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Combined impact of diabetes mellitus and substance use on injury risk: a nationwide population-based cohort study in Taiwan
Predictive Registry Optimization of Molecular Adsorbates on Solid Surfaces
ABSTRACT Understanding and predicting how large organic molecules adsorb on crystalline substrates is essential for designing functional surfaces in electronics, catalysis, and supramolecular chemistry. Standard quantum‐chemical approaches often fail for large π‐conjugated molecules due to size and conformational diversity. We present a physically intuitive, generalizable registry analysis that overcomes this by maximizing the overlap between surface‐oriented hydrogen atoms (“spikes”) and the periodic graphite hexagon centers (“pockets”) in a Monte Carlo‐like approach. Inspired by the alkane‐on‐graphite model, the framework extends to structurally complex architectures to assign adsorption geometries with high resolution, without costly computations. Registry scoring applied to STM data enabled determining the absolute conformation of atropisomers, demonstrating geometric registry as an applicable measure for predicting large‐molecule arrangements on surfaces.
Correlation of NBME pharmacology subject exam performance with medical school internal pharmacology scores and academic metrics
Direct microbiota profiling of apheresis-associated products for microbiological insights in cell therapy
Incorporation of Organic Counter‐Cations Into Poly(Heptazine Imide) Networks for Promoting Proton‐Coupled Electron Transfer During Photocatalytic H <sub>2</sub> O <sub>2</sub> Evolution
ABSTRACT Nitrogen based onium ions such as methylammonium (MA + ), formamidinium (FA + ), and tetramethylammonium (TMA + ) were used as counterions in poly(heptazine imide) (PHI) networks via a protonation‐acid base reaction strategy. This creates all organic PHIs. Chemical composition analysis confirmed the successful accommodation of target species, resulting in a maximum incorporation of 1 cation per ideal PHI unit cell. Structural characterization confirmed crystal phase consistency to that of parent Na‐PHI. Photocatalytic H 2 O 2 evolution was chosen as a model reaction. Under ambient conditions, MA + ‐PHI showed the best performance, producing 7.6 mmol g − 1 H 2 O 2 after 1 h of 427 nm LED irradiation, corresponding to an AQY of 13.9% and a 42% activity enhancement over the Na‐PHI analogue. When an additional oxygen pressure of 3 bars is applied, the H 2 O 2 yield increased to 36.5 mmol g − 1 , while AQY increased proportionally to ∼66.8%, being one of highest outputs reported to date. Photochemical and photo‐charging experiments suggest that methylammonium moieties stabilize photoelectrons though coulombic interaction in an effective manner, while proton conductivity and photocatalytic experiments point out toward a PCET driven mechanism responsible for the recorded H 2 O 2 rate enhancements. These results showcase that counterion replacement, as applied in organic perovskites, also improves carbon nitride photosynthesis.
Combining blast resistance and high yield in F1 aromatic rice through classical hybrid breeding
Polyphenol profiling and multi-target antioxidant, anti-inflammatory and antidiabetic activity of Sorbus commixta Hedl. leaves
Abstract Sorbus commixta , a plant from the Rosaceae family, is native to Asia and cultivated in Europe and North America. Here, we evaluated the potential of S. commixta leaves as a source of biologically active compounds, including rare flavanones. The methanol-water extract (ME) and its bioactive polyphenol-enriched fractions were assessed for phytochemical composition, biological activity, and composition-activity relationships. A total of 78 compounds were identified by UHPLC-PDA-ESI-MS/MS, with a content reaching 589 mg/g of dry weight. Among the tested samples, ME and the n -butanol fraction (BF) exhibited the strongest biological effects. Both significantly protected human plasma components against peroxynitrite-induced oxidative and nitrative stress (ex vivo model) and inhibited the release of pro-inflammatory cytokines (IL-1β, IL-2, TNF-α) from stimulated human peripheral blood mononuclear cells in vitro. The BF fraction also demonstrated pronounced antidiabetic activity, showing approximately 17- to 26-fold stronger effects than acarbose and aminoguanidine in inhibiting α-glucosidase and the formation of advanced glycation end products in vitro. Statistical analysis revealed significant correlation of the observed effects with polymeric proanthocyanidins, flavonol diglycosides, caffeoylquinic acids, and monoglycosides of flavonols and flavanones. These findings support further in vivo investigation of S. commixta leaf extracts and highlight the need for their standardised quality control strategies.
