bluuebunny/crossref_metadata_2025_split huggingface dataset:
Reproducible Green Syntheses Using Hybrid Sol‐Gel Catalysts
Authors: Ciriminna Rosaria , Luque Rafael , Pagliaro Mario 
Published: August 2024

AbstractReferring to selected examples of reproducible green syntheses using hybrid sol‐gel catalysts of the SiliaCat series from different doctoral theses and research works published between 2015 and early 2024, this study briefly illustrates how said catalysts have been applied in a number of green synthetic methods of significant industrial relevance. This shows evidence that the nanochemistry “bottom‐up” sol‐gel approach based on catalytic species entrapped in organically modified silicas as effective and versatile heterogeneous catalysts developed between the late 1990s and 2010 has succeeded. Subsequent developments will show how the use of said materials in automated syntheses, supplying data to machine learning algorithms actually leads to faster and cheaper optimization of the reaction conditions. Said progress ultimately will further accelerate industrial uptake of heterogeneous catalysis under flow in the fine chemical industry whose reluctance to change processes was due to the need to replace financially amortized (and expensive) production plants.
Quantitative Reactivity Models for Oxidative Addition to L2Pd(0): Additional Substrate Classes, Solvents, and Mechanistic Insights
Authors: Lu Jingru , Celuszak Holly , Paci Irina , Leitch David C. 
Published: August 2024

AbstractQuantitative molecular structure‐reactivity models are useful for generating predictions to guide synthesis design, and in formulating and testing mechanistic hypotheses. We report an expanded multivariate linear regression (MLR) model for the rate of (hetero)aryl (pseudo)halide oxidative addition to L2Pd(0), here exemplified by Pd(PCy3)2. This builds on a prior model from our group, with additional substrate classes (aryl chlorides and iodides) and reaction solvents (THF, toluene, THF/DMF mixture). Overall solvent effects across the entire substrate set are minimal under these conditions, enabling a unified MLR model without introduction of new molecular descriptors beyond the original five. Examining the mechanistic origin of the two molecular electrostatic potential (ESP) descriptors led to generation of a simpler, four descriptor model that is suitable for aryl halides, but not for 2‐halopyridines. Using this model we identified a mechanistic outlier, 2‐pyridyl triflate, which undergoes a nucleophilic displacement oxidative addition that does not involve the adjacent nitrogen atom. Finally, we discuss the relationship between C−X bond strength and oxidative addition rates, and compare the intrinsic bond strength index (IBSI) to bond dissociation enthalpy (BDE) as a bond strength descriptor.
Tight Lipschitz hardness for optimizing mean field spin glasses
Authors: Huang Brice , Sellke Mark 
Published: August 2024

AbstractWe study the problem of algorithmically optimizing the Hamiltonian of a spherical or Ising mixed ‐spin glass. The maximum asymptotic value of is characterized by a variational principle known as the Parisi formula, proved first by Talagrand and in more generality by Panchenko. Recently developed approximate message passing (AMP) algorithms efficiently optimize up to a value given by an extended Parisi formula, which minimizes over a larger space of functional order parameters. These two objectives are equal for spin glasses exhibiting a no overlap gap property (OGP). However, can also occur, and no efficient algorithm producing an objective value exceeding is known. We prove that for mixed even ‐spin models, no algorithm satisfying an overlap concentration property can produce an objective larger than with non‐negligible probability. This property holds for all algorithms with suitably Lipschitz dependence on the disorder coefficients of . It encompasses natural formulations of gradient descent, AMP, and Langevin dynamics run for bounded time and in particular includes the algorithms achieving mentioned above. To prove this result, we substantially generalize the OGP framework introduced by Gamarnik and Sudan to arbitrary ultrametric forbidden structures of solutions.
Plant breeding simulations with AlphaSimR
Authors: Bančič Jon , Greenspoon Philip , Gaynor R. Chris , Gorjanc Gregor 
Published: August 2024

