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El presente escrito tiene por objetivo demostrar que la relación entre la teología de la prosperidad, que se toma aquí específicamente en su expresión neopentecostal, y el neoliberalismo, entendido desde su dimensión de fuerza productora de subjetividad, se ha fortalecido dentro del actual marco de reproducción sistémica del capitalismo. Para esto se divide el escrito en tres partes: la primera, que se encarga de exponer conceptualmente el neopentecostalismo; la segunda, donde se expone la teología de la prosperidad; y, por último, aquella que trabaja la manera en que el fenómeno religioso neopentecostal, como ejemplo de fe de la prosperidad, se vincula con el neoliberalismo. De este modo, y a partir del método documental-bibliográfico, se puede evidenciar cómo es que el actual viraje del capitalismo se dirige hacia ciertas prácticas y discursos religiosos, de modo que pueda capturarlos y volverlos a su favor, ya que dichas prácticas y discursos permiten, entre otras cosas, una alternativa para curar, momentáneamente, el sufrimiento subjetivo que padece el Homo oeconomicus por vivir como manda el sistema.

The purpose of this paper is to demonstrate the relationship theology of prosperity, which is specifically taken in its neo-Pentecostal expression, and neoliberalism as necessary within the current framework of systemic reproduction of capitalism. For this, the writing is divided into three parts: the first, which is responsible for conceptually exposing neo-Pentecostalism; the second, where the theology of prosperity is exposed; and, finally, the one that works on the way in which the neo-Pentecostal religious phenomenon, as an example of faith in prosperity, is linked to neoliberalism. In this way, it can be evidenced how the current turn of capitalism is directed towards religion, so that it can capture it and turn it in its favor, since it allows an alternative to cure, momentarily, the subjective suffering of Homo oeconomicus that inhabits within the system that he himself produced.

O objetivo deste artigo é demonstrar que a relação entre a teologia da prosperidade, específicamente tomada em sua expressão neopentecostal, e o neoliberalismo, entendido a partir de sua dimensão de força produtora de subjetividade, tem se fortalecido no atual quadro de reprodução do capitalismo. Para isso, o escrito está dividido em três partes: a primeira, que se encarrega de expor conceitualmente o neopentecostalismo; a segunda, onde é exposta a teologia da prosperidade; e, por fim, a que trabalha a maneira como o fenômeno religioso neopentecostal, como exemplo de fé na prosperidade, se vincula ao neoliberalismo. Desta forma, e a partir do método bibliográfico-documental, pode-se evidenciar como a atual virada do capitalismo está voltada para a religião, de modo que possa capturá-la e transformá-la a seu favor, pois permite uma alternativa para curar, momentaneamente, o sofrimento subjetivo sofrido pelo homo oeconomicus por viver como manda o sistema.

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Nocardiosis is a disease with worldwide distribution. It is usually found in tropical areas and mainly affects immunocompromised patients, however, there are also cases where its infection has been reported in immunocompetent patients. This pathology is caused by bacteria known as Nocardia spp., which are gram-positive microorganisms and environmental saprophytes, and although exposure to Nocardia spp. is almost universal, only a small fraction of exposed people develops the disease. We present the case of a 47-year-old man, with no evidence of immunosuppression, from a rural area of Boyacá, who was admitted due to intense and intermittent headache accompanied by paresthesia and, finally, a decrease in consciousness. A brain magnetic resonance was performed and evidenced a fronto-temporo- occipital space-occupying lesion in the cortico-subcortical region with a compressive effect and displacement of the ventricular system cavities. It was suspected at first a neoplastic lesion or a brain abscess. The lesion was surgically resected, and its culture showed Nocardia africana/nova. In later studies a possible primary pulmonary focus was evidenced. Alcoholism was the only risk factor documented. The patient completed 6 weeks of hospital antibiotic treatment with favorable clinical and radiological evolution and was discharged with a 1-year plan of outpatient antibiotic therapy. Although Nocardia spp. mainly affects immunocompromised patients, evidence shows that this microorganism can also be a threat to individuals without traditional immunosuppression risk factors.

