Preview of machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery.

Metal-organic frameworks (MOFs) are a class of chemical compounds used for the storage of gases such as hydrogen and carbon dioxide. They also have potential applications in gas purification, catalysis and as supercapacitors. A database of quantum-chemical properties for over 14,000 MOF structures (the "QMOF database") has been created and made available to the community along with code for machine learning and other related resources.

Toward machine learning-enhanced high-throughput experimentation for chemistry.

High-throughput experimentation in chemistry allows for quick and automated exploration of chemical space to, for example, discover new drugs. Combining machine learning techniques with high-throughput experimentation has the potential to speed up and improve chemical space exploration and optimization.

Preview of: A Primer on Motion Capture with Deep Learning: Principles, Pitfalls, and Perspectives.

Recent advances in deep learning have greatly simplified the measurement of animal behavior and advanced our understanding of how animals and humans behave. The article previewed here provides readers with an excellent overview of the topic of motion capture with deep learning and will be of interest to the wider data science community.

Data Sharing in a Time of Pandemic.

The Research Data Alliance COVID-19 Working Group brought together over 440 volunteer data experts in order to address key issues with data and software sharing that need to be dealt with in order to be better able to inform the research response to a global pandemic. The resulting document gives thorough, well-structured, and clear guidance on what is needed, now and in the future, to maximize timely, quality data sharing and appropriate responses in health emergencies.

Structural annotation of electro- and photochemically generated transformation products of moxidectin using high-resolution mass spectrometry.

Moxidectin (MOX) is a widely used anthelmintic drug for the treatment of internal and external parasites in food-producing and companion animals. Transformation products (TPs) of MOX, formed through metabolic degradation or acid hydrolysis, may pose a potential environmental risk, but only few were identified so far. In this study, we therefore systematically characterized electro- and photochemically generated MOX TPs using high-resolution mass spectrometry (HRMS). Oxidative electrochemical (EC) TPs were generated in an electrochemical reactor and photochemical (PC) TPs by irradiation with UV-C light. Subsequent HRMS measurements were performed to identify accurate masses and deduce occurring modification reactions of derived TPs in a suspected target analysis. In total, 26 EC TPs and 59 PC TPs were found. The main modification reactions were hydroxylation, (de-)hydration, and derivative formation with methanol for EC experiments and isomeric changes, (de-)hydration, and changes at the methoxime moiety for PC experiments. In addition, several combinations of different modification reactions were identified. For 17 TPs, we could predict chemical structures through interpretation of acquired MS/MS data. Most modifications could be linked to two specific regions of MOX. Some previously described metabolic reactions like hydroxylation or O-demethylation were confirmed in our EC and PC experiments as reaction type, but the corresponding TPs were not identical to known metabolites or degradation products. The obtained knowledge regarding novel TPs and reactions will aid to elucidate the degradation pathway of MOX which is currently unknown. Graphical abstract.

Rapid Aspirin Desensitization is Safe and Feasible in Patients With Stable and Unstable Coronary Artery Disease: A Single-Center Experience.

AIMS: There are limited data on aspirin (ASA) desensitization for patients with coronary disease. We present our experience with a rapid nurse-led oral desensitization regimen in patients with aspirin sensitivity undergoing coronary angiography. METHODS: This single-center retrospective observational study includes patients with a history of ASA sensitivity undergoing coronary angiography with intent to perform percutaneous coronary intervention (PCI). RESULTS: Between January 2012 and January 2017, 24 patients undergoing coronary angiography for stable coronary disease (7 cases) or acute coronary syndromes (non-ST-segment myocardial infarction [NSTEMI; 8 cases], STEMI [9 cases]) underwent aspirin desensitization having reported previous reactions to aspirin. At initial presentation, previous sensitivity reactions were reported as: mucocutaneous reactions in 17 patients (urticaria in 3 [13%], nonurticarial rash in 6 [25%], angio-oedema in 8 [33%]), respiratory sensitivity in 4 (17%), and systemic anaphylactoid reactions in 3 (13%). Seventeen (71%) patients underwent PCI. Desensitization was acutely successful in 22 (92%) patients and unsuccessful in 2 (8%) patients who both had a single short-lived episode of acute bronchospasm treated successfully with nebulized salbutamol. Fifteen successfully desensitized patients completed 12 months of aspirin; no patient had recurrent hypersensitivity reaction. Aspirin was stopped prior to 12 months in 7 patients (replaced by warfarin [1 case], no antiplatelet or single antiplatelet clinically indicated and clopidogrel chosen [4 cases], patient choice without evidence of recurrent hypersensitivity [1 case], and death due to cardiogenic shock following STEMI [1 case]). CONCLUSION: A rapid aspirin desensitization protocol is safe and effective across a broad spectrum of hypersensitivity reactions and clinical presentations.

Excretion of serotype G1 rotavirus strains by asymptomatic staff: a possible source of nosocomial infection.

This study supports the hypothesis that feces from asymptomatic adults may provide a vehicle for the transmission of rotavirus, in addition to aerosols, hands, and fomites. The observed preferential carriage of serotype G1 strains in the adult gastrointestinal tract may explain G1 predominance and persistence in epidemiologic studies worldwide.

Comparison of two methods of peripheral intravenous cannula securement in the pediatric setting.

This prospective, nonrandomized study compared the effect of two peripheral catheter dressings (a combination transparent polyurethane film/soft cloth surgical tape dressing, and adhesive tape) on the incidence of complications in children and adolescents. A total of 407 catheter dressings were studied: 212 in the control group (adhesive tape) and 195 in the study group (transparent dressing). Catheter insertion site assessments at 24-hour intervals showed increased site visibility, better dressing adherence and less dressing reinforcement in the study group. There were few differences in the observed incidence of phlebitis or extravasation. The new combination dressing may be considered for use in children when prolonged catheterization is anticipated.