Jobflow: Computational Workflows Made Simple

We present Jobflow, a domain-agnostic Python package for writing computational workflows tailored for high-throughput computing applications. With its simple decorator-based approach, functions and class methods can be transformed into compute jobs that can be stitched together into complex workflows. Jobflow fully supports dynamic workflows where the full acyclic graph of compute jobs is not known until runtime, such as compute jobs that launch other jobs based on the results of previous steps in the workflow. The results of all Jobflow compute jobs can be easily stored in a variety of filesystem- and cloud-based databases without the data storage process being part of the underlying workflow logic itself. Jobflow has been intentionally designed to be fully independent of the choice of workflow manager used to dispatch the calculations on remote computing resources. At the time of writing, Jobflow workflows can be executed either locally or across distributed compute environments via an adapter to the FireWorks package, and Jobflow fully supports the integration of additional workflow execution adapters in the future

Activated carbon functionalized with amine sites as an efficient alternative for gold thiosulfate recovery

Thiosulfate is a non-toxic and efficient leaching agent that could be employed instead of cyanide for extracting gold from ores. Nevertheless, it is not commonly used in the gold mining industry due to the challenge that represents the recovery of the formed gold thiosulfate complex from the leachate. Several alternatives such as precipitation methods and adsorption onto amine-rich resins have been attempted for solving this problem. However, neither of them have been proven fully effective or compatible with current hydrometallurgical processes. In this research, the functionalization of granular active carbon with covalently grafted primary and quaternary amine sites is proposed, for enhancing its ability at trapping Au thiosulfate. The functionalized carbons accomplish up to 100 % Au recovery (pristine carbon recovers 86%). In-depth solid characterization techniques (XPS, TOF-SIMS, FTIR, PXRD) have revealed that the adsorption mechanism of Au thiosulfate onto amine groups depends on the pH of the solution: at acid pH, an ion exchange mechanism seems to be the dominant process. Under basic conditions, the formation of Au⁰ species is evidenced, in addition to ion-exchange phenomena. Elution of the gold loaded samples has been achieved with a yield up to 76 % with Na₂S₂O₃ and NaCl solutions

Towards a better detection of patients at-risk of linezolid toxicity in clinical practice: a prospective study in three Belgian hospital centers

Linezolid is a last-resort antibiotic for infections caused by multidrug-resistant microorganisms. It is widely used for off-label indications and for longer than recommended treatment durations, exposing patients at higher risk of adverse drug reactions (ADRs), notably thrombocytopenia. This study aimed to investigate ADR incidence and risk factors, identify thrombocytopenia-related trough levels based on treatment duration, and evaluate the performance of predictive scores for ADR development. Adult in-and outpatients undergoing linezolid therapy were enrolled in three hospitals and ADRs and linezolid trough levels prospectively monitored over time. A population pharmacokinetic (pop-PK model) was used to estimate trough levels for blood samples collected at varying times. A multivariate analysis based on 63 treatments identified treatment duration ≥ 10 days and trough levels > 8 mg/L as independent risk factors of developing thrombocytopenia, with high trough values correlated with impaired renal function. Five patients treated for > 28 days did not develop thrombocytopenia but maintained trough values in the target range (< 8 mg/L). The Buzelé predictive score, which combines an age-adjusted Charlson comorbidity index with treatment duration, demonstrated 77% specificity and 67% sensitivity to predict the risk of ADR. Thus, our work supports the necessity of establishing guidelines for dose adjustment in patients with renal insufficiency and the systematic use of TDM in patients at-risk in order to keep trough values ≤ 8 mg/L. The Buzelé predictive score (if ≥ 7) may help to detect these at-risk patients, and pop-PK models can estimate trough levels based on plasma samples collected at varying times, reducing the logistical burden of TDM in clinical practice

EnergyScope Pathway: An open-source model to optimise the energy transition pathways of a regional whole-energy system