La nocardiosis es una enfermedad de distribución mundial; de forma habitual se encuentra en zonas tropicales y afecta principalmente a pacientes inmunocomprometidos, sin embargo, también existen casos reportados de infección en personas inmunocompetentes. Esta infección es causada por actinomicetos del género Nocardia spp. que son bacterias Gram positivas, saprófitos ambientales. Aunque la exposición a Nocardia spp. es casi universal, solo una pequeña fracción de las personas expuestas desarrollan la enfermedad. Se presenta el caso de un hombre de 47 años, sin dato de inmunosupresión, procedente de un área rural de Boyacá, que consultó por un cuadro clínico de cefalea intensa e intermitente, con parestesias y, finalmente, alteración del estado de conciencia. Se practicó una resonancia magnética cerebral, en la que se evidenció una lesión que ocupaba espacio de localización córtico-subcortical en la región fronto-témporo-parietal izquierda, con efecto compresivo y desplazamiento de las cavidades del sistema ventricular. Se sospechó, inicialmente, una lesión neoplásica o un absceso cerebral. El paciente fue sometido a una resección quirúrgica, y el cultivo de la lesión documentó Nocardia africana/nova; en estudios posteriores, se evidenció un posible foco pulmonar primario. Como único factor de riesgo en el paciente, se documentó alcoholismo. Completó seis semanas de tratamiento antibiótico intrahospitalario con evolución clínica y radiológica, y egresó con plan de un año de terapia antibiótica ambulatoria. Aunque la enfermedad por Nocardia spp. afecta principalmente a pacientes inmunocomprometidos, la "evidencia" clínica demuestra que este microorganismo también puede ser una amenaza para individuos sin los factores de riesgo tradicionales para inmunosupresión.

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La nocardiosis es una enfermedad de distribución mundial; de forma habitual se encuentra en zonas tropicales y afecta principalmente a pacientes inmunocomprometidos, sin embargo, también existen casos reportados de infección en personas inmunocompetentes. Esta infección es causada por actinomicetos del género Nocardia spp. que son bacterias Gram positivas, saprófitos ambientales. Aunque la exposición a Nocardia spp. es casi universal, solo una pequeña fracción de las personas expuestas desarrollan la enfermedad. Se presenta el caso de un hombre de 47 años, sin dato de inmunosupresión, procedente de un área rural de Boyacá, que consultó por un cuadro clínico de cefalea intensa e intermitente, con parestesias y, finalmente, alteración del estado de conciencia. Se practicó una resonancia magnética cerebral, en la que se evidenció una lesión que ocupaba espacio de localización córtico-subcortical en la región fronto-témporo-parietal izquierda, con efecto compresivo y desplazamiento de las cavidades del sistema ventricular. Se sospechó, inicialmente, una lesión neoplásica o un absceso cerebral. El paciente fue sometido a una resección quirúrgica, y el cultivo de la lesión documentó Nocardia africana/nova; en estudios posteriores, se evidenció un posible foco pulmonar primario. Como único factor de riesgo en el paciente, se documentó alcoholismo. Completó seis semanas de tratamiento antibiótico intrahospitalario con evolución clínica y radiológica, y egresó con plan de un año de terapia antibiótica ambulatoria. Aunque la enfermedad por Nocardia spp. afecta principalmente a pacientes inmunocomprometidos, la "evidencia" clínica demuestra que este microorganismo también puede ser una amenaza para individuos sin los factores de riesgo tradicionales para inmunosupresión.