AbstractPlant breeding plays a crucial role in the development of high‐performing crop varieties that meet the demands of society. Emerging breeding techniques offer the potential to improve the precision and efficiency of plant breeding programs; however, their optimal implementation requires refinement of existing breeding programs or the design of new ones. Stochastic simulations are a cost‐effective solution for testing and optimizing new breeding strategies. The aim of this paper is to provide an introduction to stochastic simulation with software AlphaSimR for plant breeding students, researchers, and experienced breeders. We present an overview of how to use the software and provide an introductory AlphaSimR vignette as well as complete AlphaSimR scripts of breeding programs for self‐pollinated, clonal, and hybrid crops, including relevant breeding techniques, such as backcrossing, speed breeding, genomic selection, index selection, and others. Our objective is to provide a foundation for understanding and utilizing simulation software, enabling readers to adapt the provided scripts for their own use or even develop completely new plant breeding programs. By incorporating simulation software into plant breeding education and practice, the next generation of plant breeders will have a valuable tool in their quest to provide sustainable and nutritious food sources for a growing population.
Effects of intercropping with Fenlong tillage “145” mode on ratoon sugarcane photosynthesis, growth, and yield
Authors: Zeng Weicong , Li Ruiling , Li Zhigang , Wei Benhui , Zhu Shuifang , Chu Haiwei , Lan Chenjie , Li Ruchuan , Han Shijian , Li Suli 
Published: August 2024

AbstractSoil compaction and resource competition are bottlenecks in the improvement of sugarcane productivity in intercropping systems. Fenlong tillage improves crop yields by alleviating soil compaction and ensuring water supply. Wide‐narrow rows are an effective solution for light competition. An efficient intercropping system with Fenlong tillage technology as the core needs to be constructed. A two‐cycle field study was conducted to investigate the effects of planting methods [sole ratoon sugarcane (S) and ratoon sugarcane‐soybean intercropping (I)] combined with tillage [conventional rotary tillage (RT), Fenlong tillage “145” mode (FL145)] on soil physical characteristics, photosynthesis, and growth of ratoon sugarcane, as well as crop yields. For the ratoon sugarcane, compared to RT‐I, FL145‐I decreased bulk density and increased porosity in the 0–40 cm soil layer. Root growth parameters were improved under FL145‐I in the 0–20 cm soil layer. FL145‐I positively affected the stomatal conductance, causing increases in the net photosynthetic and transpiration rates. The increased leaf area index, chlorophyll relative content, and photosynthesis under FL145‐I caused higher dry matter accumulation. The increased single stalk weight under FL145‐I resulted in 17.13%–22.55% higher stalk yield with similar quality. Intercropping under the wide‐narrow row planting pattern had no negative effects on the growth and stalk yield of ratoon sugarcane. For the soybean, compared to RT‐I, the increased 100‐seed weight under FL145‐I resulted in 11.14% higher seed yield with similar quality. Therefore, FL145‐I presents a promising and novel management practice for sustainably increasing ratoon sugarcane productivity in China.
Enhancing Benzylamine Electro‐Oxidation and Hydrogen Evolution Through in‐situ Electrochemical Activation of CoC2O4 Nanoarrays
Authors: Zhang Guanqiao , Hu Jialai , Zhang Wanling , Yu Kun , Zhang Wenbiao , Gao Qingsheng 
Published: August 2024

AbstractThe sluggish anodic oxygen evolution reaction (OER) seriously restricts the overall efficiency of water splitting. Here, we present an environmentally friendly and efficient aniline oxidation (BOR) to replace the sluggish OER, accomplishing the co‐production of H2 and high value‐added benzonitrile (BN) at low voltages. Cobalt oxalates grown on cobalt foam (CoC2O4 ⋅ 2H2O/CF) are adopted as the pre‐catalysts, which further evolve into working electrocatalysts active for BOR and HER via appropriate electrochemical activation. Thereinto, cyclic voltammetry activation at positive potentials is performed to reconstruct cobalt oxalate via extensive oxidation, resulting in enriched Co(III) species and nanoporous structures beneficial for BOR, while chronoamperometry at negative potentials is introduced for the cathodic activation toward efficient HER with obvious improvement. The two activated electrodes can be combined into a two‐electrode system, which achieves a high current density of 75 mA cm−2 at the voltage of 1.95 V, with the high Faraday efficiencies of both BOR (90.0 %) and HER (90.0 %) and the satisfactory yield of BN (76.8 %).
Measuring single‐cell immune clonality to track haematological cancers
Authors: Choo Amos , Tuong Zewen Kelvin 
Published: August 2024

