bluuebunny/crossref_metadata_2025 huggingface dataset:
Avoiding Overestimation and the ‘Black Box’ Problem in Biofluids Multivariate Analysis by Raman Spectroscopy: Interpretation and Transparency With the SP‐LIME Algorithm
Authors: Bratchenko Lyudmila A. , Bratchenko Ivan A.
Published: December 2024

Raman spectroscopy, in combination with multivariate analysis, is a powerful analytical tool for solving regression and classification problems in various fields—from materials science to clinical practice. However, in practical applications, experimental studies and the implementation of Raman spectroscopy present numerous challenges, including multicollinearity in spectral data and the ‘black box’ problem of complex analytical models. To avoid these problems, the proposed classification and regression models require proper interpretation. This study makes use of a comparative analysis of explanation methods based on the SP‐LIME (local interpretable model‐agnostic explanations with submodular pick) algorithm of a bilinear model (projection onto latent structures [PLS]) and a nonlinear model (one‐dimensional convolutional neural network [CNN]). The models to be interpreted are trained to solve the regression task of the blood serum Raman characteristics and the urea levels. Effective SP‐LIME evaluation of the blood Raman spectra revealed that in urea analysis for both PLS and CNN models, the important band is at 1003 cm−1. This approach is based on the value of the root mean square error estimation only when a single Raman band is analyzed. The aim of this paper is to develop an approach to explain the operation of the analytical models and provides the way to reveal the exact Raman bands with the biggest impact on the model performance.
Writing and optical characteristics of anti‐glare screens for educational applications
Authors: Kurashige Makio , Kosaka Yosuke , Ishida Kazutoshi , Shibata Takashi
Published: December 2024

As electronic displays have become to be used under ambient illumination environment, the situations have been increased which the screens are exposed to the various types of ambient light sources. Since the reflection of ambient light by the screen generally results in the lack of visibility of the displayed contents, anti‐glare layer (AGL) on top of the screen has been applied to suppress unwanted reflection. Meanwhile, handheld digital devices have been actively adopted to enhance the quality of learning experiences. Although it was pointed out that the impact of glare may lead to shorter viewing distance or poor posture of the students, there was not enough information regarding the relation between writing and optical characteristics of the anti‐glare screen. The purpose of this study is to provide information, which will help to select the appropriate screens for each application. Through the experiments with different AGLs and the displays, coefficient of friction, gloss value, sparkle contrast, and display modulation transfer function (MTF) were selected to characterize the writing and the optical characteristics. While the trend of the gloss values was similar to that of the display MTF, the trend of the sparkle contrast was different from them. These results were summarized as radar charts.
Association of Preoperative Physical Fitness With Post‐Esophagectomy Pneumonia in Older With Locally Advanced Esophageal Cancer: An Exploratory Prospective Study
Authors: Harada Tsuyoshi , Tsuji Tetsuya , Ueno Junya , Konishi Nobuko , Yanagisawa Takumi , Hijikata Nanako , Ishikawa Aiko , Hashimoto Kakeru , Kagaya Hitoshi , Tatematsu Noriatsu , Zenda Sadamoto , Kotani Daisuke , Kojima Takashi , Fujita Takeo
Published: December 2024

Backgrounds

Currently, there is a lack of evidence of prehabilitation during neoadjuvant chemotherapy (NAC) to prevent pneumonia of older patients. This study aimed to investigate the association of preoperative physical fitness after NAC with post‐esophagectomy pneumonia in older patients with locally advanced esophageal cancer (LAEC).

Methods

This single‐center exploratory prospective cohort study included 80 patients aged ≥ 65 years with LAEC scheduled for curative esophagectomy after NAC between 2021 and 2023. The post‐NAC short incremental shuttle walk test (ISWT) by sex was established using the Youden index. The association of the post‐NAC short ISWT with postoperative pneumonia was investigated via Firth's penalized logistic regression model with statistical significance set as two‐tailed p < 0.05.

Results

A total of 69 patients were analyzed. The mean post‐NAC ISWT values were 353.5 m. Short ISWT distance was defined as ≤ 395 and ≤ 195 m for men and women, respectively. Postoperative pneumonia developed in 17 (25%) patients. Short post‐NAC ISWT distance was significantly associated with postoperative pneumonia (adjusted odds ratio: 1.840, 95%CI: 1.760–28.440, p = 0.004).

Conclusions

Decline in physical fitness was associated with post‐esophagectomy pneumonia, which may be a key targeted factor of prehabilitation during NAC for older patients with LAEC.
Integrated Photonic Nonreciprocal Devices Based on Susceptibility‐Programmable Medium
Authors: Zhang Yan‐Lei , Li Ming , Xu Xin‐Biao , Wang Zhu‐Bo , Dong Chun‐Hua , Guo Guang‐Can , Zou Chang‐Ling , Zou Xu‐Bo
Published: December 2024

The switching and control of optical fields based on nonlinear optical effects are often limited by relatively weak nonlinear susceptibility, which requiring strong optical pump fields. Here, an optical medium with programmable susceptibility tensor based on polarizable atoms is proposed. Under a structured optical pump, the population of atoms in the ground state could be efficiently controlled by tuning the chirality and intensity of optical fields, and thus the optical response of the medium is programmable in both space and time. The potential of this approach is demonstrated by engineering the spatial distribution of the complex susceptibility tensor of the medium in photonic structures, which enables the realization of nonreciprocal optical effects. Specifically, the advantages of chiral interaction between atoms and photons are investigated in an atom‐cladded waveguide, theoretically showing that strong, rapidly switchable, and reconfigurable isolation of optical signals in a selected optical mode is possible. The susceptibility‐programmable medium provides a promising way to efficiently control the optical field, opening up a wide range of applications for integrated photonic devices and structured optics.
Successful Multi‐Modal Laser Intervention and Histopathological Evaluation of Multiple Glomangiomas
Authors: Fisher Craig , Gadarowski Mary Beth , Roberts Jared , Hivnor Chad
Published: December 2024

