eV)

Hidrelétrica no rio Cotingo: quatro décadas na pseudo-agenda política de Roraima

The objective of this research is to build a historical panorama and to accomplish analyzes including the four decades of discussions about the energetical policies of the state of Roraima. In the last 40 years, the exploitation of the hydric resources of the basin of the river Cotingo produced projects, it created discussions, in the electoral periods it turned priority in the political calendar of the state and, although, being considered the redemption of Roraima (Agostinho, 2001), but the projects are still only projects. A lot was spoken and just a little was done. Roraima 2011, once again Cotingo is forgotten, and the “priority” now is the construction of the Bem-Querer hydroelectric on the waters of the Branco river.O objetivo desta pesquisa é construir um panorama histórico e realizar analise abrangendo as quatro décadas de discussões sobre a política energética do estado de Roraima. Nos últimos 40 anos, a exploração dos recursos hídricos da bacia do rio Cotingo produziu projetos, gerou discussões, nos períodos eleitorais virou prioridade na agenda política do estado e, mesmo sendo considerada a redenção de Roraima (Agostinho, 2001), não saiu do papel. Muito se falou e pouco se fez. Roraima 2011, mais uma vez Cotingo está esquecido, e a “prioridade” agora é construção da hidrelétrica do Bem-Querer nas águas do rio Branco

Os profissionais de informação nos arquivos municipais em Portugal: identificação e caraterização

Prefácio: Rodrigo FurtadoEsta publicação é financiada por Fundos Nacionais através da FCT – Fundação para a Ciência e a Tecnologia, I.P., no âmbito do projecto UIDB/00019/2020info:eu-repo/semantics/submittedVersio

Following the trail: factors underlying the sudden expansion of the Egyptian mongoose (Herpestes ichneumon) in Portugal

Species range-limits are influenced by a combination of several factors. In our study we aimed to unveil the drivers underlying the expansion of the Egyptian mongoose in Portugal, a carnivore that was confined to southern Portugal and largely increased its range during the last three decades. We evaluated the expansion of the species in three periods (1980- 1990, 1990-2000 and 2000-2010), by projecting the presence/absence data of the species in each temporal range and proposed four hypotheses to explain this sudden expansion associated to changes in the barrier effects of human infrastructure and topographic features, and in the availability of suitable areas due to climate change or land use. An exploratory analysis was made using Spearman rank correlation, followed by a hierarchical partitioning analysis to select uncorrelated potential explanatory variables associated with the different hypotheses. We then ran Generalized Linear Models (GLM) for every period for each hypothesis and for every combination of hypotheses. Our main findings suggest that dynamic transitions of land-use coupled with temperature and rainfall variations over the decades are the main drivers promoting the mongoose expansion. The geographic barriers and the human infrastructures functioned as barriers for mongoose expansion and have shaped its distribution. The expansion of the Egyptian mongoose across the Portuguese territory was due to a variety of factors. Our results suggest a rapid shift in species range in response to land-use and climate changes, underlining the close link between species ranges and a changing environment

Combined pretreatment by ultrasound and struvite precipitation of raw substrates: a strategy to overcome C/N ratio unbalance in nitrogen-rich anaerobic co-digestion systems

The present study aimed to optimize the struvite chemical precipitation process in nitrogenrich anaerobic co-digestion systems. Struvite precipitation experiments were carried out using a mixture of cattle slurry liquid fraction and sewage sludge, with and without ultrasound pretreatment. Marine salt or MgCl2 were used as magnesium source in NH4 + :Mg2+ stoichiometric proportions of 1:1.5 and 1:3. Under the tested conditions, ammonium nitrogen and orthophosphate were removed from the mixed liquor with a maximum observed efficiency of 43% and 92%, respectively, when the ultrasound treatment was applied prior to struvite precipitation, using MgCl2 as source of magnesium (NH4 + :Mg2+ of 1:3). The operating time was 40 min. Different pretreatments were tested prior to the biomethanization experiments, struvite precipitation, ultrasound, or a combination of both pretreatments. The application of ultrasound (with an energy input of 218 kJ L−1 ) and struvite precipitation (NH4 + :Mg2+ of 1:3) increased the methane content in the biogas by 82% and reduced hydraulic retention time by 28%, when compared to the anaerobic co-digestion assays without pretreatment. The hydrolytic pretreatment increased the bioavailability of nitrogen by 5%, thus enhancing the removal efficiency of ammonium nitrogen by 20%. Consequently, an increase in the carbon to nitrogen ratio was observed, favoring the methanogenesis process.6B1D-516F-1A2A | Luís Miguel Cortez Mesquita de BritoN/