AbstractWhile paediatric blood cancers are deadly, modern medical advances have enabled clinicians to measure levels of residual cancer cells to manage therapeutic strategies for patients. However, blood cancers, including leukaemias and lymphomas, are highly heterogeneous and is comprised of complex clonal populations that can hinder efforts in detecting the cancer cells as well as managing treatments. Furthermore, the tumour microenvironment is comprised of heterogenous immune dynamics that may be different between patients. High‐throughput sequencing has constributed to new discoveries in genetic and transcriptomic alterations underpinning cancer, including blood cancers, and has changed how patients are monitored and managed. Here we discuss the recent efforts using single‐cell approach, particularly on efforts to track clonal heterogenity of paediatric blood cancer and the underlying immune response, highlighting avenues for novel biomarker discovery that may have significant impact on clinical oncology practice.
Optimized deep learning‐based channel estimation for pilot contamination in a massive multiple‐input‐multiple‐output‐non‐orthogonal multiple access system
Authors: S. Deepa , Singh Charanjeet , P. N. Renjith 
Published: August 2024

SummaryOne of the advanced field in 5G cellular networks is the Massive Multiple‐Input‐Multiple‐Output (MIMO), which creates a massive antenna array by offering numerous antennas at the destination. This grows as a hot research topic in the wireless sectors as it enhances the volume and spectrum usage of the channel. The spectral efficiency (SE) is maximized using the abundant antennas employed by MIMO using spatial multiplexing of consumers, which needs precise channel state information (CSI). The SE is affected by both pilot overhead and pilot contamination. To mitigate the contamination and to estimate the suitable channel for communication, an efficient strategy is introduced using the proposed Namib Beetle Aquila optimization (NBAO)_Deep Q network (DQN). Here, the optimal pilot location is identified by employing NBAO, which is an integration of Namib beetle optimization (NBO) and Aquila optimizer (AO). Moreover, DQN is introduced to determine the suitable channel and metrics, such as bit error rate (BER) and normalized mean square error (MSE) is used for evaluation. The normalized MSE channel estimation is utilized to mitigate the effects of pilot contamination. Additionally, designed NBAO + DQN have attained a value of 0.0006 and 0.0005 for BER and normalized MSE.
Salivary Gland Neoplasm of Uncertain Malignant Potential (SUMP) (Milan IVB) and Its Subgroups: A Multi‐Institutional Analysis of Risk of Neoplasm and Malignancy
Authors: Xia Rong , Hindi Issa , Savant Deepika , Khader Samer , Lajara Sigfred , Belovarac Brendan , Das Kasturi , Chau Karen , Abdelwahed Mohammed , Ali Amr , Szeto Oliver , Hernandez Osvaldo , Sun Wei , Liu Cheng Z. , Zhou Fang , Simsir Aylin , Brandler Tamar C. 
Published: August 2024

ABSTRACTObjectivesFine needle aspiration (FNA) plays a crucial role in their initial assessment of salivary gland neoplasms. In the Milan System for Reporting Salivary Gland Cytopathology (MSRSGC), the category of Salivary Gland Neoplasm of Uncertain Malignant Potential (SUMP) categorizes lesions with ambiguous features. This study aims to investigate the risk of neoplasm (RON) and risk of malignancy (ROM) within different subgroups of SUMP lesions using data from three large academic institutions.MethodsWe analyzed salivary gland (FNA) cases from three academic institutions post‐MSRSGC implementation. Salivary gland FNA cases categorized as Milan IVB (SUMP) with subsequent surgical pathology follow‐up were analyzed. Cases were divided into basaloid, oncocytic, and clear cell SUMP subtypes, with RON and ROM assessed and compared.ResultsOut of 1377 MSRSGC cases, 231 were SUMP (16.8%), with 101 subjected to surgical pathology follow‐up. The overall ROM for SUMP was 20.8%, with variations of 10% to 29.5% observed amongst institutions, but no significant difference was observed among three institutions (p = 0.15). Basaloid and oncocytic SUMP displayed 17.1% and 20.5% ROM, respectively, without significant disparity. However, all clear cell SUMP cases were malignant on surgical resection.ConclusionsThis study highlights the variability in ROM for SUMP lesions and the significantly higher ROM in SUMP cases with clear cell features. These findings emphasize the importance of accurately subcategorizing SUMP lesions, particularly those with clear cell features, for appropriate clinical management.
Cytologic Findings and Ancillary Tests Results of Sclerosing Pneumocytoma: Our Institutional Experience
Authors: Policarpio‐Nicolas Maria Luisa C. , Webb Sydnee , Azzato Elizabeth M. , Chaari Rema Rao , Hissong Erika , Brainard Jennifer A. 
Published: August 2024

