bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigation of metabolite correlates of CEST in the human brain at 7 T
Authors: Schmitz‐Abecassis Bárbara , Najac Chloé , Plugge Jaimy , van Osch Matthias J. P. , Ercan Ece 
Published: January 2024

AbstractMetabolite‐weighted chemical exchange saturation transfer MRI can be used to indirectly image metabolites such as creatine and glutamate. This study aims to further explore the contrast of CEST at 2 ppm in the human brain at 7T and investigate the metabolite correlates of CEST at 2 ppm via correlations with magnetic resonance spectroscopy (MRS). Simulations were performed to establish the optimal acquisition parameters, such as total saturation time (tsat) and B1 root mean squared (B1rms) for CEST at 2 ppm in the human brain. Parameters were validated via in vitro phantom studies at 7T using concentrations, pH and temperature comparable to what is found in the human brain. Finally, 10 healthy volunteers were scanned at 7T for comparison with MRS. Our results show that the optimal parameters to acquire CEST at 2 ppm images are: B1rms = 2.14 μT & tsat = 1500 ms, respectively. Comparison with MRS showed no significant correlation between CEST at 2 ppm and total Creatine measured by MRS (R = 0.19; p‐value = 0.273). However, a significant correlation was found between CEST at 2 ppm and Glu (R = 0.39; p‐value = 0.033), indicating the broad Glutamate‐weighted CEST as the main measurable contributor to CEST at 2 ppm. We identified and confirmed optimal CEST at 2 ppm sequence parameters and validated CEST at 2 ppm measurements in a controlled in vitro environment. Our findings suggest that glutamate is a substantial contributor to the CEST at 2 ppm contrast observed in the human brain, whereas the creatine contribution to CEST at 2 ppm in the brain did not show a measurable contribution.
Algorithms and complexity for the almost equal maximum flow problem
Authors: Haese Rebekka , Heller Till , Krumke Sven O. 
Published: January 2024

AbstractIn the equal maximum flow problem (EMFP), we aim for a maximum flow where we require the same flow value on all arcs in some given subsets of the arc set, so called homologous arc sets. In this article, we study the closely related almost equal maximum flow problems (AEMFP) where the flow values on arcs of one homologous arc set differ at most by the valuation of a so called deviation function . We prove that the integer AEMFP is in general ‐complete, and show that even the problem of finding a fractional maximum flow in the case of convex deviation functions is also ‐complete. This is in contrast to the EMFP, which is polynomial time solvable in the fractional case. Additionally, we provide inapproximability results for the integral AEMFP. For the (fractional) concave AEMFP we state a strongly polynomial algorithm for the linear and concave piecewise polynomial deviation function case for a fixed number of homologous sets using a parametric search approach.
Reduced order modeling based inexact FETI‐DP solver for lattice structures
Authors: Hirschler T. , Bouclier R. , Antolin P. , Buffa A. 
Published: January 2024

SummaryThis paper addresses the overwhelming computational resources needed with standard numerical approaches to simulate architected materials. Those multiscale heterogeneous lattice structures gain intensive interest in conjunction with the improvement of additive manufacturing as they offer, among many others, excellent stiffness‐to‐weight ratios. We develop here a dedicated HPC solver that benefits from the specific nature of the underlying problem in order to drastically reduce the computational costs (memory and time) for the full fine‐scale analysis of lattice structures. Our purpose is to take advantage of the natural domain decomposition into cells and, even more importantly, of the geometrical and mechanical similarities among cells. Our solver consists in a so‐called inexact FETI‐DP method where the local, cell‐wise operators and solutions are approximated with reduced order modeling techniques. Instead of considering independently every cell, we end up with only few principal local problems to solve and make use of the corresponding principal cell‐wise operators to approximate all the others. It results in a scalable algorithm that saves numerous local factorizations. Our solver is applied for the isogeometric analysis of lattices built by spline composition, which offers the opportunity to compute the reduced basis with macro‐scale data, thereby making our method also multiscale and matrix‐free. The solver is tested against various 2D and 3D analyses. It shows major gains compared to black‐box solvers; in particular, problems of several millions of degrees of freedom can be solved with a simple computer within few minutes.
Marked alteration of phosphoinositide signaling‐associated molecules in postmortem prefrontal cortex with bipolar disorder
Authors: Hino Mizuki , Kunii Yasuto , Shishido Risa , Nagaoka Atsuko , Matsumoto Junya , Akatsu Hiroyasu , Hashizume Yoshio , Hayashi Hideki , Kakita Akiyoshi , Tomita Hiroaki , Yabe Hirooki 
Published: January 2024