Objectives

Glomangiomas are benign vascular malformations that exist within the spectrum of glomuvenous malformations which consist of varying amounts of glomus cells, vascular spaces, and smooth muscle. Glomangiomas are often treated due to associated pain, particularly when located on pressure areas such as the back or extensor surfaces, which can cause difficulty with certain activities and occupational functions. Histologically glomangiomas consist of prominent dilated vascular spaces lined by glomus cells typically situated in the deep‐dermis to subcutaneous fat which limits treatment to modalities capable of reaching the depth of the tumor including excision, sclerotherapy, and laser therapy. To our knowledge laser treatment of glomangiomas has been reported with Nd:YAG (neodymium‐doped yttrium aluminum garnet), long‐pulsed KTP (potassium‐titanyl‐phosphate), and PDL (pulsed‐dye laser). The objective of our case is to compare the clinical and histologic treatment response of glomangiomas to the 595 nm PDL, 755 nm Alexandrite, and 1064 nm Nd:YAG lasers.

Materials and Methods

Two different laser sessions were performed consisting of PDL (Vbeam Prima Pulsed Dye Laser, Candela), Nd: YAG and Alexandrite (GentleMax Pro, Candela) laser pulses. The GentleMax Pro was utilized for both Nd:YAG and Alexandrite laser pulses as it is capable of functioning in both modalities to deliver 1064 nm and 755 nm wavelengths, respectively. Settings were selected to minimize any risk of potential scarring. Punch biopsies were performed following the second session to assess the histologic response to each laser modality.

Results

Treatment response, as measured by clinical flattening, clearance of obvious blue‐red vascular coloration, and resolution of pain, was noted to be most effective for the Alexandrite and Nd:YAG lasers. Procedural and post‐procedural pain was noted to be the lowest with Alexandrite. Anatomically, greatest degree of clinical flattening, color normalization with surrounding skin, and sustained clearance was noted for glomangiomas located on acral sites and the trunk.

Conlusions

Optimal treatment of glomulovenous malformation while minimizing patient discomfort may best be achieved with Alexandrite. The exception would be palmar glomangiomas which appeared to respond better to Nd:YAG.
Phenolic Compounds and Bacteriocins: Mechanisms, Interactions, and Applications in Food Preservation and Safety
Authors: Todorov Svetoslav Dimitrov , de Almeida Beatriz Marinho , Lima Emília Maria França , Fabi João Paulo , Lajolo Franco Maria , Hassimotto Neuza Mariko Aymoto
Published: December 2024

Beneficial properties of different natural antimicrobials are topics of scientific curiosity for improving safety and extending the shelf life of food commodities. In this regard, phenolic compounds, natural molecules known for their antioxidant, anti‐inflammatory, and antimicrobial properties can be right choice. Moreover, bacteriocins, antimicrobial peptides produced by various microorganisms, capable of inhibiting the growth of other bacteria, particularly closely related species can be genuine alternative. Combining phenolic compounds with bacteriocins can enhance antimicrobial effects, extending the shelf‐life of food products by combating spoilage and foodborne pathogens. Despite their potential, the chemical interactions between phenolic compounds and bacteriocins, including synergistic and antagonistic effects, are not well understood. Key areas needing further research include the following: the mechanisms of action against different bacterium types, interactions with cell membranes, enzyme activity, and gene expression; the effects of environmental factors like concentration, pH, temperature, and food matrix specificity on their interactions; and methods for incorporating these compounds into food products and packaging materials to improve food safety. Additionally, the safety, toxicity, allergenicity, sensory properties, nutritional value, regulatory approval, and consumer acceptance of using phenolic compounds and bacteriocins in food products require thorough investigation.
Design of Compact Differentially‐Fed End‐Fire Filtenna With High Selectivity
Authors: Deng Jie , Wang Rui‐Qiong , Zou Peng , Li Jing‐Peng , Yu Ling , Xiang Min , Hu Kun‐Zhi
Published: December 2024

In this letter, a compact differentially‐fed end‐fire filtenna is developed. The developed filtenna consists of three drivers, a director, a reflector, and a pair of U‐shaped strips. Different from conventional Yagi antenna with a single driver, multiple drivers are employed to concurrently broaden the impedance bandwidth and facilitate the filtering response. To further improve the lower frequency selectivity, a pair of split rings is inserted between the driver and the director. And a radiation null at lower frequency is generated due to the out‐of‐phase surface currents on director and split rings. For verification, a prototype with a center frequency of 3.9 GHz is designed, fabricated, and measured. The measurement results have a good agreement with the simulation ones. The developed filtenna has a fractional impedance bandwidth of 14.4% (3.62–4.18 GHz), a peak realized gain of 5.8 dBi, a front‐to‐back ratio over 15 dB within the entire operational band. In addition, the filtenna also owns good filtering response with suppression levels higher than 16 and 25 dB for low‐ and high‐stopband, respectively.
Ultra‐high temporal resolution 4D angiography using arterial spin labeling with subspace reconstruction
Authors: Shen Qijia , Wu Wenchuan , Chiew Mark , Ji Yang , Woods Joseph G. , Okell Thomas W.
Published: December 2024

Purpose

To achieve ultra‐high temporal resolution non‐contrast 4D angiography with improved spatiotemporal fidelity.