Nocardiosis is a disease with worldwide distribution. It is usually found in tropical areas and mainly affects immunocompromised patients, however, there are also cases where its infection has been reported in immunocompetent patients. This pathology is caused by bacteria known as Nocardia spp., which are gram-positive microorganisms and environmental saprophytes, and although exposure to Nocardia spp. is almost universal, only a small fraction of exposed people develops the disease. We present the case of a 47-year-old man, with no evidence of immunosuppression, from a rural area of Boyacá, who was admitted due to intense and intermittent headache accompanied by paresthesia and, finally, a decrease in consciousness. A brain magnetic resonance was performed and evidenced a fronto-temporo- occipital space-occupying lesion in the cortico-subcortical region with a compressive effect and displacement of the ventricular system cavities. It was suspected at first a neoplastic lesion or a brain abscess. The lesion was surgically resected, and its culture showed Nocardia africana/nova. In later studies a possible primary pulmonary focus was evidenced. Alcoholism was the only risk factor documented. The patient completed 6 weeks of hospital antibiotic treatment with favorable clinical and radiological evolution and was discharged with a 1-year plan of outpatient antibiotic therapy. Although Nocardia spp. mainly affects immunocompromised patients, evidence shows that this microorganism can also be a threat to individuals without traditional immunosuppression risk factors.

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BACKGROUND: The high prevalence of female breast cancer is a global health concern. Breast cancer and its treatments have been associated with impairments in general cognition, as well as structural and functional brain changes. Considering the social challenges that some of these patients face, it is important to understand the socio-emotional effects of breast cancer as well. Nevertheless, the impact of breast cancer on social cognition has remained underexplored. The objective of this study was to assess social cognition domains and other relevant cognitive and emotional variables (executive functions, anxiety, or depression) in females with breast cancer. METHODS: The participants were 29 female patients diagnosed with breast cancer and 29 female healthy controls. We assessed emotion recognition, theory of mind, empathy, and moral emotions. We also included measures of general cognitive functioning, quality of life, anxiety, and depression. Linear multiple regressions were performed to assess whether the group (patients or controls), GAD-7 scores, emotional and social subscales of EORTC QLQ-C30, and IFS scores predicted the social cognition variables (EET, RMET, MSAT). RESULTS: Patients with breast cancer showed impairments in emotion recognition and in affective theory of mind. In addition, patients had lower scores in some executive functions. Only theory of mind between group differences remained significant after Bonferroni correction. Emotion recognition was associated with executive functioning, but anxiety levels were not a significant predictor of the changes in social cognition. CONCLUSIONS: Social cognition impairments, especially in theory of mind, may be present in breast cancer, which can be relevant to understanding the social challenges that these patients encounter. This could indicate the need for therapeutic interventions to preserve social cognition skills in patients with breast cancer.

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OBJECTIVE: To evaluate the impact of sustained virologic response (SVR) on liver stiffness, as measured by transient elastography (TE), in Hispanic patients treated with direct-acting antivirals (DAAs) in the outpatient clinics in the Veterans Affairs Caribbean Healthcare System. METHODS: We included hepatitis C virus (HCV) patients treated with DAA regimens from 11/2017 through 06/2019. Patient demographics and variables such as body mass index, HCV genotype, and treatment regimen were collected. The patients had a TE measurement before treatment initiation, and a repeat study 6 to 9 months after the achievement of SVR. A comparison between pre and post-treatment TE scores was performed via a paired t test. RESULTS: Forty-three subjects met all the inclusion criteria and completed a posttreatment TE. Most of the subjects were infected with genotypes 1a or 1b. Six to 9 months post SVR, we measured liver stiffness and found a statistically significant reduction in TE score (P value = .0003). The pretreatment median TE score was 10.2 kPa. On a repeat TE study at 6 to 9 months post-treatment, our subjects had a median score of 7.2 kPa. CONCLUSION: The eradication of HCV infection with DAAs is associated with improved TE scores. Fibrosis-stage reduction was more frequent in those who had stage 4 fibrosis prior to treatment. These results suggest that achieving SVR may spare patients from future clinical decompensation and complications. Adequate screening of this potentially deadly chronic infection can lead to early therapy with DAAs and the significant regression of fibrosis in this kind of patient.