AbstractAimThe etiology of bipolar disorder (BD) remains unknown; however, lipid abnormalities in BD have received increasing attention in recent years. In this study, we examined the expression levels of enzyme proteins associated with the metabolic pathway of phosphoinositides (PIs) and their downstream effectors, protein kinase B (Akt1) and glycogen synthase kinase 3β (GSK3β), which have been assumed to be the targets of mood stabilizers such as lithium, in the postmortem brains of patients with BD.MethodsThe protein expression levels of phosphatidylinositol 4‐phosphate 5‐kinase type‐1 gamma (PIP5K1C), phosphatidylinositol 4‐kinase alpha (PIK4CA), phosphatase and tensin homolog deleted from chromosome 10 (PTEN), Akt1, and GSK3β were measured using enzyme‐linked immunosorbent assays and multiplex fluorescent bead‐based immunoassays in the prefrontal cortex (PFC). Specifically, PTEN, Akt1, GSK3β, and PIP5K1C were measured in seven BD patients and 48 controls. Additionally, PIK4CA was analyzed in 10 cases and 34 controls.ResultsPTEN expression levels were markedly decreased in the PFCs of patients with BD, whereas those of Akt and GSK3β were prominently elevated. Moreover, patients medicated with lithium exhibited higher Akt1 expression levels and lower PTEN expression levels in comparison with the untreated group.ConclusionOur results suggest that the expression levels of Akt1/GSK3β and its upstream regulator PTEN are considerably altered.
Synthesis of an alkynyl‐ and allyla‐ terminated modifiers and its thermal and mechanical properties in copolymer with epoxy resin
Authors: Yuan Zhigang , Sun Mingming , Zhang Xugang , Derradji Mehdi , Zhang Bin , Li Jianhui , Zhao Ming , Liu Caizhao , Xue Shuangle , Liu Bo 
Published: January 2024

AbstractIn this work, this study aimed to overcome the inherent disadvantage of low thermal stability and brittleness of epoxy resins. A novel modifiers containing alkynyl‐ and allyla‐ groups, (E)‐1‐(4‐(allyloxy)‐3‐methoxyphenyl)‐N‐(3‐ethynylphenyl)methanimine (MNEM) was prepared and confirmed by Fourier transform infrared spectroscopy (FTIR) and 1H‐nuclear magnetic resonance (1H NMR), and selected to improve the thermal stability and toughness of bisphenol A‐type epoxy resin (E51). The blend resins were produced by blending with different contents of MNEM into E51 resin, named E‐MNEM resins. Meanwhile, the thermal stability, mechanical properties, and micromorphology of E‐MNEM blends were analyzed in details. It was found that the thermal stability of E‐MNEM resins was improved by increasing the proportion of MNEM. Compared with E‐0MNEM resin, when the MNEM concentration reached 40 wt%, the char yield (Yc) increased from 14.95 to 29.62%, reflecting a 98.1% improvement. In addition, an appropriate concentration of MNEM could be conductive to improving the mechanical properties. An improvement of 25.5 and 7.1% in elongation and tensile strength along with the maximum value of 17.6 kJ/m2 for the impact strength was achieved by the cured E‐MNEM resins containing 20 wt% of MNEM. Finally, the fracture surface morphology of the E‐MNEM resins was analyzed by the scanning electron microscope (SEM).
Microwave‐assisted molecularly imprinted polymer synthesis for chemometric and rebinding mechanism of drug release applications
Authors: Lawai Vannessa , Ngaini Zainab , Farooq Saba , Wahi Rafeah , Bhawani Showkat Ahmad 
Published: January 2024

AbstractSynthesis of molecularly imprinted polymers (MIP) has gained wide interest as drug delivery vehicles in recent years. The conventional one‐variable‐at‐a‐time method for determining the best formulation ratio of MIP templates is resource‐ and time‐consuming. Thus, this study focused on the response surface methodology optimization of the best formulation for MIP preparation using methacrylic acid and divinylbenzene as functional monomer and cross‐linker, respectively. Two preparation systems were studied, namely microwave (MW)‐assisted and conventional synthesis. The MIPs showed spherical particles with smaller particle sizes (500 nm–1.45 μm) and higher yields (0.5–1.2 g) via MW‐assisted synthesis as compared to the conventional synthesis (size 660 nm–3.65 μm, yield 0.5–1.15 g). MW‐assisted synthesis is faster and more efficient to synthesize controlled shapes and sizes of MIP particles. The rebinding properties of prepared MIP via MW were higher (7.15 ± 0.02 mg/g) than conventional synthesis (3.00 ± 0.31 mg/g). The empirical models were developed to correlate the output response of rebinding properties and input variables. The analysis of variance confirmed that experimental data were superbly fitted to the proposed response models. A satisfactory correlation between the experimental and predicted values was obtained by both MIP prepared via MW‐assisted and conventional synthesis.
Oncological and endocrinological outcomes for children and adolescents with testicular and ovarian sex cord‐stromal tumors. Results of the TGM13 National Registry
Authors: Fuentes Clemence , Ouldbey Yaelle , Orbach Daniel , Sudour‐Bonnange Helene , Verité Cecile , Rome Angelique , Dumesnil Cecile , Thebaud Estelle , Hameury Frederic , Dijoud Frederique , Chabaud Sylvie , Cote M. Daval , Fresneau Brice , Faure‐Conter Cecile 
Published: January 2024