Methods

Continuous data acquisition using 3D golden‐angle sampling following an arterial spin labeling preparation allows for flexibly reconstructing 4D dynamic angiograms at arbitrary temporal resolutions. However, k‐space data is often temporally “binned” before image reconstruction, negatively affecting spatiotemporal fidelity and limiting temporal resolution. In this work, a subspace was extracted by linearly compressing a dictionary constructed from simulated curves of an angiographic kinetic model. The subspace was used to represent and reconstruct the voxelwise signal timecourse at the same temporal resolution as the data acquisition without temporal binning. Physiological parameters were estimated from the resulting images using a Bayesian fitting approach. A group of eight healthy subjects were scanned and the in vivo results reconstructed by different methods were compared. Because of the difficulty of obtaining ground truth 4D angiograms with ultra‐high temporal resolution, the in vivo results were cross‐validated with numerical simulations.

Results

The proposed method enables 4D time‐resolved angiography with much higher temporal resolution (14.7 ms) than previously reported (˜50 ms) while maintaining high spatial resolution (1.1 mm isotropic). Blood flow dynamics were depicted in greater detail, thin vessel visibility was improved, and the estimated physiological parameters also exhibited more realistic spatial patterns with the proposed method.

Conclusion

Incorporating a subspace compressed kinetic model into the reconstruction of 4D ASL angiograms notably improved the temporal resolution and spatiotemporal fidelity, which was subsequently beneficial for accurate physiological modeling.
Intra‐ and Inter‐Rater Reliability, Measurement Error and Criteria and Convergent Validities of the Dualpex Plus for the Vaginal Manometry of Pelvic Floor Muscles in Women With Urinary Incontinence
Authors: Carro Daniela Fantin , da Silveira Leda Tomiko Yamada , Baracat Edmund Chada , Haddad Jorge , Lunardi Adriana C. , Ferreira Elizabeth Alves
Published: December 2024

Objective

To test the Intra‐ and inter‐rater reliability, measurement error and criteria and convergent validities of the Dualpex Plus (DP) for vaginal manometry in women with urinary incontinence (UI).

Design

This is a clinimetric properties study.

Setting

University Hospital in Brazil.

Population

One hundred and two women with UI.

Methods

Vaginal manometry was performed with DP and Peritron (Pr), in a random order. Intra‐rater reliability was tested within a 1‐week interval; inter‐rater reliability was tested on the same day by two different evaluators. Perception of contraction and comfort with each device were assessed and compared with Chi‐square or paired t tests. Reliability was evaluated by intraclass correlation coefficient (ICC) with a 95% confidence interval (CI). Criteria (with Pr) and convergent (with Oxford score) validities were evaluated by Pearson's correlation. The standard error of measurement (SEM) and the minimum detectable change were also calculated.

Main Outcome Measures

Intra‐ and inter‐rater reliability, measurement error and criteria and convergent validities of the Dualpex Plus.

Results

DP showed substantial inter‐rater and excellent intra‐rater reliability (ICC = 0.85; 95% CI 0.76–0.91 and 0.90; 95% CI 0.86–0.93, respectively); strong and positive criteria validity (r = 0.83; p < 0.001) and convergent validity (r = 0.45; p < 0.001). Pressure values for pelvic floor muscle contraction were different between DP and Pr [17.61 ± 12.22 vs. 34.91 ± 21.22 cmH2O; p < 0.001]. SEM was doubtful (19%) and the minimum detectable change was 0.152 cmH2O. DP was more comfortable than Pr and perception of contraction was higher for Pr.

Conclusion

Dualpex Plus showed adequate clinimetric properties. Measurement error was considered doubtful. DP was more comfortable than Pr and perception of contraction was higher for Pr.
An Improved Freight Transportation Planning System for Less‐Than‐Truckload Operations of a Third‐Party Logistics Carrier
Authors: Saka Onur Can , Salman F. Sibel
Published: December 2024

Less‐than‐truckload (LTL) transportation is a widely used shipping modality within the logistics industry, facilitating the movement of loads insufficient in size to occupy the entirety of a truck's capacity. Drawing on the real‐life problem of a third‐party logistics (3PL) carrier, which navigates an expansive transportation network and unpredictable demand patterns, we propose a centralized planning approach for LTL transportation, taking advantage of consolidation opportunities at cross‐dock hubs to minimize long‐term freight costs while ensuring on‐time delivery. We present an integer linear programming (ILP) formulation to generate a multi‐day plan with known demands and a daily planning problem (DPP) model to be solved daily, emulating the available order information in a real planning scenario. DPP optimizes truck routes and loading plans, incorporating a penalty cost for postponed transportation requests. We devise a novel multi‐stage matheuristic integrating geographical decomposition with tractable integer programming models and column generation‐based heuristics. With this approach, the DPP is solved in fewer than 2 h of run‐time for real problem instances with as high as 1400 transportation orders. We benchmark our results against a baseline heuristic that mirrors the firm's existing planning approach through a multi‐period simulation. Our comparative evaluations reveal a noteworthy 7.8% improvement in long‐term freight costs, concurrently maintaining adherence to the 98% on‐time delivery target.
Robust Error Estimates for Second‐Order Stabilization Finite Element Method for Navier–Stokes Equations With Small Viscosity and Nonsmooth Initial Data
Authors: Yang Shuo , Wang Wansheng , Jin Chengyu
Published: December 2024