Combined pretreatment by ultrasound and struvite precipitation of raw substrates: a strategy to overcome C/N ratio unbalance in nitrogen-rich anaerobic co-digestion systems

The present study aimed to optimize the struvite chemical precipitation process in nitrogen-rich anaerobic co-digestion systems. Struvite precipitation experiments were carried out using a mixture of cattle slurry liquid fraction and sewage sludge, with and without ultrasound pretreatment. Marine salt or MgCl2 were used as magnesium source in NH4+:Mg2+ stoichiometric proportions of 1:1.5 and 1:3. Under the tested conditions, ammonium nitrogen and orthophosphate were removed from the mixed liquor with a maximum observed efficiency of 43% and 92%, respectively, when the ultrasound treatment was applied prior to struvite precipitation, using MgCl2 as source of magnesium (NH4+:Mg2+ of 1:3). The operating time was 40 min. Different pretreatments were tested prior to the biomethanization experiments, struvite precipitation, ultrasound, or a combination of both pretreatments. The application of ultrasound (with an energy input of 218 kJ L?1) and struvite precipitation (NH4+:Mg2+ of 1:3) increased the methane content in the biogas by 82% and reduced hydraulic retention time by 28%, when compared to the anaerobic co-digestion assays without pretreatment. The hydrolytic pretreatment increased the bioavailability of nitrogen by 5%, thus enhancing the removal efficiency of ammonium nitrogen by 20%. Consequently, an increase in the carbon to nitrogen ratio was observed, favoring the methanogenesis process.This research was funded by the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq—Brazil) grant number GDE 201469/2014-6, which is gratefully acknowledged.info:eu-repo/semantics/publishedVersio

Altered Hypercoagulability Factors in Patients with Chronic Chagas Disease: Potential Biomarkers of Therapeutic. Response

Thromboembolic events were described in patients with Chagas disease without cardiomyopathy. We aim to confirm if there is a hypercoagulable state in these patients and to determine if there is an early normalization of hemostasis factors after antiparasitic treatment. Ninety-nine individuals from Chagas disease-endemic areas were classified in two groups: G1, with T.cruzi infection (n = 56); G2, healthy individuals (n = 43). Twenty-four hemostasis factors were measured at baseline. G1 patients treated with benznidazole were followed for 36 months, recording clinical parameters and performance of conventional serology, chemiluminescent enzyme-linked immunosorbent assay (trypomastigote-derived glycosylphosphatidylinositol-anchored mucins), quantitative polymerase chain reaction, and hemostasis tests every 6-month visits. Prothrombin fragment 1+2 (F1+2) and endogenous thrombin potential (ETP) were abnormally expressed in 77% and 50% of infected patients at baseline but returned to and remained at normal levels shortly after treatment in 76% and 96% of cases, respectively. Plasmin-antiplasmin complexes (PAP) were altered before treatment in 32% of G1 patients but normalized in 94% of cases several months after treatment. None of the patients with normal F1+2 values during follow-up had a positive qRT-PCR result, but 3/24 patients (13%) with normal ETP values did. In a percentage of chronic T. cruzi infected patients treated with benznidazole, altered coagulation markers returned into normal levels. F1+2, ETP and PAP could be useful markers for assessing sustained response to benznidazole

Avaliação da regeneração óssea através da utilização do L-PRF em cirurgia perirradicular associada a obturação retrógrada: Evaluation of bone regeneration using L-PRF in periradicular surgery associated with retrograde obturation

