bluuebunny/crossref_metadata_2025_split huggingface dataset:
Improved Discrimination of Mass Spectral Isomers Using the High‐Dimensional Consensus Mass Spectral Similarity Algorithm
Authors: McGlynn Deborah F. , Rabe Andriamaharavo Nirina , Kearsley Anthony J. 
Published: September 2024

ABSTRACTThis study employs a high‐dimensional consensus mass spectral (HDCMS) similarity scoring technique to discriminate isomers collected using an electron ionization mass spectrometer. The HDCMS method was previously introduced and applied to the discrimination of mass spectra of constitutional isomers, methamphetamine and phentermine, collected with direct analysis real‐time mass spectrometry (DART‐MS). The method formulates the problem of discriminating mass spectra in a mathematical Hilbert space and is hence called “high dimensional.” It requires replicate mass spectra to build a Gaussian model and evaluate the inner products between these functions. The resulting measurement variability is used as a signature by which to discriminate spectra. In this work, HDCMS is tested on electron impact ionization (EI) mass spectra of 7 terpene and terpene‐related (C10H16 and C10H14) isomers with experimental retention indices that differ by less than 30 and with traditional cosine similarity scores greater than 0.9, on a scale of 0 to 1, when compared with at least one other compound in the test set. Using identical instrument parameters, 15 replicate gas chromatography–electron ionization–mass spectrometry (GC‐EI‐MS) spectra of each isomer were collected and separated into distinct library and query sets. The HDCMS algorithm discriminated each isomer, indicating the method's potential. Because the method requires replicate measurements, observations from a simple heuristic study of the number of replicates required to discriminate these isomers is presented. The paper concludes with a discussion of compound discrimination using HDCMS and the benefits and drawbacks of applying the method to EI‐MS data.
Sonographic Differentiation From Pseudoureterocele of Ectopic Ureter and Ureterocele in Pediatric Patients
Authors: Hosokawa Takahiro , Ohashi Kensuke , Yoshizawa Shinsuke , Hirayama Megumi , Sato Yumiko , Tanami Yutaka , Oguma Eiji 
Published: September 2024

ObjectivesEctopic ureter and ureterocele need an adequate treatment plan and different surgical interventions. However, some cases appear as intravesical cystic lesions on ultrasound, with ectopic ureter sometimes reported as pseudoureterocele. This study aimed to describe the sonographic imaging findings of intravesical cystic lesions to differentiate between pseudoureterocele and ureterocele.MethodsNineteen patients with duplex collecting system and intravesical cystic lesions that were classified into pseudoureterocele and ureterocele based on the surgical findings were included. The ultrasound findings compared between the 2 groups were as follows: intravesical lesion with/without a covered muscular layer, presence/absence of notch sign within the lesion, and dynamic change in the appearance of intravesical cystic lesions using Fisher's exact test.ResultsThe lesions in 3 patients were classified as pseudoureterocele due to ectopic ureter and the remaining 16 as ureterocele. Significant differences were observed in intravesical lesions with/without a muscular layer (pseudoureterocele versus ureterocele = 3/0 versus 3/13, P = .021) and the presence or absence of a notch sign within the vesical cystic lesion (pseudoureterocele versus ureterocele = 3/0 versus 3/13, P = .021) between the groups. Although there was a tendency for the dynamic change in the appearance of intravesical cystic lesions to be more detectable in cases with ureterocele than in pseudoureterocele, the difference was not significant (0/3 versus 11/5, P = .058).ConclusionsSonographic findings, including bladder muscular layer location and the presence of a notch sign within the cystic lesion, were useful in differentiating pseudoureterocele and ureterocele in intravesical cystic lesions in pediatric patients with a duplex collecting system.
Factors Associated With Improvement Following In‐office Steroid Injections for Vocal Fold Scar
Authors: Tesema Naomi , Lackey Taylor G. , O'Connor Mackenzie , Kwak Paul E. , Johnson Aaron M. , Amin Milan R. 
Published: September 2024