In this article, we study the fully discrete finite element approximation to the two‐dimensional Navier–Stokes equations with a small viscosity coefficient and initial data by using semi‐implicit two‐step backward differentiation formulae (BDF2) method with variable step‐sizes and grad‐div stabilization. The variable step sizes allow us to take special viscosity‐dependent, locally refined time step sizes and thus prove that the variable step‐size BDF2 method can achieve second‐order convergence in time. By adding the grad‐div stabilization, we obtain a robust, fully discrete error bound in which the constants reduce dependence on inverse powers of the viscosity. Numerical results illustrate the effectiveness of the proposed method for such types of Navier–Stokes equations.
Butterfly Cartilage Inlay Technique for Repairing Medium‐to‐Large‐Sized Tympanic Membrane Perforations
Authors: Yun Ji Min , Kim Dachan , Nam Ju Yun , Son Eun Jin , Moon In Seok , Bae Seong Hoon
Published: December 2024

Objective

The butterfly cartilage inlay technique was originally developed for repairing small tympanic membrane (TM) perforations but is now increasingly used for repairing large TM perforations. Although studies have evaluated the effectiveness of butterfly tympanoplasty for repairing medium‐to‐large‐sized TM perforations, no study has compared its effectiveness with that of the conventional underlay cartilage technique. Therefore, we aimed to evaluate the effectiveness of butterfly tympanoplasty for repairing medium‐to‐large‐sized TM perforations compared with that of the conventional underlay cartilage.

Study Design

Retrospective chart review.

Setting

This retrospective study analyzed patients treated for medium‐to‐large‐sized TM perforations at a tertiary medical center between January 2017 and July 2024.

Methods

We compared the outcomes of butterfly cartilage tympanoplasty with those of the conventional underlay technique, focusing on graft success rate, postoperative hearing outcomes, perioperative complications, and operating time. TM perforation sizes were precisely measured using the ImageJ software.

Results

Among a total of 52 patients, 28 underwent butterfly tympanoplasty and 24 underwent underlay tympanoplasty. Both techniques showed comparable graft success rates (butterfly technique, 92.9%; underlay technique, 83.3%) and minimal perioperative complications. The butterfly technique had a significantly shorter operating time compared with that of underlay tympanoplasty and was performed under local anesthesia. Both groups showed a significant postoperative air‐bone gap (ABG) reduction, with no significant difference in the ABG improvement.

Conclusion

The butterfly technique is effective for medium‐to‐large‐sized TM perforations, offering comparable outcomes to the conventional underlay technique, with the advantages of reduced operating time and the use of only local anesthesia.
Preparation of isocyanate functionalized graphene oxide/thermoplastic polyurethane elastomer nanocomposites and their antistatic properties
Authors: Pang Jiahong , Zhong Jiachun , Yang Yuhao , Yang Kaijie , Yue Mengjie , Pu Zejun , Wu Fang , Yu Dayang , Zheng Pan
Published: December 2024

Graphene oxide (GO) was functionalized with 4, 4‐diphenylmethane diisocyanate (MDI), to obtain the graphene oxide (GO‐MDI) with isocyanate group (NCO). The thermoplastic polyurethane elastomers (TPU)/GO composites with antistatic properties were synthesized by in‐situ polymerization with polycarbonate diol (PCDL), MDI and GO‐MDI as raw materials. The surface resistance of the material was tested, revealing that the surface resistance of the material was reduced from more than 1 × 1012 Ω to 6.67 × 109 Ω when the GO addition was only 0.25 wt%. With the increase of GO addition, the surface resistance showed a trend of continuous decrease, and, it dropped to 3.33 × 107 Ω when the GO content was 1 wt%, which significantly improved its antistatic performance. The addition of GO not only improved the antistatic ability of the material, but also enhanced its mechanical and thermal properties. Especially for the tensile strength and elongation at break, when the amount of graphene oxide was 0.5 wt%, the tensile strength and elongation at break of TPU were 60% and 16% higher than that of pure TPU, respectively. Although the tensile strength and elongation at break decreased when GO addition exceeded 0.5 wt%, they were still higher than that of pure TPU. The glass transition temperature and thermal decomposition temperature of the material increased with the increase of GO addition, and the maximum increase was 1–7 °C. The energy storage modulus (E′) at low temperatures increased from 1848 MPa of pure TPU to 2353 MPa of GO 1 wt% GO was added.

Highlights

The TPU/GO composites with static resistance were synthesized by the in‐situ polymerization of MDI grafted onto GO tablets.

The surface resistance of the TPU/GO was reduced from 1 × 1012 Ω to 6.67 × 109 Ω when 0.25 wt% GO was added, and to 3.33 × 107 Ω when 1 wt% GO was added. The antistatic properties of TPU were effectively improved.

The tensile strength of TPU/GO reached 63.13 MPa when GO content was 0.5 wt%, which is 23.66 MPa higher than that of pure TPU. The elongation at break is increased by 105.1%.

The thermal performance of TPU/GO was improved with the increase of GO content, while both the Tg and Td5% of TPU/GO increased by 1–7 °C.