Biofilmes estão entre as causas de falhas endodônticas. Mesmo o tratamento endodôntico mais bem executado pode falhar, quando a infecção é persistente ao tratamento ou quando micro-organismos estão localizados em áreas inacessíveis, como a superfície externa do ápice radicular. O manejo de uma infecção extra-radicular é um procedimento desafiador que requer intervenção cirúrgica. Regeneração óssea com concentrado plaquetário de segunda geração, fibrina rica em plaquetas (A-PRF), foram utilizados e exames tomográficos foram realizados para comparar se houver formação óssea relevante em um período de 6 meses. Este relato descreve uma paciente com lesão periapical que necessitou de cirurgia apical. Uma mulher de 40 anos foi encaminhada ao Departamento de Endodontia, da Universidade Severino Sombra, com queixa de dor e inchaço localizado. A paciente recebeu tratamento endodôntico convencional dos canais radiculares dos elementos #21 e #22 e após a verificação da persistência da lesão, retratamento 2 anos depois. O objetivo deste estudo foi avaliar se a Fibrina Rica em Plaquetas pôde promover estimulação e aceleração da cicatrização óssea e dos tecidos moles devido à liberação contínua de fatores de crescimento e proteínas, fornecendo as necessidades bioquímicas essenciais para uma cicatrização fisiológica da ferida e processos reparativos dos tecidos envolvidos

Frequency, risk factors, and outcomes of hospital readmissions of COVID-19 patients

To determine the proportion of patients with COVID-19 who were readmitted to the hospital and the most common causes and the factors associated with readmission. Multicenter nationwide cohort study in Spain. Patients included in the study were admitted to 147 hospitals from March 1 to April 30, 2020. Readmission was defined as a new hospital admission during the 30 days after discharge. Emergency department visits after discharge were not considered readmission. During the study period 8392 patients were admitted to hospitals participating in the SEMI-COVID-19 network. 298 patients (4.2%) out of 7137 patients were readmitted after being discharged. 1541 (17.7%) died during the index admission and 35 died during hospital readmission (11.7%, p = 0.007). The median time from discharge to readmission was 7 days (IQR 3-15 days). The most frequent causes of hospital readmission were worsening of previous pneumonia (54%), bacterial infection (13%), venous thromboembolism (5%), and heart failure (5%). Age [odds ratio (OR): 1.02; 95% confident interval (95% CI): 1.01-1.03], age-adjusted Charlson comorbidity index score (OR: 1.13; 95% CI: 1.06-1.21), chronic obstructive pulmonary disease (OR: 1.84; 95% CI: 1.26-2.69), asthma (OR: 1.52; 95% CI: 1.04-2.22), hemoglobin level at admission (OR: 0.92; 95% CI: 0.86-0.99), ground-glass opacification at admission (OR: 0.86; 95% CI:0.76-0.98) and glucocorticoid treatment (OR: 1.29; 95% CI: 1.00-1.66) were independently associated with hospital readmission. The rate of readmission after hospital discharge for COVID-19 was low. Advanced age and comorbidity were associated with increased risk of readmission

Biochemical markers of bone turnover and clinical outcome in patients with renal cell and bladder carcinoma with bone metastases following treatment with zoledronic acid: The TUGAMO study

Background: Levels of bone turnover markers (BTM) might be correlated with outcome in terms of skeletal-related events (SRE), disease progression, and death in patients with bladder cancer (BC) and renal cell carcinoma (RCC) with bone metastases (BM). We try to evaluate this possible correlation in patients who receive treatment with zoledronic acid (ZOL). Methods: This observational, prospective, and multicenter study analysed BTM and clinical outcome in these patients. Serum levels of bone alkaline phosphatase (BALP), procollagen type I amino-terminal propeptide (PINP), and beta-isomer of carboxyterminal telopeptide of type I collagen (b-CTX) were analysed. Results: Patients with RCC who died or progressed had higher baseline b-CTX levels and those who experienced SRE during follow-up showed high baseline BALP levels. In BC, a poor rate of survival was related with high baseline b-CTX and BALP levels, and new SRE with increased PINP levels. Cox univariate analysis showed that b-CTX levels were associated with higher mortality and disease progression in RCC and higher mortality in BC. Bone alkaline phosphatase was associated with increased risk of premature SRE appearance in RCC and death in BC. Conclusion: Beta-isomer of carboxy-terminal telopeptide of type I collagen and BALP can be considered a complementary tool for prediction of clinical outcomes in patients with BC and RCC with BM treated with ZOLNovartis Oncology Spain for supporting this stud