ObjectiveThis study aims to evaluate the clinical outcomes of patients receiving in‐office vocal fold steroid injections (VFSI), highlighting relatively new measures around vocal pitch.MethodsPatients with a diagnosis of vocal fold scar who received in‐office VFSI from 2013 to 2024 were evaluated. Pre‐ and post‐steroid Voice Handicap Index (VHI‐10) scores, stroboscopic vibratory parameters, acoustic measures of cepstral peak prominence (CPP), and fundamental frequency coefficient of variation (F0CoV) during sustained phonation were analyzed using Wilcoxon signed‐rank tests and McNemar's tests.ResultsTwenty‐two patients had follow‐up data 1–3 months after steroid injection. The median decrease in VHI‐10 after one injection was 4 points (p = 0.02). We found no difference in CPP and F0CoV measures at follow‐up. Forty‐five percent of patients improved in mucosal wave and amplitude of at least one vocal fold. Earlier presentation from vocal injury was associated with improvement in mucosal wave and amplitude of the left vocal fold (p = 0.03). We found no difference in sex, tobacco smoking history, singing status, secondary diagnosis, and baseline VHI‐10 score between patients who improved in vibratory parameters and those who did not.ConclusionThis single‐center study is one of the largest exploring patient outcomes following in‐office VFSI. Though patients reported modest improvement in voice use after VFSI, this may not be as impactful as previously believed. Improvement in videostroboscopy is expected in about half of the patients, with recency from vocal injury a likely predictor of success. These partially negative results provide insight into counseling patients regarding benefits from in‐office VFSI.Level of Evidence4 Laryngoscope, 2024
Multiple climatic drivers increase pace and consequences of ecosystem change in the Arctic Coastal Ocean
Authors: Sejr Mikael K. , Poste Amanda E. , Renaud Paul E. 
Published: September 2024

AbstractThe impacts of climate change on Arctic marine systems are noticeable within the scientific “lifetime” of most researchers and the iconic image of a polar bear struggling to stay on top of a melting ice floe captures many of the dominant themes of Arctic marine ecosystem change. But has our focus on open‐ocean systems and parameters that are more easily modeled and sensed remotely neglected an element that is responding more dramatically and with broader implications for Arctic ecosystems? We argue that a complementary set of changes to the open ocean is occurring along Arctic coasts, amplified by the interaction with changes on land and in the sea. We observe an increased number of ecosystem drivers with larger implications for the ecological and human communities they touch than are quantifiable in the open Arctic Ocean. Substantial knowledge gaps exist that must be filled to support adaptation and sustainability of socioecological systems along Arctic coasts.
Luminescent Hybrid Material Based on the Europium(III)–β‐Diketone Complex Doped with Smectite
Authors: Cao Rong , Nishiyama Ryota , Nakamura Kazuki , Kobayashi Norihisa 
Published: September 2024

AbstractLanthanide‐containing organic–inorganic hybrid materials exhibit considerable potential for applications in optical devices. In this study, efficient luminescent hybrid materials are prepared by employing a straightforward doping method to mix the Eu(tta)3phen complex (tta = 2‐thenoyltrifluoroacetone, phen = 1,10‐phenanthroline) with a synthetic clay compound of hectorite (smectite). The comprehensive photophysical properties of dispersion solution containing the Eu(tta)3phen/smectite hybrid material are systematically investigated via ultraviolet‐visible absorption spectroscopy, luminescence spectra, luminescence lifetimes, and Judd–Ofelt analysis. The emission properties of the Eu(tta)3phen are enhanced by its interaction with smectite. Furthermore, the interaction suppressed the molecular vibration of Eu(tta)3phen, resulting in elevated luminescence intensity and quantum efficiency. Moreover, a highly luminescent and transparent polymeric film is prepared by incorporating Eu(tta)3phen/smectite hybrid material into a polymer (PMMA) matrix. With the addition of the smectite compound, the transparency and surface smoothness of the polymeric film are improved. Consistent with the solution state, smectite enhanced the luminescence intensity of Eu(tta)3phen in the film state. This strategy presents a novel opportunity for high‐luminescence imaging devices.
Evaluating Cryo‐TEM Reconstruction Accuracy of Self‐Assembled Polymer Nanostructures
Authors: Luo Xubo , Seidler Morgan , Lee Yen Jea , Yu Tianyi , Zuckermann Ronald N. , Balsara Nitash P. , Abel Brooks A. , Prendergast David , Jiang Xi 
Published: September 2024