At the same temperature, the E′ of TPU/GO with 1 wt% GO addition reached 2353 MPa, which is 505 MPa higher than that (1848 MPa) of pure TPU.
Evaluation of methotrexate Pharmacogenomic variation to predict acute neurotoxicity in children with acute lymphoblastic leukemia
Authors: Harris Rachel D. , Taylor Olga A. , Gramatges M. Monica , Hughes Amy E. , Zobeck Mark , Pruitt Sandi , Bernhardt M. Brooke , Chavana Ashley , Huynh Van , Ludwig Kathleen , Klesse Laura , Heym Kenneth , Griffin Timothy , Erana Rodrigo , Bernini Juan Carlos , Choi Ashley , Ohno Yuu , Richard Melissa A. , Morrison Alanna C. , Chen Han , Yu Bing , Lupo Philip J. , Rabin Karen , Scheurer Michael E. , Brown Austin L.
Published: December 2024

Background

Methotrexate is an important component of curative therapy in childhood acute lymphoblastic leukemia (ALL), but the role of genetic variation influencing methotrexate clearance and transport in toxicity susceptibility in children with ALL is not well established. Therefore, we evaluated the association between suspected methotrexate pharmacogenomic variants and methotrexate‐related neurotoxicity.

Methods

This study included children (aged 2–20 years) diagnosed with ALL (2005–2019) at six treatment centers in the southwest United States. Clinical information was abstracted from medical records. Suspected neurotoxic events occurring within 21 days of intravenous and/or intrathecal methotrexate delivered between the end of induction and start of maintenance therapy were independently reviewed by at least two pediatric oncologists. Germline DNA was genotyped and 97 methotrexate pharmacogenomic variants of interest with at least grade 3 evidence were identified using the Pharmacogenomics Knowledge Base. Associations between variants and neurotoxicity were assessed by logistic regression. Data were randomly split (80/20) and random forest was constructed to estimate the ability of the variants to correctly classify neurotoxicity.

Results

Of the 763 patients included in the study, 8.2% (n = 63) developed methotrexate‐associated neurotoxicity. In logistic models, none of the 97 available pharmacogenomic variants reached adjusted statistical significance. However, two variants, rs17222723 (odds ratio [OR] = 2.83 [ref. = T allele], 95% confidence interval [CI]: 1.20–6.15) in ABCC2 and rs1045642 (OR = 0.66 [ref. = minor A allele], 95% CI: 0.44–0.98) in ABCB1, were nominally associated (p‐value < 0.05) with neurotoxicity susceptibility. The addition of pharmacogenomic variants did not improve the predictive performance of random forest model (AUC = 0.73) compared to clinical information alone (AUC = 0.74).

Conclusion

Overall, our results suggest that associations between neurotoxicity susceptibility and methotrexate pharmacogenomic variants are generally modest and these variants do not significantly improve neurotoxicity risk stratification among children with ALL.
Integrative Modeling in the Age of Machine Learning: A Summary of HADDOCK Strategies in CAPRI Rounds 47–55
Authors: Reys Victor , Giulini Marco , Cojocaru Vlad , Engel Anna , Xu Xiaotong , Roel‐Touris Jorge , Geng Cunliang , Ambrosetti Francesco , Jiménez‐García Brian , Jandova Zuzana , Koukos Panagiotis I. , van Noort Charlotte , Teixeira João M. C. , van Keulen Siri C. , Réau Manon , Honorato Rodrigo V. , Bonvin Alexandre M. J. J.
Published: December 2024

The HADDOCK team participated in CAPRI rounds 47–55 as server, manual predictor, and scorers. Throughout these CAPRI rounds, we used a plethora of computational strategies to predict the structure of protein complexes. Of the 10 targets comprising 24 interfaces, we achieved acceptable or better models for 3 targets in the human category and 1 in the server category. Our performance in the scoring challenge was slightly better, with our simple scoring protocol being the only one capable of identifying an acceptable model for Target 234. This result highlights the robustness of the simple, fully physics‐based HADDOCK scoring function, especially when applied to highly flexible antibody–antigen complexes. Inspired by the significant advances in machine learning for structural biology and the dramatic improvement in our success rates after the public release of Alphafold2, we identify the integration of classical approaches like HADDOCK with AI‐driven structure prediction methods as a key strategy for improving the accuracy of model generation and scoring.
Spectroscopic, DFT, In Silico, and Estimation of Biological Activity of 2,4‐Dichloro‐6,7‐Dimethoxyquinazoline as a Potential Anti‐Alzheimer's Disease Therapeutic Agent
Authors: Asokan Karthikeyan , Sivaraman Sumathi , Nallasamy Karthik , Subbiah Jeyavijayan , Paranthaman Selvarengan
Published: December 2024

Alzheimer's disease (AD) is a chronic neurodegenerative disorder characterized by progressive cognitive and behavioral decline. In this study, 2,4‐dichloro‐6,7‐dimethoxyquinazoline (DCDQ) was extensively analyzed using a combination of spectroscopic and computational approaches. Geometric parameters and vibrational modes were computed using DFT/B3LYP/6‐311++G(d,p), and experimental FT‐IR, FT‐Raman, and UV–vis spectrum confirmed the compound's structural properties. Time‐dependent DFT (TD‐DFT) calculations provided insights into the electronic structure, including HOMO‐LUMO energies and global reactivity descriptors. Molecular electrostatic potential (MEP) analysis and Mulliken population studies identified reactive sites and bonding characteristics, while NBO analysis revealed significant hyperconjugative interactions contributing to stability. Advanced topological analyses (ELF, LOL, NCI, and RDG) and QTAIM studies were performed using Multiwfn software to explore the compound's electron density distribution. Biological relevance was established through molecular docking studies, which highlighted a strong binding affinity of DCDQ with the 4EY7 protein (binding energy: −8.2 kcal/mol), suggesting its potential as a potent acetylcholinesterase (AChE) inhibitor. Molecular dynamics simulations further validated the stability of the protein‐ligand interaction. ADMET predictions also supported favorable pharmacokinetic and safety profiles of DCDQ. These findings collectively demonstrate the potential of DCDQ as a promising lead compound for the treatment of Alzheimer's disease, offering a solid foundation for future therapeutic development.
Highly Efficient Sunlight‐Driven CO2 Hydrogenation to Methanol Over NiZn Intermetallic Catalysts Under Atmospheric Pressure
Authors: Han Linjia , Meng Fanqi , Bai Xianhua , Wu Qixuan , Luo Yanhong , Shi Jiangjian , Li Yaguang , Li Dongmei , Meng Qingbo
Published: December 2024