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Resumen En el presente estudio se realizaron cálculos con base en la Teoría del Funcional de la Densidad Electrónica (DFT) con la aproximación B3PW91/LANL2DZ para optimizar los sistemas monometálicos y bimetálicos Au9, Au8Pd, Au8Pt, AuPd8, AuPt8, Pd9 y Pt9. Los materiales fueron teóricamente evaluados como catalizadores para la oxidación de monóxido de carbono (CO) y se determinó el sistema más favorable para la adsorción de esta molécula. La sustitución de átomos de Pt y Pd por átomos de Au en los nonámeros generó un cambio en la estructura tridimensional del sistema. El análisis de reactividad global mostró que el clúster más reactivo es PÍ9, seguido por AuPt s . Los índices de Fukui identificaron los sitios más susceptibles para un ataque nucleofílico de ambos clústeres. La adsorción de CO generó una cascada de oxidación que liberó ~4,5 eV, indicando que la reacción es altamente exotérmica y exergónica. Los clústeres AuPt s y Pt 9 mostraron los valores más bajos de energía de activación de la etapa determinante del mecanismo. En general, la sustitución de un átomo de platino (o paladio) por un átomo de oro no afecta la reactividad de los nonámeros y, por tanto, se infiere que el clúster AuPt s podría ser un catalizador promisorio en la oxidación de CO.

Abstract In the current study were development calculations based on Density Functional Theory (DFT) with the B3PW91/LANL2DZ approach for optimizing both monometallic and bimetallic systems: Au9, AusPd, Au8Pt, AuPds, AuPts, Pd9 y Pt9. Such materials were theoretically tested as catalyst for the oxidation of carbon monoxide (CO) and the most favorable system for its further adsorption was determined. The substitution of Pt and Pd by Au atoms in the nonamers generated a change in the tridimensional structure of the system. The global reactivity analysis showed that the most reactive cluster is Pt9 followed by AuPts. On the other hand, the Fukui indexes identified the most susceptible sites for a nucleophilic attack of both clusters. The CO adsorption generated an oxidation cascade which liberated ∼ 4.5 eV, indicating that the reaction is highly exothermic and exergonic. Both AuPt8 and Pt9 showed the lowest values of activation energy in the determining step of the mechanism. In general, the substitution of a Pt (Pd) atom by an Au atom does not affect the reactivity of the nonamers and then it is inferred that the AuPds cluster could be a promissory catalyst in the CO oxidation.

Resumo No presente estudo, cálculos baseados na Teoria do Funcional da Densidade Eletrônica (DFT) com a abordagem B3PW91/LANL2DZ foram realizados para otimizar sistemas monometálicos e bimetálicos Au9, Au8Pd, Au8Pt, AuPd8, AuPt8, Pd9 y Pt9. Tais materiais foram teoricamente avaliados como catalisadores para a oxidação do monóxido de carbono (CO) e foi determinado o sistema mais favorável para a adsorção desta molécula. A substituição dos átomos de Pt e Pd por átomos de Au nós não-nomes gerou uma mudança na estrutura tridimensional do sistema. A análise de reatividade global mostrou que o cluster mais reativo é Pt9, seguido por AuPt8. Os índices de Fukui identificaram os sítios mais suscetíveis ao ataque nucleofílico de ambos os clusters. A adsorção de CO gerou uma cascata de oxidação que liberou ~4,5 eV, indicando que a reação é altamente exotérmica e exergônica. Os aglomerados AuPt 8 y Pt 9 apresentaram os menores valores de energia de ativação do estágio determinante do mecanismo. Em geral, a substituição de um átomo de platina (ou paládio) por um átomo de ouro não afeta a reatividade dos não-nomes e, portanto, infere-se que o aglomerado AuPt 8 pode ser um catalisador promissor na oxidação do CO.

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Treatment of renal angiomyolipoma (AML) seeks to reduce related complications and preserve kidney function. The purpose of this article was to perform an updated literature review on the diagnosis, therapeutic options, and criteria for invasive intervention in patients with renal AML. Computerized tomography is the standard diagnostic method for renal AML, while definitive diagnosis is made by histopathology. The management of choice in most cases is active surveillance (AS), with a clinical and imaging follow-up protocol. In high-risk cases, therapeutic management should be considered, with alternatives such as selective arterial embolization (SAE), nephron-sparing surgery (NSS), and mTOR inhibitors in selected patients. Renal AML in women of childbearing age, those with growth >0.25 cm/year, intralesional aneurysms >5 mm, and clinically significant symptoms may qualify for active treatment. Despite the limitations derived from the available evidence, it is possible to consider SAE, NSS, and the use of mTOR inhibitors as management alternatives for selected patients.