ABSTRACTIntroductionSclerosing pneumocytoma (SP) is a rare benign tumor and a potential diagnostic pitfall. Our aim was to review the cytologic features of our surgically diagnosed SP cases including the clinical, immunohistochemical and available molecular findings.Materials and MethodsA computerized search from 2013 to 2020 for surgical cases with corresponding cytology specimens diagnosed as SP was performed. The clinical data, cytology, and surgical specimens were collated for analysis.ResultsSix cytology specimens were collected. All were female (mean age = 35). Three have incidental lung nodules and three with cough. Cytologic findings showed variable architectural pattern (papillary, solid, singly scattered, acinar/rosette‐like) and cellular heterogeneity (surface, stromal, epithelioid, plasmacytoid cells). Atypia was identified in 4/6 cases. The original cytology diagnoses were negative = 1, SP = 2 and adenocarcinoma = 3. The latter diagnoses were amended to SP after review of the surgical specimens. The three false positive cases on review have cytologic features mimicking adenocarcinoma. Immunohistochemical stains showed tumor cells (surface and stromal) were positive for TTF‐1, and EMA with only the surface cells positive for pancytokeratin and Napsin A. Though two cases sent for molecular testing were negative for AKT1 or CTNNB1 exon 3 mutation, our panel did not evaluate AKT1 exon 4.ConclusionsSP is a diagnostic pitfall with 50% initially misdiagnosed as adenocarcinoma. Integrating the clinical/radiologic findings, cytologic features, and performance of immunohistochemistry on cell block are helpful in avoiding misdiagnosis. Molecular testing for recurrent mutations, if present, could be helpful for diagnosis and possible therapy options. However, routinely used molecular testing may not always capture relevant molecular markers for SP.
Early‐life diet composition affects phenotypic variation of correlated animal personality traits
Authors: Serrano Davies Eva , Miguel Alba , Sepers Bernice , van Oers Kees 
Published: August 2024

AbstractBehavioural traits are under both genetic and environmental influence during early life stages. Early environmental conditions related to the amount and type of food have been found to alter behaviour in many organisms. However, how early life diet affects the variation in and the correlation between behavioural traits is largely unknown. Using a multivariate approach, we investigated how variation in parental prey selection is related to three repeatable nestling personality traits, and explored the within and between‐individual covariation between these behaviours in a wild passerine, the great tit (Parus major). Our results confirm that breath rate, docility and handling aggression (HA) in great tit nestlings are repeatable traits. Contrary to our expectation, the three nestling personality traits did not form a behavioural ‘syndrome’ on the phenotypic level in the study population, but we found two of three expected phenotypic correlations, mostly at the within‐individual level. Moreover, we found that breath rate significantly decreased with a higher number of spiders in the diet, and docility and handling aggression were significantly and inversely related to higher numbers of noctuids and tortricids in the diets of individuals within broods. Thus, our findings suggest that provisioning quantity and quality during the early life, affects variation in behavioural phenotypes, which occurs mainly at the within‐individual level.
Interrelation of the spatial and genetic structure of tick‐borne encephalitis virus, its reservoir host (Myodes glareolus), and its vector (Ixodes ricinus) in a natural focus area
Authors: Kauer Lea , Dobler Gerhard , Schmuck Hannah M. , Chitimia‐Dobler Lidia , Pfeffer Martin , Kühn Ralph 
Published: August 2024