The synthesis of solar methanol through direct carbon dioxide (CO2) hydrogenation using solar energy is of great importance in advancing a sustainable energy economy. In this study, a non‐precious NiZn intermetallic/ZnO catalyst (NxZy) is reported to catalyze the hydrogenation of CO2 to methanol using sunlight irradiation (≤ 1 sun). The NiZn/ZnO interface is identified as the active site to stabilize the key intermediates of HxCO*. At ambient pressure, the N1Z2 catalyst demonstrates a methanol production rate of 127.5 µmol g−1 h−1 from solar‐driven CO2 hydrogenation, with a remarkable 100% selectivity toward methanol in the total organic products. Notably, this production rate stands as the highest record for photothermic CO2 hydrogenation to methanol in continuous‐flow reactors with sunlight as the only requisite energy input. This discovery not only paves the way for the development of novel catalysts for CO2 hydrogenation to methanol but also marks a significant stride toward full solar‐driven chemical energy storage.
Covalent Organic Frameworks and 2D Materials Hybrids: Synthesis Strategies, Properties Enhancements, and Future Directions
Authors: Valentini Cataldo , Montes‐García Verónica , Pakulski Dawid , Samorì Paolo , Ciesielski Artur
Published: December 2024

Covalent organic frameworks (COFs) are highly porous, thermally and chemically stable organic polymers. Their high porosity, crystallinity, and adjustable properties make them suitable for numerous applications. However, COFs encounter critical challenges, such as their difficult processability, self‐stacking propensity, low electrical conductivity, pore blockage which limits their ionic conductivity, and high recombination rates of photoinduced electrons and holes. To overcome these issues, the hybridization of COFs with 2D materials (2DMs) has proven to be an effective strategy. 2DMs including graphene‐like materials, transition metal dichalcogenides, and MXenes are particularly advantageous because of their unique physicochemical properties, such as exceptional electrical and optical characteristics, and mechanical resilience. Over the past decade, significant research efforts have been focused on hybrid 2DMs‐COFs materials. These hybrids leverage the strengths of both materials, making them suitable for advanced applications. This Review highlights the latest advancements in 2DM‐COF hybrids, examining the physicochemical strengths and weaknesses of the pristine materials, together with the synergistic benefits of their hybridization. Moreover, it emphasizes their most remarkable applications in chemical sensing, catalysis, energy storage, adsorption and filtration, and as anticorrosion agents. Finally, it discusses future challenges and opportunities in the development of 2DM‐COFs for new disruptive technologies.
Ionic Liquid Top Surface Engineering: In Situ GIWAXS Insights Into 1D/3D Heterojunction Perovskite Formation
Authors: Wang Taomiao , Wang Fei , Sun Yonggui , Ma Jing , Liang Xiao , Zhou Xianfang , Sun Xiaokang , Li Qiannan , Li Yongjun , Duan Dawei , Zhu Quanyao , Yang Chunming , Li Gang , Hu Hanlin
Published: December 2024

Low‐dimensional perovskites have been demonstrated repeatedly to improve the performance of perovskite photovoltaic devices in both light‐to‐electricity conversion efficiency and device durability. In this work, the ionic liquid (IL) 1‐ethyl‐3‐methylimidazolium hydrogen sulfate (EMIMHSO4) is innovatively introduced as a capping layer, which interacts with the residual PbI2 on the 3D perovskite top surface to generate the 1D perovskite, EMIMPbI3. By adjusting the concentration of the IL, 1D perovskite formations with distinct morphologies is achieved. Time‐resolved GIWAXS studies allows to track the formation process of 1D perovskite on the 3D perovskite top surface. Moreover, GIWAXS at varying angles provide insights into the IL's role in the management of PbI2 distribution. Further analyses, including in situ PL and ICP‐MS, demonstrates that the 1D perovskite layer effectively enhances the stability of the final 3D perovskite. This stabilization, combines with defect passivation of the 1D perovskite and its effective management of residual PbI2, enables the 1D/3D device to achieve a PCE of 25.01%, a marked improvement over the pristine 3D device. Additionally, the 1D/3D device displays superior long‐term durability, retaining 94% of its initial PCE after 2000 h in a nitrogen atmosphere, while the 3D device maintains only 66% of its initial PCE.
Global Prevalence and Subtype Distribution of Blastocystis sp. in Rodent Populations: A Systematic Review and Meta‐Analysis
Authors: Farzam Amir , Karampour Amin , Nazem‐Sadati Seyedeh‐Sara , Sadat‐Madani Parisa , Asghari Ali
Published: December 2024

Background

The present systematic review and meta‐analysis aimed to gather and analyse global data on the prevalence, subtypes (STs) distribution and zoonotic potential of Blastocystis sp. in rodents.

