Automated computation of materials properties

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis techniques, underlying property trends can be identified, facilitating the formulation of new design rules. Such methods require large sets of consistently generated, programmatically accessible materials data. Computational materials design frameworks using standardized parameter sets are the ideal tools for producing such data. This work reviews the state-of-the-art in computational materials design, with a focus on these automated $\textit{ab-initio}$ frameworks. Features such as structural prototyping and automated error correction that enable rapid generation of large datasets are discussed, and the way in which integrated workflows can simplify the calculation of complex properties, such as thermal conductivity and mechanical stability, is demonstrated. The organization of large datasets composed of $\textit{ab-initio}$ calculations, and the tools that render them programmatically accessible for use in statistical learning applications, are also described. Finally, recent advances in leveraging existing data to predict novel functional materials, such as entropy stabilized ceramics, bulk metallic glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo

Переходная зона между шельфом и континентальным склоном северной части Чёрного моря. Ландшафтный подход

На основе данных, полученных с применением обитаемых подводных аппаратов, рассмотрена проблема положения бровки шельфа как важной структурно фациальной границы морского бассейна. Описана ландшафтная фациальная зональность в диапазоне глубин 70–220 м в северной части Черного моря. Выявлено, что смена фаций в переходной зоне между шельфом и материковым склоном от бровки шельфа до глубины около 200 м находится в тесной связи с усилением гипоксии до полной аноксии.На основі даних, отриманих із застосуванням підводних апаратів, розглянуто проблему положення бровки шельфу як важливої структурно фаціальної межі морського басейну. Описано ландшафтну фаціальну зональність в діапазоні глибин 70–20 м у північній частині Чорного моря. Виявлено, що зміна фацій у перехідній зоні між шельфом і материковим схилом від бровки шельфу до глибини близько 200 м тісно пов’язана із збільшенням гіпоксії до повної аноксії.The problem of continental shelf break position as an important structural – facial marine basin boundary discussed on the basis of manned submersibles’ data. The range and setting of Northern Black Sea facial zones in the depths interval 70 220m are described. It’s found that the facial changes are related closely with hypoxia increasing to complete anoxia from the shelf break to the depth of about 200 m

Non-radiologist-performed abdominal point-of-care ultrasonography in paediatrics — a scoping review

Background - Historically, US in the paediatric setting has mostly been the domain of radiologists. However, in the last decade, there has been an uptake of non-radiologist point-of-care US. Objective - To gain an overview of abdominal non-radiologist point-of-care US in paediatrics. Materials and methods - We conducted a scoping review regarding the uses of abdominal non-radiologist point-of-care US, quality of examinations and training, patient perspective, financial costs and legal consequences following the use of non-radiologist point-of-care US. We conducted an advanced search of the following databases: Medline, Embase and Web of Science Conference Proceedings. We included published original research studies describing abdominal non-radiologist point-of-care US in children. We limited studies to English-language articles from Western countries. Results - We found a total of 5,092 publications and selected 106 publications for inclusion: 39 studies and 51 case reports or case series on the state-of-art of abdominal non-radiologist point-of-care US, 14 on training of non-radiologists, and 1 each on possible harms following non-radiologist point-of-care US and patient satisfaction. According to included studies, non-radiologist point-of-care US is increasingly used, but no standardised training guidelines exist. We found no studies regarding the financial consequences of non-radiologist point-of-care US. Conclusion - This scoping review supports the further development of non-radiologist point-of-care US and underlines the need for consensus on who can do which examination after which level of training among US performers. More research is needed on training non-radiologists and on the costs-to-benefits of non-radiologist point-of-care US

Brain Changes Associated With Long-Term Ketamine Abuse, A Systematic Review

Recently, the abuse of ketamine has soared. Therefore, it is of great importance to study its potential risks. The effects of prolonged ketamine on the brain can be observationally studied in chronic recreational users. We performed a systematic review of studies reporting functional and structural brain changes after repeated ketamine abuse. We searched the following electronic databases: Medline, Embase and PsycINFO We screened 11,438 records and 16 met inclusion criteria, totaling 440 chronic recreational ketamine users (2-9.7 years; mean use 2.4 g/day), 259 drug-free controls and 44 poly-drug controls. Long-term recreational ketamine use was associated with lower gray matter volume and less white matter integrity, lower functional thalamocortical and corticocortical connectivity. The observed differences in both structural and functional neuroanatomy between ketamine users and controls may explain some of its long-term cognitive and psychiatric side effects, such as memory impairment and executive functioning. Given the effect that long-term ketamine exposure may yield, an effort should be made to curb its abuse

Physical and Pharmacological Restraints in Hospital Care:Protocol for a Systematic Review

