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Cocrystallisation with carbon
Get PDFWhile carbon is ubiquitous across organic synthesis and materials chemistry, in supramolecular chemistry the role of carbon as a target for the formation of directional interactions, such as hydrogen or halogen bonds, is less known and developed in comparison to nitrogen or oxygen. Here we provide a brief review of the opportunities for the design of multi-component crystals (cocrystals) based on the recognition of carbon-based moieties, notably non-substituted polycyclic aromatic hydrocarbons (PAHs), functionalities bearing single carbon atom recognition sites such as isonitriles or carbenes, as well as the molecules of the element carbon itself, such as fullerenes, with particular emphasis on halogen bonding and C–H⋯π interactions. By providing highlights of historical examples, as well as select recent advances including applications oriented towards carbon nanomaterials, this review illustrates the role of carbon in cocrystallisation and solid-state supramolecular chemistry, from fundamental research and materials design, to biomolecular recognition and extraterrestrial geology
A Perspective on Quaternary Treatments for Micropollutant Elimination in Urban Wastewater Treatment Plants
Get PDFThe recent Urban Wastewater Treatment Directive (EU2024/3019) by European Union requires implementation of quaternary treatment in specific urban wastewater treatment plants (WWTPs), which marks a transformative shift in water policy and environmental protection. This directive aims to eliminate micropollutants, e.g., pharmaceuticals and pesticides, which are resistant to conventional WWTPs. Despite their biologically active behaviour and toxicity to aquatic ecosystems and humans, micropollutants in WWTP effluent remain largely unregulated worldwide. This perspective presents a critical roadmap for integrating quaternary treatment in existing WWTPs by focusing on three leading technologies: activated carbon (AC) adsorption, high retention nanofiltration/reverse osmosis (NF/RO) membranes, and ozonation. Each technology is critically evaluated using a decision matrix by considering their technical performance, cost effectiveness, operational complexity, and environmental footprint. We recommend hybrid and modular treatment systems designed for site-specific conditions and micropollutant profiles. Finally, we provide strategic recommendations for research, policy, and wastewater treatment industry to advance the science and scalability of technologies for micropollutant elimination
ProAE:an R package for graphical tools and standardized analysis of patient-reported outcomes and adverse events data
Get PDFBackground: Patient-reported symptomatic adverse events (AE) are increasingly collected in oncology clinical trials to characterize treatment tolerability and inform clinical decision making using the Patient-Reported Outcomes (PRO) version of the Common Terminology Criteria for Adverse Events (PRO-CTCAE®). Although there are numerous analysis methods and graphical approaches used for PRO-CTCAE data, the current PRO literature is limited in unified reporting and graphical approaches as well as public-facing analysis tools. Results: Collaborative efforts from the Standardization Working Group of the National Cancer Institute Cancer Treatment Tolerability Consortium worked to develop the R package, ProAE. Testing and validation of widely used methods were implemented in the R package and deployed to various open-source outlets including the Comprehensive R Archive Network (CRAN). Conclusion: ProAE is a free and publicly available collection of standardized statistical analysis tools for PRO-CTCAE and other PRO data used in patient care and research. The ProAE package provides oncology researchers with an efficient and modern means to apply the published analysis approaches, including hypothesis testing, descriptive and inferential tables, and longitudinal graphics, without the need for costly software or licensing
An international cohort study of wound closure and surgical site infection prevention strategies in abdominal surgery (WOLVERINE):Protocol for a multicenter international study