Methods

A systematic literature search was performed across multiple databases (PubMed, Scopus, Web of Science and ProQuest) for studies published by 23 July 2024. The analysis included 34 studies/78 datasets, comprising 5661 samples from various rodent species across 15 countries. Statistical analyses were performed using comprehensive meta‐analysis (CMA) software, employing a random‐effects model to estimate pooled prevalence and 95% confidence intervals (CIs) and the I2 index for assessing heterogeneity.

Results

This review found that 16% (95% CI: 12.6%–20.2%) of rodents worldwide were infected with Blastocystis sp. Voles and squirrels exhibited the highest infection rates at 29.8% (95% CI: 14.7%–51%) and 28.8% (95% CI: 14.4%–49.2%), whereas civets and porcupines had the lowest rates at 9.5% (95% CI: 6.6%–13.6%) and 7.1% (95% CI: 3.3%–14.7%), respectively. The findings indicated that rodents can host various Blastocystis sp. STs (ST1–ST8, ST10, ST13, ST15, ST17), with several (ST1–ST8 and ST10) having zoonotic potential. Globally, ST4, ST5, ST1 and ST3 were the most commonly reported STs in rodents. China and the UK showed the highest ST diversity in rodents, with 10 (ST1‐ST7, ST10, ST13, ST17) and 7 (ST1‐ST5, ST10, ST15) distinct STs, respectively. ST6, ST7 and ST13 were unique to China, whereas ST15 was found only in the United Kingdom. Squirrels, rats, mice and voles had the highest ST diversity of Blastocystis sp., with 8, 7, 5 and 5 distinct STs, respectively. Notably, ST6 and ST13 were unique to squirrels, ST7 only appeared in rats, and ST15 was found only in voles. Most ST1, ST3–ST5 and ST17 came from Asia. ST6, ST7 and ST13 were also isolated there, whereas ST15 was only found in Europe. ST17 was reported in Africa, ST4 and ST17 in North America, and ST1–ST3 and ST8 in South America.

Conclusions

This review emphasizes the widespread presence of Blastocystis sp. in rodent populations globally, underscoring the need for continued surveillance and research into its zoonotic potential.
Water Services. Circular Integrated Management as a Management Strategy
Authors: Cardoso‐Gonçalves Jorge , Tentúgal‐Valente José , Tavares Diana
Published: December 2024

The commitment to new solutions, the preservation of good basic practices, the safeguarding of people and goods, the valorization of water resources, the promotion of efficient building solutions, and the sustainability of public spaces are suggested as aspects that must appear in an integrated vision of the water infrastructure management.

According to a holistic view of the management of these infrastructures, operational gains could be channeled, circularly, to investments in innovative solutions. This change must be carried out in the sense of efficiency, environmental sustainability, and circular management of the urban water cycle.

The methodology of circular integrated management (CIM) is presented, which consists of an integrated management strategy for water supply and wastewater and rainwater drainage, also considering the management of solid waste and urban space, in a common model. The production of energy in water supply networks, in water treatment plants (WTP) and in wastewater treatment plants (WWTP), and the recovery of treatment residues in WTP and WWTP are also included in this common strategy.
Human-Centred Design Processes for Appropriate, Equitable, and Accessible Medical Device Design Innovation
Authors: Moseley Ashton Margarete , Campbell Angus Donald
Published: December 2024

Medical devices (MDs) must satisfy the functional, emotional, and financial needs of a myriad of end users and stakeholders (‘customers’). To ensure equitable and accessible Medical Device Development (MDD) and innovation, how MDs are designed and by whom is critical. The medical device market is dominated by high-income (HIC) countries, predominantly through an engineering and regulatory lens. The resultant lack of contextually appropriate, accessible MDs, particularly in low-to-middle-income countries (LMICs), suggests the need for a shift towards a more human-centred, design-led (‘creativite’) MDD industry, which promotes local manufacture and innovation in developing contexts. This chapter presents findings from a 2-year research project that explored three human-centred MDD processes (‘tools’). Using a retrospective multiple case study approach, the research investigated, documented, and analysed three MDD processes led by industrial designers from different countries, each concerned with various aspects of equity and accessibility, namely: Pearson Lloyd’s DBO Commode, designed in a HIC for HICs; Design that Matters’ Firefly, a newborn phototherapy device designed in a HIC for LMICs; and Praestet’s Symba, a hospital cot designed in South Africa for HICs and LMICs. By comparing the MDD processes of these cases with existing MDD process literature, and with each other, commonalities and differences were identified. This chapter provides an overview of each case, highlighting specific links to their design process leading to considerations of appropriateness, equity, and accessibility. It will conclude by discussing how human-centred design approaches lead to more innovative MDD outcomes (‘new solutions’) for a range of stakeholders in varied contexts.
Fazit
Authors: Schlachter Sabrina
Published: December 2024

Zum Abschluss erfolgt eine Gesamtzusammenfassung der Arbeit. Im Anschluss wird die Forschungsfrage beantwortet. Hierzu kann festgehalten werden, dass Paare medienbezogene Bildungsprozesse im Zusammenhang mit den Interaktionen ihrer Beziehung insofern wahrnehmen, dass sie als Folge von individuell oder gemeinsam reflektierten medienbezogenen Differenzerleben beschrieben werden. Hinsichtlich dieser medienbezogenen Bildungsprozesse wurden zwei Varianten identifiziert, die sich in ihren Voraussetzungen deutlich unterscheiden. Anschließend werden die Beiträge der Arbeit zur Theorieentwicklung und zum Forschungsstand dargelegt, Implikationen für die Praxis abgeleitet und die Grenzen der Arbeit ausgeführt. Zuletzt werden offengebliebene oder neu aufgeworfenen Fragen benannt und ein Ausblick auf zukünftige Forschungen gegeben.
Wissenschaftstheoretischer Bezugsrahmen – Symbolischer Interaktionismus
Authors: Schlachter Sabrina
Published: December 2024