Background: Physical and pharmacological restraints, defined as all measures limiting a person in his or her freedom, are extensively used to handle unsafe or problematic behavior in hospital care. There are increasing concerns as to the extent with which these restraints are being used in hospitals, and whether their benefits outweigh their potential harm. There is currently no comprehensive literature overview on the beneficial and/or adverse effects of the use of physical and pharmacological restraints in the hospital setting. Methods: A systematic review of the existing literature will be performed on the beneficial and/or adverse effects of physical and pharmacological restraints in the hospital setting. Relevant databases will be systematically searched. A dedicated search strategy was composed. A visualization of similarities (VOS) analysis was used to further specify the search. Observational studies, and if available, randomized controlled trials reporting on beneficial and/or adverse effects of physical and/or pharmacological restraints in the general hospital setting will be included. Data from included articles will be extracted and analyzed. If the data is suitable for quantitative analysis, meta-analysis will be applied. Discussion: This review will provide data on the beneficial and/or adverse effects of the use of physical and pharmacological restraints in hospital care. With this review we aim to guide health professionals by providing a critique of the available evidence regarding their choice to either apply or withhold from using restraints. A limitation of the current review will be that we will not specifically address ethical aspects of restraint use. Nevertheless, the outcomes of our systematic review can be used in the composition of a multidisciplinary guideline. Furthermore, our systematic review might determine knowledge gaps in the evidence, and recommendations on how to target these gaps with future research. Systematic Review Registration: PROSPERO registration number: CRD42019116186

Medication reviews and deprescribing as a single intervention in falls prevention: a systematic review and meta-analysis

BACKGROUND: our aim was to assess the effectiveness of medication review and deprescribing interventions as a single intervention in falls prevention. METHODS:   DESIGN: systematic review and meta-analysis. DATA SOURCES: Medline, Embase, Cochrane CENTRAL, PsycINFO until 28 March 2022. ELIGIBILITY CRITERIA: randomised controlled trials of older participants comparing any medication review or deprescribing intervention with usual care and reporting falls as an outcome. STUDY RECORDS: title/abstract and full-text screening by two reviewers. RISK OF BIAS: Cochrane Collaboration revised tool. DATA SYNTHESIS: results reported separately for different settings and sufficiently comparable studies meta-analysed. RESULTS: forty-nine heterogeneous studies were included. COMMUNITY: meta-analyses of medication reviews resulted in a risk ratio (RR) of 1.05 (95% confidence interval, 0.85–1.29, I(2) = 0%, 3 studies(s)) for number of fallers, in an RR = 0.95 (0.70–1.27, I(2) = 37%, 3 s) for number of injurious fallers and in a rate ratio (RaR) of 0.89 (0.69–1.14, I(2) = 0%, 2 s) for injurious falls. HOSPITAL: meta-analyses assessing medication reviews resulted in an RR = 0.97 (0.74–1.28, I(2) = 15%, 2 s) and in an RR = 0.50 (0.07–3.50, I(2) = 72% %, 2 s) for number of fallers after and during admission, respectively. LONG-TERM CARE: meta-analyses investigating medication reviews or deprescribing plans resulted in an RR = 0.86 (0.72–1.02, I(2) = 0%, 5 s) for number of fallers and in an RaR = 0.93 (0.64–1.35, I(2) = 92%, 7 s) for number of falls. CONCLUSIONS: the heterogeneity of the interventions precluded us to estimate the exact effect of medication review and deprescribing as a single intervention. For future studies, more comparability is warranted. These interventions should not be implemented as a stand-alone strategy in falls prevention but included in multimodal strategies due to the multifactorial nature of falls. PROSPERO registration number: CRD4202021823

Effects of Non-invasive Neuromodulation on Executive and Other Cognitive Functions in Addictive Disorders: A Systematic Review

Background: In order to improve the current treatment of addictive disorders non-invasive neuromodulation over the dorsolateral prefrontal cortex (DLPFC) has gained attention. The DLPFC is crucially involved in executive functioning, functions which are related to the course of addictive disorders. Non-invasive stimulation of the DLPFC may lead to changes in executive functioning. Currently an overview of effects of neuromodulation on these functions is lacking. Therefore, this systematic review addresses the effects of non-invasive neuromodulation on executive functioning in addictive disorders.Methods: The current review is conducted and reported in accordance with the Preferred Reporting Items for Systematic reviews and Meta-Analyses for Protocols 2015 (PRISMA-P 2015) guidelines and has been registered in PROSPERO International Prospective Register of Systematic Reviews (https://www.crd.york.ac.uk/prospero/, registration number: CRD42018084157). Original articles were searched using the Ovid MEDLINE, Embase and PsycINFO database.Results: The systematic search resulted in 1,228 unique studies, of which sixteen were included in the current review. Some of these studies do not address the classic definition of executive functions, but another cognitive function. However, they were included in this review since the field is small and still under development and we aim to give an inclusive overview in its broadest sense. The following executive and other cognitive functioning domains were assessed: attention, cognitive flexibility, response inhibition, memory and learning, problem solving, social cognition, risk taking, cognitive bias modification and overall executive functioning. The executive function domain most positively affected was social cognition followed by memory & learning, response inhibition, cognitive flexibility and attention.Conclusions: The studies addressed in the current review used a large variability of stimulation protocols and study designs which complicates comparability of the results. Nevertheless, the results of these studies are promising in light of improvement of current treatment. Therefore, we recommend future studies that compare the effect of different types of stimulation, stimulation sides and number of stimulation sessions in larger clinical trials. This will significantly increase the comparability of the studies and thereby accelerate and clarify the conclusion on whether non-invasive neuromodulation is an effective add-on treatment for substance dependence