AbstractCryogenic transmission electron microscopy (cryo‐TEM) combined with single particle analysis (SPA) is an emerging imaging approach for soft materials. However, the accuracy of SPA‐reconstructed nanostructures, particularly those formed by synthetic polymers, remains uncertain due to potential packing heterogeneity of the nanostructures. In this study, the combination of molecular dynamics (MD) simulations and image simulations is utilized to validate the accuracy of cryo‐TEM 3D reconstructions of self‐assembled polypeptoid fibril nanostructures. Using CryoSPARC software, image simulations, 2D classifications, ab initio reconstructions, and homogenous refinements are performed. By comparing the results with atomic models, the recovery of molecular details is assessed, heterogeneous structures are identified, and the influence of extraction location on the reconstructions is evaluated. These findings confirm the fidelity of single particle analysis in accurately resolving complex structural characteristics and heterogeneous structures, exhibiting its potential as a valuable tool for detailed structural analysis of synthetic polymers and soft materials.
Retrospective review of growth in pediatric intestinal failure after weaning from parenteral nutrition
Authors: Nucci Anita M. , Bashaw Hillary , Kirpich Alexander , Rudolph Jeffrey 
Published: September 2024

AbstractBackgroundGrowth outcomes in children with intestinal failure (IF) after weaning from parenteral nutrition (PN) may be modified by primary diagnosis and interventions aimed at achieving enteral tolerance. We evaluated growth after weaning by diagnosis and intestinal transplant status and during treatment with the glucagon‐like peptide‐2 analog teduglutide.MethodsA two‐center retrospective review was conducted on children diagnosed with IF at age <12 months. The z scores for weight and length/height were examined up to 5 years after PN weaning and in children who received teduglutide for >6 months. Data were reported as median and interquartile range (IQR).ResultsA total of 362 children (58% male and 72% White) were reviewed; 41% (n = 150) weaned from PN at age 1.5 years (IQR = 0.96–3). Weight and length/height data were available for 144 children; 46 received an intestinal transplant. Median weight and length/height z scores at weaning were −1.15 (IQR = −2.09 to −0.39) and −1.89 (IQR = −2.9 to −1.02), respectively. In those not transplanted, z scores remained stable (± 0.5 change). Children with small bowel atresia experienced accelerated linear growth (> +0.5 change) beginning in year 3. Most children transplanted experienced growth acceleration beginning in year 2. Fourteen children received teduglutide (median = 840 [IQR = 425–1530] days), and growth remained stable throughout treatment. Five were weaned from PN within 1 year.ConclusionWe observed stable growth with limited catch‐up after PN weaning, with minimal variation by diagnosis, and during teduglutide therapy. Children who received an intestinal transplant experienced acceleration in weight and linear growth after weaning.
A mixture theory formulation for active suspensions
Authors: Ben Gozlen Houssem , Wang Yongqi , Oberlack Martin 
Published: September 2024

AbstractWe model an active suspension using the mixture theory. The suspension consists of a linear viscous liquid infused with multiple identical self‐propelled active particles. The primary focus of this study is to propose a continuum mechanical model for the partial stress tensor of the particle phase and the interaction forces between the fluid and particle phases. We examine a 1D shear flow that is driven by the active force of the particles and an external pressure gradient. Throughout this study, several physically interesting quantities are discussed, such as the volume fraction of the particle phase and the partial velocities of both phases. The numerical results show that, depending on the magnitude and direction of the active force and the pressure gradient, the particles can concentrate either in the center of the channel or along the wall.
Unveiling thermo‐fluid dynamic phenomena in laser beam welding
Authors: Forster Carola , Rothfelder Richard , Krakhmalev Pavel , Spurk Christoph , Hummel Marc , Olowinsky Alexander , Beckmann Felix , Moosmann Julian , Schmidt Michael 
Published: September 2024