Extended Endocyclic Conjugation and <i>N,N</i> ‐Bidentate Chelation Alleviate the Capacity–Stability Trade‐Off in Organic Magnesium Battery Cathodes
ABSTRACT Rechargeable Mg batteries represent an appealing post‐lithium energy‐storage technology, yet their advancement is hampered by the scarcity of cathode materials combining high capacity, rapid kinetics, and long‐term cycling stability. In this study, we propose a molecular design strategy integrating extended endocyclic conjugation with polydentate Mg 2+ coordination. Using hexaazatriphenylene (HATN), a rigid planar macrocycle featuring extensive π‐conjugation and N , N ‐bidentate chelating sites, as the Mg‐storage active center, we constructed polymer cathodes through monothioether and dithioether linkages. Theoretical and experimental analyses reveal that the HATN unit enables high‐capacity, multi‐electron reversible Mg 2+ storage while maintaining structural stability via efficient charge buffering through strong electron delocalization, offering a notable advantage in a “capacity‒delocalization” evaluation framework. The thioether linkage suppresses dissolution and yields high surface area with hierarchical porosity, boosting interfacial kinetics and Mg 2+ transport. The resulting polymer cathode delivers a high capacity of 370 mAh g ‒1 at 0.1 A g ‒1 , superior rate capability (94 mAh g ‒1 at 5.0 A g ‒1 ), and exceptional cycling stability (95% capacity retention over 500 cycles at 1.0 A g ‒1 ). This work presents an innovative molecular‐level design strategy for high‐performance organic Mg‐battery cathodes, advances the mechanistic understanding of multivalent‐ion storage, and provides a new paradigm for rational electrode engineering for multivalent battery systems.
Enrichment of mutated DNA enables ultra-sensitive ctDNA detection in NSCLC using shallow targeted sequencing
A Molecular Trimming Strategy for Hypoxia‐Tolerant Photosensitizers With Enhanced cGAS‐STING Activation
ABSTRACT The development of effective photosensitizers for photo‐immunotherapy is highly desirable yet remains challenging, particularly given the prevailing reliance on π‐conjugation extension in conventional molecular design. Herein, we propose a counterintuitive “π‐bridge trimming” strategy to construct high‐performance Ir(III) complexes photosensitizers. Unlike the conventional π‐extension approach, the three‐ring fused TTz‐Ir outperforms its π‐extended five‐ring fused analog TBTz‐Ir in multiple aspects, including molar absorptivity, solubility, photocatalytic activity, and photocytotoxicity. Mechanistic studies revealed that the superior performance of TTz‐Ir stems from its longer triplet‐state lifetime, more efficient charge separation, and transport favoring type I reactive oxygen species (ROS) generation. Upon light irradiation, TTz‐Ir not only produces 1 O 2 via energy transfer, but also efficiently generates type I ROS such as O 2 •− , H 2 O 2 , and •OH, primarily through oxygen reduction reaction (ORR) and water oxidation reaction (WOR) pathways, ensuring robust photocytotoxicity even under hypoxia. These ROS induces mitochondrial and nuclear DNA damage, leading to activation of the cGAS‐STING pathway and robust antitumor immunity. When encapsulated into DSPE‐PEG 2000 ‐Biotin, TTz‐Ir NPs achieve effective tumor accumulation and significant tumor suppression in vivo. This work provides a novel molecular design paradigm and efficient metal complexes for photo‐immunotherapy.