Get PDFBackground: The European Society of Coloproctology (ESCP) conducted a global survey capturing wound closure practices across a spectrum of surgical contexts, including clean-contaminated and contaminated operations. The results revealed considerable variations in fascial closure techniques, suture types, and infection prevention measures, even within comparable operative scenarios. This variability highlights the urgent need for high-quality, real-world data to inform the development of evidence-based, globally relevant best practices in abdominal surgery. Method: The WOLVERINE study is an international, prospective, multicenter cohort study designed to evaluate current wound closure techniques and surgical site infection (SSI) prevention strategies in adult patients undergoing general or colorectal abdominal surgery. The primary objective of this study is to investigate the relationship between wound closure materials and techniques and the development of early and late wound complications. Further objectives include quantifying the burden of wound complications on patient-reported outcomes, health-related quality of life, healthcare utilisation, and postoperative recovery timelines. Participating centres include any hospital or surgical unit performing elective, expedited, or emergency abdominal, general, and colorectal operations via open, laparoscopic, or robotic approaches. This study adheres to the STROBE (Strengthening the Reporting of Observational Studies in Epidemiology) guidelines for reporting cohort studies. Discussion: The WOLVERINE cohort study will provide the first truly global, prospective portrait of abdominal wall closure practice and its short- and long-term sequelae across the full spectrum of elective, expedited, and emergency general and colorectal surgery. This project bridges this fundamental knowledge gap.</p
Sex-peptide targets distinct higher order processing neurons in the brain to induce the female post-mating response
Get PDFSex-peptide (SP) transferred during mating induces female post-mating responses including refractoriness to re-mate and increased oviposition in Drosophila. Yet, where SP target neurons reside, remained uncertain. Here we show that expression of membrane-tethered SP (mSP) in the head or trunk either reduces receptivity or increases oviposition, respectively. Using fragments from large regulatory regions of Sex Peptide Receptor, fruitless and doublesex genes together with intersectional expression of mSP, we identified distinct interneurons in the brain and abdominal ganglion controlling receptivity and oviposition. These interneurons can induce post-mating responses through SP received by mating. Trans-synaptic mapping of neuronal connections reveals input from sensory processing neurons and two post-synaptic trajectories as output. Hence, SP target neurons operate as key integrators of sensory information for decision of behavioural outputs. Multi-modularity of SP targets further allows females to adjust SP-mediated male manipulation to physiological state and environmental conditions for maximizing reproductive success
Hybrid explainable machine learning models for predicting rapid chloride penetration test and sorptivity of self-compacting concrete with fly ash and silica fume under thermal exposure
Get PDFIn this study, a comprehensive dataset comprising 360 Rapid Chloride Penetration Test (RCPT) and 360 sorptivity measurements from 60 self-compacting concrete (SCC) mixtures with varying fly ash and silica fume contents and different temperature exposures was analyzed. To reduce reliance on labor-intensive experiments, four hybrid predictive models were developed by integrating XGBoost with metaheuristic optimization algorithms, namely Particle Swarm Optimization (PSO), Whale Optimization Algorithm (WOA), and African Vultures Optimization Algorithm (AVOA). While the primary focus is on enhancing predictive accuracy, with the XGBoost-WOA model achieving the best performance, the modeling framework also provides a foundation for future exploration of the influence of supplementary cementitious materials and curing conditions on SCC durability. Feature importance analysis identified temperature as the most critical variable influencing both RCPT (permutation score: 0.649, SHAP: 110.626) and sorptivity (permutation score: 0.993, SHAP: 2.694). Furthermore, Monte Carlo simulations incorporating ±5% input noise confirmed the accuracy under uncertain input variable. To enhance practical utility, a Python-based GUI was developed using Tkinter, enabling users to predict RCPT and sorptivity values for SCC mixes containing FA and SF. Beyond offering an efficient alternative to traditional laboratory testing, the developed AI models have revealed new correlations between mix composition and durability performance
Numerical Investigation of Bored Tunnelling Effects on Pile-Supported Superstructures