AbstractLaser beam welding (LBW), as a non‐contact process with short cycle times and small heat affected zone, is a key technology for automated metal fabrication. Despite its efficiency, the susceptibility of certain alloys to solidification cracks remains a significant challenge. These cracks emerge in the transition zone between liquid and solid phases during the solidification process. Thermo‐fluid dynamic processes within the melt pool play a crucial role in solidification crack formation during LBW, influencing heat distribution, mass transport, and consequently, the microstructure and mechanical properties of the weld. An in‐depth exploration of thermo‐fluid dynamics within the melt pool, contributes to an improved understanding of the correlations between process parameters and melt pool flow aiming to avoid solidification cracks. Therefore, in situ process investigations were conducted at beamline P07 of PETRA III at the German Electron and Synchrotron (DESY). 1.4404 stainless steel specimen containing an 5 wt.% of tungsten particles, serving as tracer, were additively manufactured using laser powder bed fusion. The tungsten particles are evenly distributed within the samples. High‐speed synchrotron x‐ray imaging of the process zone allowed for detailed in situ analyses. Leveraging the lower x‐ray absorption coefficients of the base steel material compared to tungsten, the particles appeared as dark dots in the images. The experimental setup involved blind welds on the samples, where a portion of the sample was melted by the laser beam, forming a molten pool in the center while the edges remained intact. The uniform distribution of the particles in the sample means that the movement of the particles in the molten pool is overlaid by static particles located in the unmelted edges of the sample. To enhance the observation and tracking of particle movement within the melt pool, the image contrast was optimized, and static particles were filtered out. The resulting images offer a visual representation of thermo‐fluid dynamical flows during LBW, based on the movement of tracer particles. Analysis was performed using an on Hessian blob detection and Kalman filter based tracking tool [1]. The results of this investigation provide valuable insights into the intricacies of thermo‐fluid dynamics during LBW, offering a foundation for the advancement of numerical modeling and simulation tools in the field of LBW.
Effect of fiber surface treatment with silane coupling agents and carbon nanotubes on mechanical properties of carbon fiber reinforced polyamide 6 composites
Authors: Du Haoqiang , Xian Guijun , Tian Jingwei , Ma Zirong , Li Chenggao , Xin Meiyin , Zhang Yunfeng 
Published: September 2024

AbstractThe mechanical properties of carbon fiber (CF) reinforced thermoplastic polymer composites are primarily governed by the interphase between CFs and matrix. However, the inherent inertness of CF surfaces combined with the high viscosity and processing temperatures of thermoplastic resin often result in relatively weak interfacial bonding. This study aims to enhance the interfacial adhesion of carbon fiber reinforced polyamide 6 composites to improve their mechanical properties. CFs were de‐sized and oxidized, followed by re‐sizing with silanized carbon nanotubes. Fracture morphology and composition analysis of the fibers were conducted, and the fibers were subsequently incorporated into composites for mechanical testing. Results revealed a 20.0% increase in tensile strength, a 25.11% increase in flexural strength, and a 24.88% increase in interlaminar shear strength for the resized‐carbon fiber reinforced polyamide 6 composites compared to the pristine‐carbon fiber reinforced polyamide composites. The cross‐sectional morphology of the modified composites exhibited a zig‐zag fracture pattern. Dynamic mechanical analysis indicated that the modified fibers required higher activation energy for the free movement of the polyamide 6 molecular chain. These findings suggest that surface treatment enhances the interfacial adhesive between CF and resin, thereby significantly improving the mechanical properties of carbon fiber reinforced polyamide 6 composites.Highlights
An efficient and reliable carbon fiber surface treatment method is proposed.
Surface modification improves surface chemical activity of carbon fibers.
Composites show substantial improvements in mechanical properties.
Interfacial performance enhancement mechanism of composite was revealed.
Development and validation of a DLLME‐HPLC‐FLD method for determination of aflatoxins in Chrysanthemum morifolium based on quality by design principles
Authors: Wu Linlin , Chen Meixu , Huo Xinyi , Xu Qilin , Yin Xianggang , Zhao Xiao Han , Zhou Yifeng , Huang Jun 
Published: September 2024

