Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS.

The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information.

All-Polyethylene Tibias Equal to Metal-Backed Tibias in Primary Total Knee Arthroplasty: A Systematic Review and Meta-Analysis.

We sought to conduct a systematic review of the literature and a meta-analysis of post-operative outcomes following TKA with an all-polyethylene tibial (APT) or a metal-backed tibial component (MBT). A systematic review of the literature was conducted to identify all studies comparing APT and MBT for TKA based upon rates of complications, revisions, reoperation, and patient-reported outcomes. Data was pooled and relative risk of each outcome measure at short (< 5 year), mid (5-10 year), and long (> 10 year) follow-up was calculated.

Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering.

Proton transfer processes form the foundation of many chemical processes. In excited-state intramolecular proton transfer (ESIPT) processes, ultrafast proton transfer is impulsively initiated through light. Here, we explore time-dependent coupled atomic and electronic motions during and following ESIPT through computational time-resolved resonant inelastic X-ray scattering (RIXS).

Significance of the Double Bond in the Acyl Chain of Cardiolipin Revealed by the Partial Unfolding Dynamics of Cytochrome c Using Femtosecond Transient Absorption Spectroscopy.

Cytochrome c () released from the mitochondrion acts as a trigger for the onset of apoptosis in which a double bond of cardiolipin () is oxidized upon interaction with . To understand the interaction dynamics of with the double bond of , having acyl chains with a systematic increase in the number of double bonds, 0 (), 1 (), and 2 (), were complexed with , and their excited-state dynamics were studied using femtosecond time-resolved pump-probe spectroscopy. Steady-state and femtosecond transient absorption spectra revealed a systematic increase in the partial unfolding of with an increase in double bonds in , as observed by the enhanced fluorescence intensity and lifetime of tryptophan due to variations in the resonance energy transfer and extended global conformational relaxation time constants.

The Natural Products Magnetic Resonance Database (NP-MRD) for 2025.

The Natural Products Magnetic Resonance Database (NP-MRD; https://np-mrd.org) is a comprehensive, freely accessible, web-based resource for the deposition, distribution, extraction, and retrieval of nuclear magnetic resonance (NMR) data on natural products (NPs). The NP-MRD was initially established to support compound de-replication and data dissemination for the NP community.

Regulatory networks: Linking toxin production and sporulation in Clostridioides difficile.

Clostridioides difficile has been recognized as an important nosocomial pathogen that causes diarrheal disease as a consequence of antibiotic exposure and costs the healthcare system billions of dollars every year. C. difficile enters the host gut as dormant spores, germinates into vegetative cells, colonizes the gut, and produces toxins TcdA and/or TcdB, leading to diarrhea and inflammation.

South African Rheumatism and Arthritis Association 2024 updated guidelines for the management of rheumatoid arthritis.

The management of rheumatoid arthritis (RA) requires early diagnosis and prompt initiation of therapy, together with lifestyle interventions, particularly smoking cessation. These guidelines recommend a treat-to-target strategy using a composite disease activity score at each visit, with frequent follow-up and escalation or switching of disease-modifying antirheumatic drug (DMARD) therapy until the goal of low disease activity is achieved. A stepwise algorithm for DMARD therapy is provided.

Polaritonic Chemistry Using the Density Matrix Renormalization Group Method.

The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in polaritonic methods for simulating polaritonic chemistry under electronic strong coupling, their capabilities are limited, especially in cases where the molecule also features strong electronic correlation. To bridge this gap, we have developed a novel method for cavity QED calculations utilizing the Density Matrix Renormalization Group (DMRG) algorithm in conjunction with the Pauli-Fierz Hamiltonian.

Electronic structure simulations in the cloud computing environment.

The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages and libraries, such as NWChem, NWChemEx, Scalable Predictive Methods for Excitations and Correlated Phenomena, ExaChem, and Fermi-Löwdin orbital self-interaction correction on Azure Quantum Elements, Microsoft's cloud services platform for scientific discovery.

Response of maiden ewes to the 'ram effect' is a robust management practice and a candidate selection trait for enhanced reproductive performance in drylands.

Management of reproduction that relies on naturally based solutions is extremely important to counter the negative perception around hormone-based interventions. In Mediterranean latitudes and wider regions of non-tropical drylands, sheep do not normally ovulate during spring but exposure to a ram can induce oestrus and ovulation. This study assesses the response of maiden Barbarine ewes in drylands to the 'ram effect' during springtime and estimates the genetic parameters of this response.

The Curious Case of Pu: Insight on 5f Orbital Activity from Inductively Coupled Plasma Tandem Mass Spectrometry (ICP-MS/MS) Reactions.