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Objetivo: caracterizar la producción científica relacionada con los aprendizajes de los estudiantes de salud en tiempos de pandemia por COVID-19. Metodología: revisión integrativa por medio de la búsqueda y análisis de literatura en nueve bases de datos científicas de acceso libre. Se incluyeron cuarenta artículos de investigación teniendo en cuenta los Descriptores en Ciencias de la Salud (DeCs) para su búsqueda, no se limitó el periodo de publicación al tratarse de un tema emergente. La investigación se realizó entre diciembre de 2020 y marzo de 2021. Resultados: se identifica la tendencia a estudiar el tema en el nivel de pregrado y específicamente, en la profesión de medicina. El abordaje metodológico con enfoque cuantitativo se presentó más en Asia. Las tendencias temáticas fueron: 1) percepción de los estudiantes en relación con el entorno de aprendizaje en línea y 2) factores para un entorno de aprendizaje. Conclusión: parece haber un acuerdo en la necesidad de un aprendizaje significativo en la educación virtual, sin embargo, todavía se discute cómo y para qué hacerlo.

Objective: to characterize the scientific production related to health students' learning in times of COVID-19 pandemic. Methodology: integrative review by means of literature search and analysis in nine open access scientific databases. Forty research articles were included taking into account the Descriptors in Health Sciences (DeCs) for their search, the period of publication was not limited as it was an emerging topic. The research was conducted between December 2020 and March 2021. Results: the tendency to study the topic at the undergraduate level and specifically in the medical profession is identified. The methodological approach with a quantitative focus was more present in Asia. The thematic trends were: 1) students' perception of the online learning environment and 2) factors for a learning environment. Conclusion: there seems to be an agreement on the need for meaningful learning in virtual education, however, how and for what to do it is still discussed.

Objetivo: caracterizar a produção científica relacionada à aprendizagem dos discentes da área da saúde em tempo de pandemia por COVID-19. Metodologia: revisão integrativa por meio da busca e análise da literatura em nove bases de dados científicas de acesso livre. Incluíram-se quarenta artigos de pesquisa considerando Descritores em Ciências da Saúde (DeCs) para sua busca, não se limitou o período de publicação por se tratar de um tema emergente. A pesquisa foi realizada entre dezembro de 2020 e março de 2021. Resultados: Foi identificada a tendência a estudar o tema no nível de graduação e especificamente na profissão de medicina. A abordagem metodológica com enfoque quantitativa apresentou-se mais na Ásia. As tendências temáticas foram: 1) percepção dos alunos em relação ao ambiente de aprendizagem online e 2) fatores para um ambiente de aprendizagem. Conclusão: parece haver consenso sobre a necessidade de uma aprendizagem significativa na educação virtual, porém, como e por que fazê-lo ainda está sendo discutido.

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BACKGROUND: Tissue decellularization has evolved as a promising approach for tissue engineering applications. METHODS: In this study, we harvested fascial tissue from porcine anterior abdominal wall and the samples were decellularized with a combination of agents such as Triton X-100, trypsin and DNAase. Afterwards, we evaluated cell removal by histological analysis and DNA quantification. Mechanical functionality was evaluated by applying a range of hydrostatic pressures. A sample of decellularized fascia was transplanted into a rabbit and after 15 days a biopsy of this tissue was examined; the animal was observed during 6 months after surgery. RESULTS: The extracellular matrix was retained with a complete decellularization as evidenced by histologic examination. The DNA content was significantly reduced. The scaffold preserved its tensile mechanical properties. The graft was incorporated into a full thickness defect made in the rabbit abdominal wall. This tissue was infiltrated by granulation and inflammatory cells and the histologic structure was preserved 15 days after surgery. The animal did not develop hernias, infections or other complications, after a 6-months of follow up. CONCLUSIONS: The protocol of decellularization of fascial tissue employed in this study proved to be efficient. The mechanical test demonstrated that the samples were not damaged and maintained its physical characteristics; clinical evolution of the rabbit, recipient of the decellularized fascia, demonstrated that the graft was effective as a replacement of native tissue.In conclusion, a biological scaffold derived from porcine fascial tissue may be a suitable candidate for tissue engineering applications.