Get PDFTunnelling in urban environments can significantly affect existing buried structures such as pile foundations. However, the current understanding of how tunnelling-induced ground movements influence the stability and serviceability of piles remains limited. This knowledge gap presents potential risks that must be addressed during tunnel design and construction. This study investigates the impact of adjacent tunnelling on long piles supported superstructure through a series of three-dimensional numerical analyses. The numerical model was validated using data from a well-documented case study. The analysis considered four tunnel depths and four horizontal clearances, along with varying pile lengths and tunnel volume losses. Key responses of the pile, including induced axial force, bending moment, vertical displacement, and safety factor were examined. From these results, a safety zone was proposed based on an integrated interpretation of the pile responses under different tunnelling scenarios. The findings indicate that for piles ranging from 40 to 50 metres in length, the safety clearance can be classified into four relative depth zones based on tunnel depth. For piles exceeding 50 metres, the influence zone can be grouped into two depth categories. These results offer valuable guidance for geotechnical engineers involved in tunnel alignment and risk mitigation when working near long pile foundations. Given the increasing utilisation of underground space in densely populated areas, the insights from this research contribute to more informed, effective, and sustainable urban planning and infrastructure development strategies
Platinum Atoms Dynamics on the Surface of Hexagonal Boron Nitride Containing Vacancy Defects
Get PDFSingle-atom catalysts (SACs) have transformed the field of heterogeneous catalysis by enabling efficient utilization of metal atoms and enhancing the selectivity and activity of chemical reactions. The propensity of metal atoms to aggregate into nanoclusters complicates the consistent production of SACs and creates challenges in understanding their interactions with naturally defected supports. Based on the example of platinum SACs on hexagonal boron nitride, this study combines ab initio computational methods with kinetic nucleation model to propose a route to controlled fabrication of SACs through defect engineering. It shows that diffusion barriers obtained for an isolated SAC on pristine surface do not represent realistic growth conditions and highlights the importance of accounting for collective atomic behavior when modeling nucleation and growth processes. The study extends the classical Volmer-Weber mechanism of nanocluster growth to account also for the presence of surface vacancy defects and predicts the values of the single atom-to-nanocluster ratio as a function of the surface defect density and platinum loading. The effect of ambient oxygen on platinum SACs formation has been examined to investigate its role in hindering metal interactions with defects and promoting clustering.</p
Ferrocene bridged nucleosides:synthesis, electrochemistry, antitrypanosomal and antiviral activity studies
Get PDFFive ferrocenyl–containing dinucleosides were obtained using the copper(I)–catalyzed azide–alkyne cycloaddition reaction of a 1,1’–dipropargylated ferrocenyl synthon with nucleosides or nucleobase azides. Cyclic voltammetry measurements revealed that the newly synthesized compounds can undergo reversible, one–electron oxidation–reduction at potential E0 of ca. +0.5 V vs. decamethyl ferrocene, and thus behave similar to ferrocene. Antitrypanosomal evaluation using Trypanosoma brucei bloodstream forms showed overall low activity with the exception for the diadenosine compound 1 for which a GI50 of 42 ± 5 µM was determined. Likewise, 1 showed also weak activity against the HCoV–OC43 coronavirus with an IC50 of 211 ± 68 µM. This activity was only slightly better than that of the diadenine (3) and the thymidine (4) dinucleosides. Despite the lack of strong antimicrobial activity, ferrocene–bridged dinucleosides add new knowledge to a growing field of organometallic nucleic acid components
AI-MK:artificial intelligence for assessing and monitoring microbial keratitis
Get PDFBackground/Aims: To evaluate the performance of an artificial intelligence (AI) model for detecting and monitoring microbial keratitis (MK) using anterior segment optical coherence tomography (AS-OCT). Methods: This is a prospective observational study. Patients with clinically suspected MK and healthy participants were included. In addition to routine assessment and treatment with topical fluoroquinolone therapy, patients underwent AS-OCT at each clinic visit. These images were tested on our DeepLabV3 network-based AI model, which aims to diagnose and record changes to infiltrate sizes of MK lesions over time. Results: The AI model accurately captured MK lesions in 93% of cases (152/163). MK was not detected in scans from healthy eyes, and there were no cases of artefact being falsely detected. The model had a sensitivity of 93% (95% CI 88% to 97%), specificity of 100% (95% CI 88% to 100%), positive predictive value of 100% (95% CI 98% to 100%) and negative predictive value of 73% (95% CI 61% to 83%). Using only the corneal component with masking of the anterior chamber, the AI model showed agreement on change with both observers in 76% (13/18) cases. Conclusions: This AI framework reliably identified MK lesions using AS-OCT, with high sensitivity and specificity. The framework was able to identify change in most cases compared with corneal specialists
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