Severity of oEsophageal Anastomotic Leak in patients after oesophagectomy: the SEAL score

\ua9 The Author(s) 2022. Published by Oxford University Press on behalf of BJS Society Ltd. BACKGROUND: Anastomotic leak (AL) is a common but severe complication after oesophagectomy. It is unknown how to determine the severity of AL objectively at diagnosis. Determining leak severity may guide treatment decisions and improve future research. This study aimed to identify leak-related prognostic factors for mortality, and to develop a Severity of oEsophageal Anastomotic Leak (SEAL) score. METHODS: This international, retrospective cohort study in 71 centres worldwide included patients with AL after oesophagectomy between 2011 and 2019. The primary endpoint was 90-day mortality. Leak-related prognostic factors were identified after adjusting for confounders and were included in multivariable logistic regression to develop the SEAL score. Four classes of leak severity (mild, moderate, severe, and critical) were defined based on the risk of 90-day mortality, and the score was validated internally. RESULTS: Some 1509 patients with AL were included and the 90-day mortality rate was 11.7 per cent. Twelve leak-related prognostic factors were included in the SEAL score. The score showed good calibration and discrimination (c-index 0.77, 95 per cent c.i. 0.73 to 0.81). Higher classes of leak severity graded by the SEAL score were associated with a significant increase in duration of ICU stay, healing time, Comprehensive Complication Index score, and Esophagectomy Complications Consensus Group classification. CONCLUSION: The SEAL score grades leak severity into four classes by combining 12 leak-related predictors and can be used to the assess severity of AL after oesophagectomy

Prophylactic abdominal drainage or no drainage after distal pancreatectomy (PANDORINA):a binational multicenter randomized controlled trial

Background: Prophylactic abdominal drainage is current standard practice after distal pancreatectomy (DP), with the aim to divert pancreatic fluid in case of a postoperative pancreatic fistula (POPF) aimed to prevent further complications as bleeding. Whereas POPF after pancreatoduodenectomy, by definition, involves infection due to anastomotic dehiscence, a POPF after DP is essentially sterile since the bowel is not opened and no anastomoses are created. Routine drainage after DP could potentially be omitted and this could even be beneficial because of the hypothetical prevention of drain-induced infections (Fisher, Surgery 52:205-22, 2018). Abdominal drainage, moreover, should only be performed if it provides additional safety or comfort to the patient. In clinical practice, drains cause clear discomfort. One multicenter randomized controlled trial confirmed the safety of omitting abdominal drainage but did not stratify patients according to their risk of POPF and did not describe a standardized strategy for pancreatic transection. Therefore, a large pragmatic multicenter randomized controlled trial is required, with prespecified POPF risk groups and a homogeneous method of stump closure. The objective of the PANDORINA trial is to evaluate the non-inferiority of omitting routine intra-abdominal drainage after DP on postoperative morbidity (Clavien-Dindo score >= 3), and, secondarily, POPF grade B/C. Methods/design: Binational multicenter randomized controlled non-inferiority trial, stratifying patients to high and low risk for POPF grade B/C and incorporating a standardized strategy for pancreatic transection. Two groups of 141 patients (282 in total) undergoing elective DP (either open or minimally invasive, with or without splenectomy). Primary outcome is postoperative rate of morbidity (Clavien-Dindo score >= 3), and the most relevant secondary outcome is grade B/C POPF. Other secondary outcomes include surgical reintervention, percutaneous catheter drainage, endoscopic catheter drainage, abdominal collections (not requiring drainage), wound infection, delayed gastric emptying, postpancreatectomy hemorrhage as defined by the international study group for pancreatic surgery (ISGPS) (Wente et al., Surgery 142:20-5, 2007), length of stay (LOS), readmission within 90 days, in-hospital mortality, and 90-day mortality. Discussion: PANDORINA is the first binational, multicenter, randomized controlled non-inferiority trial with the primary objective to evaluate the hypothesis that omitting prophylactic abdominal drainage after DP does not worsen the risk of postoperative severe complications (Wente etal., Surgery 142:20-5, 2007; Bassi et al., Surgery 161:584-91, 2017). Most of the published studies on drain placement after pancreatectomy focus on both pancreatoduodenectomy and DP, but these two entities present are associated with different complications and therefore deserve separate evaluation (McMillan et al., Surgery 159:1013-22, 2016; Pratt et al., J Gastrointest Surg 10:1264-78, 2006). The PANDORINA trial is innovative since it takes the preoperative risk on POPF into account based on the D-FRS and it warrants homogenous stump closing by using the same graded compression technique and same stapling device (de Pastena et al., Ann Surg 2022; Asbun and Stauffer, Surg Endosc 25:2643-9, 2011)