In der Arbeit wird die wissenschaftstheoretische Perspektive des Symbolischen Interaktionismus eingenommen. Bei diesem geht es darum, dass ,Dinge’ und Handlungen einen Symbolcharakter erhalten, indem Menschen ihnen in Interaktionen Bedeutungen geben. Dieser Symbolcharakter wirkt sich wiederum auf Interaktionen aus und bedarf immer der Interpretation (Blumer, 1969). Die Wahl ist darin begründet, dass der Symbolische Interaktionismus dabei hilft, im Forschungsprozess den Fokus der Fragestellung beizubehalten und die Konzepte Medialität und Paaridentität zu berücksichtigen. Zudem ist das Gegenstandsverständnis dieser Arbeit anschlussfähig an den Symbolischen Interaktionismus, weil die wissenschaftstheoretische Perspektive, der Fokus der Forschungsfrage, die Bildungstheorie, das Medienverständnis und der theoretische Bezugsrahmen zu Paarbeziehungen sich gut ineinanderfügen. Ergänzend zeigt sich, dass mithilfe der Grounded Theory Methodologie den Ansprüchen des Symbolischen Interaktionismus hinsichtlich des methodischen Fokus gerecht werden kann.
Vocational Pathways to the Empowerment of Socially Vulnerable Youth in Norway and the Baltics: A Comparative View
Authors: Tūtlys Vidmantas
Published: December 2024

This chapter provides a comparative analysis of the researched pathways to empowerment of socially vulnerable youth in the VET systems and institutions of Norway and the Baltic countries by looking into the institutional-political dimension (implications of the VET policies, reforms and change of skill formation institutions), the processes (implications of the processes of VET and skill formation), and the learner dimension (the agency of learners at risk). It also provides tentative insights into the potential of policy learning between the analysed countries and beyond this group.
Enhanced Growth of Cucumber (Cucumis sativus L.) Through Amino Acids and Seaweed Extracts for the Use in Organic Agriculture
Authors: García-Cano Cristina , Ferrández-Gómez Borja , Jordá Juana D. , Pablo Óscar , Cerdán Mar , Sánchez-Sánchez Antonio
Published: December 2024

The increasing consumer interest in organic products is driving the rise of the agricultural sector. However, organic farming productivity was lower than conventional due to the reduction of external inputs, synthetic fertilizers, and pesticides. In this context, the use of organic biostimulant emerged as a promising solution. The aim of this study was to evaluate the efficacy of three doses (0.1, 0.2, 0.3 mL per plant) of an innovative organic biostimulant based on amino acids and seaweed extract (Lombrico® ARREL), on cucumber (Cucumis sativus L.) under hydroponic conditions in a plant growth chamber. The results demonstrated that the root application of the biostimulant promoted plant growth development. In the shoot, there was an increase in height, number of leaves, fresh and dry weight and leaf area compared to the control. In the root, there was an increase in volume (66.2, 83.2, and 165%), fresh weight (45.0, 61.0 and 97.3%) and dry weight (7.0, 23.0 and 53.7%) as escalating the product dose (low, medium and high, respectively) compared to the control. Furthermore, the root length decreased, triggering a significant modification of the root system architecture. Transcriptome analysis in the root revelated that this biostimulant induced change in the gene expression. Gene ontology and Kyoto Encyclopedia of Genes and Genomes (KEEG) analysis showed stimulation of the cell division, biosynthesis and remodeling of the cell wall, increasing plant metabolism and hormone signal transduction, as well as activating the phenylpropanoid biosynthesis. This study showed the benefit of integrating the biostimulant uses in organic agriculture management to improve plant development, thereby enhancing crop productivity.
Dietary sources of free, added, and total sugars in Swedish adolescents
Authors: Wanselius Julia , Lindroos Anna Karin , Moraeus Lotta , Patterson Emma , Berg Christina , Larsson Christel
Published: December 2024

Purpose

Swedish adolescents’ free and added sugars intake exceeds recommended levels. This poses potential health problems; however, little is known about dietary sources within the Swedish population. This study investigated dietary sources of sugars among Swedish adolescents, as well as timing and location of free sugars intake.

Methods

A nationally representative sample of 3099 adolescents in school years 5, 8 and 11 (ages around 12, 15 and 18) was derived from the Riksmaten Adolescents 2016-17 cross-sectional survey. Dietary intake was self-reported over two non-consecutive days of retrospective registration. Various food categories’ contribution to sugars intake were evaluated in relative and absolute terms. To analyse differences between subsamples in consumption, non-parametric tests and logistic regression analyses were performed.

Results

Sugar sweetened beverages (SSBs) were the biggest source of free (30%) and added sugars (34%) within the population, contributing with 4.4% of total energy intake among consumers. SSBs were particularly consumed by boys, adolescents to parents with lower education levels, and those residing in smaller cities/rural areas. Other food categories contributing substantially to free sugars intake were sweets and chocolates (20%), sweet bakery products and desserts (11%), fruit juices (11%), and sweetened dairy products (9%). Intakes of free sugars were higher during weekends, mostly consumed outside of main meals, predominantly within the home environment.

Conclusion

The majority of free and added sugars consumed by Swedish adolescents comes from nutrient-poor food sources. SSB intake is highly associated with free and added sugars intake and is the primary source of sugars in the adolescent diet.