FusionDiff: a dual-path diffusion-based framework for few-shot authenticity analysis of ceramic microstructures
Abstract The authenticity of ceramic components is closely tied to their microscopic structures, making automatic and accurate identification essential for quality control. However, this task is often constrained by the scarcity of labeled samples. This study investigates the potential of large-scale pretrained diffusion models as feature extractors, leveraging the rich visual priors embedded in their generative processes to provide a robust semantic foundation for small-sample learning. To address the limitations of the original U-Net in global representation modeling and the weak local-detail sensitivity of DeiT, we propose a dual-path fusion encoder, FusionDiff. Within a frozen Stable Diffusion V1.4 framework, CNN and adapter-enhanced DeiT paths operate in parallel and are deeply integrated via feature gating. Following a “self-supervised pretraining + supervised fine-tuning” paradigm, classification is performed using a Random Forest classifier. On our custom ceramic dataset, FusionDiff achieves a test accuracy of 99.07%, outperforming SD-CNN (97.44%), DeiT (96.30%), and ResNet50 (97.00%) under a unified self-supervised evaluation protocol. Even under extremely small-sample conditions ( $$n = 50$$ ), the model attains 90.7% validation accuracy, demonstrating competitive data efficiency and cross-domain generalization capability.
In Situ Synchronized SERS‐SEIRAS Unveils Cation‐Regulated Interfacial Water and Intermediates in the Oxygen Reduction Reaction
ABSTRACT Interfacial water plays a crucial yet poorly understood role in the alkaline oxygen reduction reaction (ORR) by modulating the adsorption of oxygen intermediates and mediating proton‐coupled electron transfer (PCET). However, the lack of techniques to dynamically correlate interfacial water with adsorbed intermediates makes it difficult to elucidate the mechanism governing the evolution of intermediate species. Here, we report a synchronized, site‐consistent SERS–SEIRAS platform that tracks interfacial water and surface‐adsorbed species (OOH ad and OH ad ) in real time during cation‐dependent ORR. Our results show that decreasing cation hydration energy induces the formation of an interfacial water layer with weak hydrogen bonding, low orientation constraints, and high dynamic flexibility, which diminishes its interactions with OOH ad and OH ad . This structure enhances water and oxygen transport and weakens OH ad solvation, thereby reducing OH ad coverage and accelerating the final PCET step. Our results reveal how cations reshape the interfacial hydrogen‐bond network to control ORR kinetics. More broadly, this work demonstrates the power of multi‐spectroscopic coupling for probing dynamic electrocatalytic interfaces and offers a strategy for improving catalyst performance via electrolyte and interface engineering.
A new dual-scale nearest neighbor statistical feature construction algorithm for imbalanced data oriented to Gaussian naive bayes classifiers
Abstract To address the performance degradation of Gaussian Naive Bayes (GNB) classifier on imbalanced datasets caused by sparse minority class features and severe class overlap, this paper proposes a new feature construction algorithm based on dynamic dual-scale nearest neighbor statistical ratio (NNDSR). The core of NNDSR is a dynamic dual-scale nearest neighbor mechanism, which is designed to accurately extract the local aggregation characteristics of samples and the inter-class boundary information. On this basis, new features are generated through cross-class and dual-scale statistical ratio operations. These features possess both strong discriminability and Gaussian distribution adaptability, which can significantly amplify class differences and effectively approximate the core assumptions of GNB. By optimizing the information expression of minority classes and enhancing class separability with these features, the algorithm avoids the information distortion problem of traditional sampling techniques and solves the mismatch between general feature enhancement algorithms and GNB’s core assumptions. Comparative experiments were conducted on 22 UCI datasets with varying scales, dimensions and imbalance ratios. Results show that NNDSR significantly outperforms the original data and 16 mainstream algorithms including sampling, feature enhancement and classifier-level optimization methods in core classification metrics such as AUC, G-mean and F-measure, with a notable improvement in the recognition accuracy of minority classes. Scalability tests further confirm its efficiency and stability on datasets with ten-thousand-level samples and within one hundred dimensions. This paper provides a robust new feature construction algorithm for GNB to handle imbalanced data, with strong practical application value.