A comprehensive understanding of when and how 5f orbitals participate in complex chemical bonding is important for a variety of applications. The actinides are unique in that they possess 5f orbitals and can access high oxidation states, which make them attractive for use in catalysis. Fundamental studies of actinide-ligand interactions offer a mechanism to examine the activation of the 5f orbitals so that the selectivity of 5f orbitals can be assessed.

Prediction of urban surface water quality scenarios using hybrid stacking ensembles machine learning model in Howrah Municipal Corporation, West Bengal.

In the pursuit of understanding surface water quality for sustainable urban management, we created a machine learning modeling framework that utilized Random Forest (RF), Cubist, Extreme Gradient Boosting (XGB), Multivariate Adaptive Regression Splines (MARS), Gradient Boosting Machine (GBM), Support Vector Machine (SVM), and their hybrid stacking ensemble RF (SE-RF), as well as stacking Cubist (SE-Cubist), to predict the distribution of water quality in the Howrah Municipal Corporation (HMC) area in West Bengal, India. Additionally, we employed the ReliefF and Shapley Additive exPlanations (SHAP) methods to elucidate the underlying factors driving water quality. We first estimated the water quality index (WQI) to model seven water quality parameters: total hardness (TH), pH, total dissolved solids (TDS), dissolved oxygen (DO), biochemical oxygen demand (BOD), calcium (Ca), magnesium (Mg).

Metal-Ligand Covalency in the Valence Excited States of Metal Dithiolenes Revealed by S 1s3p Resonant Inelastic X-ray Scattering.

Metallo dithiolene complexes with biological and catalytic relevance are well-known for having strong metal-ligand covalency, which dictates their valence electronic structures. We present the resonant sulfur Kβ (1s3p) X-ray emission spectroscopy (XES) for a series of Ni and Cu bis(dithiolene) complexes to reveal the ligand sulfur contributions to both the occupied and unoccupied valence orbitals. While S K-edge X-ray absorption spectroscopy played a critical role in identifying the covalency of the unoccupied orbitals of metal dithiolenes, the present focus on XES explores the occupied density of states.

Structural and solvent modulation of symmetry-breaking charge-transfer pathways in molecular triads.

Whereas the photoinduced charge-transfer properties of electron donor-acceptor dyads are now well understood, those of symmetric conjugated architectures containing several identical donor-acceptor branches have started to be scrutinised much more recently. Here, we report on our investigation of the charge-transfer dynamics of a series of formally centrosymmetric triads consisting of a quadrupolar dihydropyrrolopyrrole core substituted with two identical diphenylethynyl lateral branches. Using a combination of time-resolved electronic and vibrational spectroscopies, we show that these molecules exhibit rich excited-state dynamics, which includes three different types of symmetry-breaking charge-transfer processes depending on the nature of the end substituents on the core and branches as well as on the solvent: (i) excited-state symmetry breaking within the core; (ii) charge transfer from the core to one of the two branches; (iii) charge transfer between the two branches.

Peripheral Blood Neutrophil Nadir and Time to Platelet Recovery during Induction Chemotherapy: Predictors of Clinical Outcomes and Markers for Optimizing Induction Treatment Intensity in Acute Lymphoblastic Leukemia.

Objective: To study the kinetics of blood count nadir and time to recovery and find its association with clinical outcomes in a cohort of Acute Lymphoblastic Leukemia (ALL).

Methods: Data from 243 cases treated between January 2018 to December 2020 was retrospectively analysed. Along with baseline data, serial measures of peripheral blood counts, nadir, and time to partial and complete recovery of counts during course of induction chemotherapy were recorded.

Mapping Research Trends and Collaborative Networks in Swarm Intelligence for Healthcare Through Visualization.

Swarm intelligence, evolved from the self-organized behavior of social insects, has become an essential method under artificial intelligence for handling complex and dynamic issues. This study visualizes and analyzes the use of swarm intelligence in healthcare, focusing on its role in managing rising medical data complexity, optimizing diagnostic and therapeutic solutions, and supporting personalized healthcare. The analysis, based on literature from Scopus (2003-2024) using Biblioshiny and VOSviewer, reveals a strong increase in publications since 2017, with central themes around disease diagnosis, treatment optimization, medical image analysis, and real-time patient monitoring through frameworks like the Internet of Medical Things (IoMT) and swarm learning.

Role of glycogen metabolism in virulence.

Glycogen plays a vital role as an energy reserve in various bacterial and fungal species. possesses a glycogen metabolism operon that contains genes for both glycogen synthesis and utilization. In our investigation, we focused on understanding the significance of glycogen metabolism in the physiology and pathogenesis of .

Global Community Health Screening and Educational Intervention for Early Detection of Cardiometabolic Renal Disease.

The global burden of cardiometabolic renal disease is increasing, particularly in underserved communities. Twinepidemic Inc.'s Galvanize Healthy Living program conducts community screenings, risk assessments, and educational interventions globally.