AbstractIntroductionAflatoxins, potent carcinogens produced by Aspergillus species, present significant health risks and commonly contaminate herbal products such as Chrysanthemum morifolium. Detecting these toxins in C. morifolium proves challenging due to the complex nature of the herbal matrix and the fluctuating levels of toxins found in different samples.ObjectivesThis study aimed to develop and optimize a novel method for the detection of aflatoxins in C. morifolium using dispersive liquid–liquid microextraction combined with high‐performance liquid chromatography‐fluorescence detection based on quality by design principles.MethodologyThe method involved determining critical method attributes and parameters through the Plackett–Burman design, followed by optimization using the Box–Behnken design. Monte Carlo simulation was employed to establish a design space, which was experimentally verified. Method validation was performed to confirm accuracy, precision, and stability.ResultsThe developed method exhibited excellent linearity (R2 > 0.9991) for aflatoxins B1, B2, G1, and G2 across a range of concentrations, with recovery rates between 85.52% and 102.01%. The validated method effectively quantified aflatoxins in C. morifolium under different storage conditions, highlighting the impact of temperature and storage time on aflatoxin production.ConclusionThis study successfully established a reliable and effective method for the detection of aflatoxins in C. morifolium, highlighting the importance of strict storage conditions to reduce aflatoxin contamination. Using a quality by design framework, the method demonstrated robustness and high analytical performance, making it suitable for routine quality control of herbal products.
In Silico Screening, Molecular Dynamics Simulation and Binding Free Energy Identify Single‐Point Mutations That Destabilize p53 and Reduce Binding to DNA
Authors: Islam Shahidul M. , Hasan Md. Mehedi , Alam Jahidul , Dey Anonya , Molineaux Dylan 
Published: September 2024

ABSTRACTConsidering p53's pivotal role as a tumor suppressor protein, proactive identification and characterization of potentially harmful p53 mutations are crucial before they appear in the population. To address this, four computational prediction tools—SIFT, Polyphen‐2, PhD‐SNP, and MutPred2—utilizing sequence‐based and machine‐learning algorithms, were employed to identify potentially deleterious p53 nsSNPs (nonsynonymous single nucleotide polymorphisms) that may impact p53 structure, dynamics, and binding with DNA. These computational methods identified three variants, namely, C141Y, C238S, and L265P, as detrimental to p53 stability. Furthermore, molecular dynamics (MD) simulations revealed that all three variants exhibited heightened structural flexibility compared to the native protein, especially the C141Y and L265P mutations. Consequently, due to the altered structure of mutant p53, the DNA‐binding affinity of all three variants decreased by approximately 1.8 to 9.7 times compared to wild‐type p53 binding with DNA (14 μM). Notably, the L265P mutation exhibited an approximately ten‐fold greater reduction in binding affinity. Consequently, the presence of the L265P mutation in p53 could pose a substantial risk to humans. Given that p53 regulates abnormal tumor growth, this research carries significant implications for surveillance efforts and the development of anticancer therapies.
Intercropping with Robinia pseudoacacia reduces soft rot incidence in konjac by modulating the root bacterial community
Authors: Meng Panpan , Xin Kexu , Lu Zhoumin , Chen Juan , Tang Xiaan , Meng Guihua , He Fei , Liu Lieping , Wang Haihua , Wang Chunyan 
Published: September 2024

AbstractBACKGROUNDSoft rot (Pectobacterium aroidearum and Dickeya) is a devastating soil‐borne bacterial disease that threatens konjac production. Intercropping with false acacia has been shown to significantly reduce soft rot incidence in konjac by shifting the microbial community. However, how intercropping shapes the root bacterial community and affects soft rot incidence remains unclear. To address this, we investigated three konjac intercropping systems (false acacia, paulownia, and maize) to explore the relationships among intercropping, soft rot incidence, root bacterial community, soil enzyme activity, and soil properties.RESULTSKonjac intercropped with false acacia exhibited the lowest soft rot incidence and the lowest abundance of pathogenic taxa. Soft rot incidence was negatively correlated with total soil nitrogen and potassium but positively correlated with total and available soil phosphorus. The bacterial community structure and function in konjac roots differed among intercropping types, mainly driven by available soil phosphorus. Beneficial microorganisms such as Bradyrhizobium and Variovorax were enriched under a false acacia intercropping system and were negatively correlated with soil‐available phosphorus. Additionally, the stable bacterial community in healthy konjac roots under false acacia may make konjac less susceptible to pathogen invasion.CONCLUSIONThe study showed that intercropping reduced the soft rot incidence by regulating the structure and stability of the konjac root bacterial community, and soil‐available phosphorus was the main factor affecting the difference in the konjac root bacterial community, which provided a basis for the management of soil fertilization in konjac cultivation. © 2024 Society of Chemical Industry.