Interfacial Proton Ordering Near the Electrode Surface Directs Carbonyl Electroreduction to Methylene
ABSTRACT Carbonyl‐to‐methylene deoxygenation is a fundamental transformation in organic synthesis, but conventional Clemmensen and Wolff–Kishner–Huang reductions require harsh acidic or basic conditions. Electrochemical reduction offers a milder alternative, yet commonly stops at the alcohol stage because the initially formed alcohol intermediate desorbs from the electrode before further C─O bond activation. Here, we report a ‐Gly interfacial catalytic system for aqueous electrochemical carbonyl‐to‐methylene conversion. In this system, the Pd‐rich electrode and glycine‐mediated interfacial regulation cooperate to retain alcohol intermediates at the electrified interface and promote their subsequent deoxygenation to methylene products. Time‐dependent reaction analysis supports a stepwise pathway involving initial carbonyl hydrogenation to an alcohol intermediate followed by further deoxygenation. Mechanistic and structural studies suggest that Pd sites supply surface H*, electron‐deficient Ni‐related sites generated through Ni─Pd coordination assist alcohol‐intermediate retention, and glycine regulates local proton availability and H* coverage in the interfacial region. This work highlights the ‐Gly system as an effective interfacial platform for directing carbonyl electroreduction beyond the alcohol endpoint under mild aqueous conditions.
Advancing three-dimensional tendon imaging using laboratory X-ray phase contrast techniques and refined sample preparation
Abstract Tendinopathy is of great socio-economic importance, with high rates of prevalance in both athletic and non-athletic populations. Despite this, there remains limited understanding of the three-dimensional macro and microscopic anatomy and its significance in health, clinical and sub-clinical disease due to difficulties in gaining three-dimensional images of tissue volumes. Although histology is considered the gold standard for pre-clinical tendon imaging, the tissue is notoriously difficult to process and section, leading to a high incidence of artefacts. X-ray phase contrast imaging (XPCi) is becoming increasingly important with regards to three-dimensional imaging of biological tissues, and has shown promise in tendon imaging with synchrotron radiation, however laboratory based imaging and associated sample preparation protocols have yet to be validated. samples in this work, equine superficial digital flexor tendons were prepared using various combinations of PBS, 10% neutral buffered formalin, 70% and 100% ethanol and imaged using a laboratory based edge illumination XPCi system in a custom made 3D printed container. Consistent with other findings for tissue, contrast for tendon tissue was found to be maximised when dehydrated in ethanol, while the fixation medium has no notable affect on contrast.
Research on comprehensive drought index prediction model based on CNN-LSTM
Precise Regulation of Intrachannel Negative Charge Density in Metal‐Organic Frameworks for Efficient Alkali‐Ion Transport
ABSTRACT Charged nanochannels are critical for efficient cation transport in metal‐organic frameworks (MOFs); however, the relationship between intrachannel negative charge density and ionic conductivity remains poorly understood. Here, we report structurally analogous MOFs with nanochannels of precisely tunable negative charge density: neutral N–MOF, moderately charged M–MOF, and highly charged H–MOF. Our results show that intrachannel negative charge density regulates the electrostatic microenvironment and host‐guest interactions, thereby controlling ion‐pair dissociation, cation hopping, and the concentration of mobile charge carriers. Fixed negatively charged groups within the MOF nanochannels promote salt dissociation and provide hopping sites for ion migration. However, excessive charge density in H–MOF causes electrostatic anchoring that restricts Li + mobility, whereas the moderate charge density in M–MOF provides the optimal balance between ion dissociation and ion transport. Accordingly, ionic conductivity follows the order M–MOF > H–MOF > N–MOF for both Li + and Na + transport. M–MOF achieved ionic conductivities of 1.56 mS cm −1 for Li + and 1.38 mS cm −1 for Na + at 30°C, establishing precise intrachannel charge regulation as a design principle for next‐generation solid‐state electrolytes.