AbstractTick‐borne encephalitis (TBE) virus is considered the medically most important arthropod‐borne virus in Europe. Although TBE is endemic throughout central Europe, ticks and rodents determine its maintenance in small, difficult‐to‐assess, natural foci. We investigated the interrelation between the population genetics of the main TBE virus (TBEV) vector tick (Ixodes ricinus), the most important reservoir host (Myodes glareolus, syn. Clethrionomys glareolus), and TBEV. Rodents and ticks were sampled on 15 sites within an exploratory study area, which has been screened regularly for TBEV occurrence in ticks for more than 10 years. On all 15 sites, ticks and bank voles were sampled, screened for TBEV presence via serology and RT‐PCR, and genetically examined. Moreover, TBEV isolates derived from these analyses were sequenced. In long‐term TBEV foci bank vole populations show extraordinary genetic constitutions, leading to a particular population structure, whereas ticks revealed a panmictic genetic structure overall sampling sites. Landscape genetics and habitat connectivity modeling (analysis of isolation by resistance) showed no landscape‐related barriers explaining the genetic structure of the bank vole populations. The results suggest that bank voles do not simply serve as TBEV reservoirs, but their genetic composition appears to have a significant influence on establishing and maintaining long‐term natural TBEV foci, whereas the genetic structure of TBEV's main vector I. ricinus does not play an important role in the sustainability of long‐term TBEV foci. A thorough investigation of how and to which extent TBEV and M. glareolus genetics are associated is needed to further unravel the underlying mechanisms.
Differences in boldness between Eurasian and American wolves (Canis lupus) might be based on adaptive mechanisms
Authors: Tebelmann Hana , Ganslosser Udo 
Published: August 2024

AbstractBoldness – defined as the propensity of individuals to take risks – is a key research area within animal behavioural studies, significantly affecting adaptive strategies, habitat selection, foraging behaviour, reproduction, dispersal, and other crucial survival behaviours. Despite the extensive study of personality traits like extraversion and curiosity across various animal species, data on wolves (Canis lupus), particularly on the subspecies level, remains sparse. This study aims to bridge this gap by examining boldness and its associated personality traits in different wolf subspecies (Canis lupus lupus, Canis lupus arctos, Canis lupus lycaon) (n = 23), and wolf‐dog hybrids (n = 10), utilising novel object interaction tests and validated questionnaires previously applied to wild canids. Our results show significant differences in boldness as well as in related personality traits between taxa, both between pure wolves and wolf hybrids, with significantly higher boldness of North American subspecies. The inter‐subspecies differences were more significant than the differences between groups or at the individual level, suggesting that subspecies ecology and historical selection pressure in subspecies history might have caused long‐lasting adaptations in Canis lupus ssp.
Climate change differentially alters distribution of two marten species in a hybrid zone
Authors: Chmura Helen E. , Olson Lucretia E. , Murdoch Remi , Fraik Alexandra K. , Jackson Scott , McKelvey Kevin S. , Koenig Rex , Pilgrim Kristine L. , DeCesare Nicholas , Schwartz Michael K. 
Published: August 2024

AbstractSpecies' ranges are shifting rapidly with climate change, altering the composition of biological communities and interactions within and among species. Hybridization is among the species interactions that may change markedly with climate change, yet it is understudied relative to others. We used non‐invasive genetic detections to build a maximum entropy species distribution model and investigate the factors that delimit the present and future ranges of American marten (Martes americana) and Pacific marten (Martes caurina) in a contact zone in the Northern Rockies. We found that climate change will decrease the suitable habitat predicted for both species, as well as the amount of overlap in predicted suitable habitat between the species. Interestingly, predicted suitable habitat for Pacific marten extended further north in the study region than our genetic detections for the species, suggesting that biotic factors, such as interactions with American marten, may affect the realized range of this species. Our results suggest that future work investigating the interactions among biotic and abiotic factors that influence hybrid zone dynamics is important for predicting the futures of these two species in this area under climate change.