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Objetivos Discutir y evaluar la tasa libre de cálculos y las complicaciones de la ureterolitotomía endoscópica flexible con láser holmium en el manejo de cálculos ureterales y renales basada en la experiencia de un hospital público de iii nivel en Bogotá. Material and Métodos Estudio retrospectivo en una muestra poblacional en pacientes con litiasis renal y ureteral, tratados con ureteroscopio flexible y láser holmium, evaluándose la tasa libre de cálculos, complicaciones postoperatorias y otros parámetros. El seguimiento se realizó con radiografía de abdomen y urotac al mes del postoperatorio, la tasa libre de cálculos se definió como ausencia de cálculos residuales < 4 mm en la imagen control. Resultados Se realizaron 44 procedimientos en 43 pacientes con edad promedio de 45 años, tiempo quirúrgico promedio 91,2 min, la tasa libre de cálculos fue del 84% (37/44) en un solo evento quirúrgico; solo un paciente requirió una segunda intervención con posterior tasa libre de cálculos del 100%. La tasa libre de cálculos ureterales fue del 92% (24/26), cáliz superior 100% (2/2), cáliz medio 100%(1/1), cáliz inferior 78% (7/9) y calicial múltiple 50% (3/6). El porcentaje de complicaciones fue del 6,8%. Conclusiones La ureterolitotomía endoscópica flexible con láser es un procedimiento efectivo y seguro en el manejo de litiasis renal y ureteral con baja incidencia de complicaciones. Observamos que en la mayoría de los pacientes con fragmentos residuales significativos estos se encontraban en cáliz inferior o se trataba de cálculos en múltiples cálices, explicándose por el difícil acceso al cáliz inferior y la carga litiásica.

Objective To discuss and review the stone free rate and complications of using flexible ureteroscopy and holmium laser lithotripsy for treating patients with kidney and ureteral stones, based on the experience in a level III public hospital in Bogotá. Materials and Methods A retrospective review was conducted on patients with renal and ureteral stones treated with flexible ureteroscopy and holmium laser, by analysing the stone-free rate and postoperative complications. X-rays or computed tomography was performed at 30 days post-operation to assess the effects of surgery, and the stone-free rate was defined as absence of residual stones < 4 mm on follow-up imaging. Results A total of 44 procedures were performed on 43 patients with a mean age of 45 years. The mean operating time was 91.2 minutes, and the stone-free rate in a single surgical event was 84% (37/44). Only one patient required a second intervention, with a subsequent stone-free rate of 100%. The ureteral stone-free rate was 92% (24/26), with upper calyx 100% (2/2), middle calyx 100% (1/1), 78% lower calyx (7/9), and multiple calyceal 50% (3/6). The complication rate was 6.8%. Conclusions Flexible ureteroscopy and holmium laser lithotripsy is an effective and safe procedure in the management of renal and ureteral stones, with a low incidence of postoperative complications. It was noted that most patients with significant residual fragments, they were in lower calyx or had multiple stones. This was explained by the difficult access to the lower calyx and stone burden.

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The sensorial properties of Colombian coffee are renowned worldwide, which is reflected in its market value. This raises the threat of fraud by adulteration using coffee grains from other countries, thus creating a demand for robust and cost-effective methods for the determination of geographical origin of coffee samples. Spectroscopic techniques such as Nuclear Magnetic Resonance (NMR), near infrared (NIR), and mid-infrared (mIR) have arisen as strong candidates for the task. Although a body of work exists that reports on their individual performances, a faithful comparison has not been established yet. We evaluated the performance of 1H-NMR, Attenuated Total Reflectance mIR (ATR-mIR), and NIR applied to fraud detection in Colombian coffee. For each technique, we built classification models for discrimination by species (C. arabica versus C. canephora (or robusta)) and by origin (Colombia versus other C. arabica) using a common set of coffee samples. All techniques successfully discriminated samples by species, as expected. Regarding origin determination, ATR-mIR and 1H-NMR showed comparable capacity to discriminate Colombian coffee samples, while NIR fell short by comparison. In conclusion, ATR-mIR, a less common technique in the field of coffee adulteration and fraud detection, emerges as a strong candidate, faster and with lower cost compared to 1H-NMR and more discriminating compared to NIR.