Due to the imperative nature of addressing climate change, the energy transition is currently underway, prompting the recognition of its urgency. Energy system optimisation models have emerged as crucial tools to assist policymakers in formulating laws and regulations that facilitate the transition towards carbon neutrality. While numerous models have been developed to explore various scenarios and define long-term objectives, only a few models focus on optimising the specific pathway to achieve these objectives. Many existing models lack the necessary time resolution to capture the integration of intermittent renewable energies; or are not open-source, creating a challenge in terms of transparency and reproducibility. This paper introduces EnergyScope Pathway, an open-source and documented model that addresses these limitations. It specifically optimises investment strategies for the whole-energy system over a 30-year period, or more, and optimising its hourly operation. This approach allows for a comprehensive evaluation of the effective integration of intermittent renewable energy sources. The model has a concise and efficient formulation, enabling its execution on personal laptops within approximately 15 min. By applying the model to the case study of Belgium, which presents challenges due to limited potential for renewable energy, we illustrate the importance of four pillars: energy efficiency, renewable energies, sector coupling, electrification and imports. The result pave the way to a new and incremental tool to support decision makers. In comparison to non open-source models, we verified the model’s results with similar studies and found consistency in terms of technico-economic estimations

Inside an EDMO hub: Overview of a selection of EDMO BELUX initiatives

This presentation outlines the objectives of EDMO BELUX and a series of concrete project outputs in the fields of fact-checking, OSINT investigation, media education, and academic research on dis/misinformation. It is intended for a delegation from Armenia, Moldova and Ukraine, in the context of the International Training Programme (ITP) on Media Development and Democratic Media-Regulation in a New Digital Era

Time-of-day-dependent variation of the human liver transcriptome and metabolome is disrupted in MASLD

Background & Aims Liver homeostasis is ensured in part by time-of-day-dependent processes, many of them being paced by the molecular circadian clock. Liver functions are compromised in metabolic dysfunction-associated steatotic liver disease (MASLD) and metabolic dysfunction-associated steatohepatitis (MASH), and clock disruption increases susceptibility to MASLD progression in rodent models. We therefore investigated whether the time-of-day-dependent transcriptome and metabolome are significantly altered in human steatotic and MASH livers. Methods Liver biopsies, collected within an 8 h-window from a carefully phenotyped cohort of 290 patients and histologically diagnosed to be either normal, steatotic or MASH hepatic tissues, were analyzed by RNA sequencing and unbiased metabolomic approaches. Time-of-day-dependent gene expression patterns and metabolomes were identified and compared between histologically normal, steatotic and MASH livers. Results Herein, we provide a first-of-its-kind report of a daytime-resolved human liver transcriptome-metabolome and associated alterations in MASLD. Transcriptomic analysis showed a robustness of core molecular clock components in steatotic and MASH livers. It also revealed stage-specific, time-of-day-dependent alterations of hundreds of transcripts involved in cell-to-cell communication, intracellular signaling and metabolism. Similarly, rhythmic amino acid and lipid metabolomes were affected in pathological livers. Both TNFα and PPARγ signaling were predicted as important contributors to altered rhythmicity. Conclusion MASLD progression to MASH perturbs time-of-day-dependent processes in human livers, while the differential expression of core molecular clock components is maintained. Impact and implications This work characterizes the rhythmic patterns of the transcriptome and metabolome in the human liver. Using a cohort of well-phenotyped patients (n = 290) for whom the time-of-day at biopsy collection was known, we show that time-of-day variations observed in histologically normal livers are gradually perturbed in liver steatosis and metabolic dysfunction-associated steatohepatitis. Importantly, these observations, albeit obtained across a restricted time window, provide further support for preclinical studies demonstrating alterations of rhythmic patterns in diseased livers. On a practical note, this study indicates the importance of considering time-of-day as a critical biological variable which may significantly affect data interpretation in animal and human studies of liver diseases