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We introduce a new approach for resolving the NMR spectra of mixtures that relies on the mutual diffusion of dissolved species when a concentration gradient is established within the NMR tube. This is achieved by cooling down a biphasic mixture of triethylamine and deuterated water below its mixing temperature, where a single phase is expected. Until equilibrium is reached, a gradient of concentration, from 'pure' triethylamine to 'pure' water, establishes within the tube. The amount of time required to reach this equilibrium is controlled by the mutual diffusion coefficient of both species. Moreover, a gradient of concentration exists for each additional compound dissolved in this system, related to the partition coefficient for that compound in the original biphasic state. Using slice selective experiments, it was possible to measure these concentration gradients and use them to separate signals from all the present species. We show the results acquired for a mixture composed of n-octanol, methanol, acetonitrile and benzene and compare them with those obtained by pulse field gradient NMR. Copyright © 2016 John Wiley & Sons, Ltd.

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BACKGROUND: We present "Ask Ernö", a self-learning system for the automatic analysis of NMR spectra, consisting of integrated chemical shift assignment and prediction tools. The output of the automatic assignment component initializes and improves a database of assigned protons that is used by the chemical shift predictor. In turn, the predictions provided by the latter facilitate improvement of the assignment process. Iteration on these steps allows Ask Ernö to improve its ability to assign and predict spectra without any prior knowledge or assistance from human experts. RESULTS: This concept was tested by training such a system with a dataset of 2341 molecules and their (1)H-NMR spectra, and evaluating the accuracy of chemical shift predictions on a test set of 298 partially assigned molecules (2007 assigned protons). After 10 iterations, Ask Ernö was able to decrease its prediction error by 17 %, reaching an average error of 0.265 ppm. Over 60 % of the test chemical shifts were predicted within 0.2 ppm, while only 5 % still presented a prediction error of more than 1 ppm. CONCLUSIONS: Ask Ernö introduces an innovative approach to automatic NMR analysis that constantly learns and improves when provided with new data. Furthermore, it completely avoids the need for manually assigned spectra. This system has the potential to be turned into a fully autonomous tool able to compete with the best alternatives currently available.Graphical abstractSelf-learning loop. Any progress in the prediction (forward problem) will improve the assignment ability (reverse problem) and vice versa.

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We present a method for the automatic assignment of small molecules' NMR spectra. The method includes an automatic and novel self-consistent peak-picking routine that validates NMR peaks in each spectrum against peaks in the same or other spectra that are due to the same resonances. The auto-assignment routine used is based on branch-and-bound optimization and relies predominantly on integration and correlation data; chemical shift information may be included when available to fasten the search and shorten the list of viable assignments, but in most cases tested, it is not required in order to find the correct assignment. This automatic assignment method is implemented as a web-based tool that runs without any user input other than the acquired spectra.

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Drugs are devised to enter into the metabolism of an organism in order to produce a desired effect. From the chemical point of view, cellular metabolism is constituted by a complex network of reactions transforming metabolites one in each other. Knowledge on the structure of this network could help to develop novel methods for drug design, and to comprehend the root of known unexpected side effects. Many large-scale studies on the structure of metabolic networks have been developed following models based on different kinds of graphs as the fundamental image of the reaction network. Graphs models, however, comport wrong assumptions regarding the structure of reaction networks that may lead into wrong conclusions if they are not taken into account. In this article we critically review some graph-theoretical approaches to the analysis of centrality, vulnerability and modularity of metabolic networks, analyzing their limitations in estimating these key network properties, consider some proposals explicit or implicitly based on directed hypergraphs regarding their ability to overcome these issues, and review some recent implementation improvements that make the application of these models in increasingly large networks a viable option.

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