AbstractRationaleSex cord‐stromal tumors (SCST) are hormonally active and rare. The aim was to describe their endocrinological presentation and outcomes.MethodPatients (< 19 years) registered in the TGM13 registry between 2014 and 2021 for SCST were selected.ResultsSixty‐three ovarian SCST (juvenile granulosa tumor (JGT) n = 34, Sertoli‐Leydig cell tumor (SLCT) n = 17, other SCST n = 12) were included. Median age was 13.1 years (0.4‐17.4). Germline DICER1 pathogenic variant was present in 9/17 SLCT. Sixty‐one were FIGO stage I (IC n = 14). Adjuvant chemotherapy was administered for 15. Seven had recurrence (FIGO IA n = 3, IX n = 2, III n = 2), leading to one death. With a median follow‐up of 42 months (2.5‐92), the 3‐year progression‐free survival (PFS) was 89% (95% CI 76%‐95%). Median age was 6.4 years (0.1‐12.9) among the 15 testicular SCST (Leydig cell tumor n = 6, JGT n = 5, Sertoli cell tumor n = 3, mixed SCST n = 1). Tumor‐nodes‐metastases (TNM) stage was pSI in 14. Eight underwent a tumorectomy, 7 an orchiectomy. None experienced recurrence.Endocrinological data were reviewed for 41 patients (18 prepubescent). Endocrine symptoms were present at diagnosis in 29/34 females and 2/7 males (gynecomastia). After a median follow‐up of 11 months, 15 patients had persistent endocrine abnormalities: gynecomastia/breast growth (2 males, 1 prepubescent female), precocious/advanced puberty (4 prepubescent females), and hirsutism/menstruation disorders/voice hoarseness/hot flashes (8 pubescent females). The mean height at the last follow‐up was within normal ranges (+0.3 standard deviation).ConclusionsSCSTs have a favorable prognosis. Tumorectomy appears safe with testicular primary. Endocrinological disorders, common at diagnosis, may persist warranting endocrinological follow‐up.
Application of artificial neural network to evaluation of dimensional accuracy of 3D‐printed polylactic acid parts
Authors: Gunes Seyhmus , Ulkir Osman , Kuncan Melih 
Published: January 2024

AbstractAdditive manufacturing (AM) has begun to replace traditional fabrication because of its advantages, such as easy manufacturing of parts with complex geometry, and mass production. The most important limitation of AM is that dimensional accuracy cannot be achieved in all parts. Dimensional accuracy is essential for high reliability, high performance, and useful final products. This study investigates the impact of printing parameters on the dimensional accuracy of samples fabricated through fused deposition modeling (FDM), an additive manufacturing (AM) method utilizing polylactic acid (PLA) material. The experimental design process was performed using Taguchi methodology. ANOVA was used to determine the most important parameter affecting accuracy. Based on experimental studies, the optimal printing parameters for parts are determined as follows: concentric infill pattern, 3 mm wall thickness, 70% infill density, and a layer thickness of 200 μm. Artificial neural network (ANN) was used in the evaluation and prediction of the results. The R‐square (R2) performance evaluation criterion was above 95% from the ANN results. This value shows that the results are significant. The data acquired from this study may assist in identifying optimal parameters that contribute to the fabrication of samples with high dimensional accuracy using the FDM method.
AOK‐ES: Adaptive optimized Kriging combining efficient sampling for structural reliability analysis
Authors: Huang Ying , Zhang Jianguo , Wang Bowei , Song Lukai , Gong Qi , Wei Yanxu 
Published: January 2024

AbstractThe pivotal problem in reliability analysis is how to use as few actual assessments as possible to obtain an accurate failure probability. Although adaptive Kriging provides a viable method to address this problem, unsatisfied Kriging surrogate accuracy and reliability modeling samples often lead to an unacceptable computing burden. In this paper, an adaptive optimized Kriging combining efficient sampling (AOK‐ES) is proposed: first, to enhance the Kriging approximation ability, a high‐fidelity optimized Kriging model (OKM) is established; further, to ensure the samples quality of OKM modeling and reliability calculation, an improved Latin hypercube sampling method and an optimized importance sampling approach are developed correspondingly. Six different types of case studies demonstrate the superiority of the proposed AOK‐ES. The analysis results demonstrate that the proposed AOK‐ES holds the potential to reduce computing cost while ensuring accuracy.
Transfer Matrix Model for Emission Profile Optimization of Radial Gratings
Authors: Appel Stefan , Villafane Viviana , Finley Jonathan J. , Müller Kai 
Published: January 2024

AbstractRadial Bragg gratings are commonly used to enhance light extraction from quantum emitters, but lack a well‐suited, fast simulation method for optimization beyond periodic designs. To overcome this limitation, an algorithm based on the transfer matrix model (TMM) to calculate the free‐space emission of such gratings is proposed and demonstrated. Using finite difference time domain (FDTD) simulations, free‐space emission, and transfer matrices of single grating components are characterized. The TMM then combines any number of components to receive the total emission. Randomized benchmarks verify that results from this method agree within 98% with FDTD while reducing simulation time by one to two orders of magnitude. The speed advantage of this approach is shown by maximizing emission of a fifteen‐trench circular grating into a Gaussian mode. It is expected that this novel algorithm will facilitate the optimization of radial gratings, enabling quantum light sources with unprecedented collection efficiencies.
Discrimination and characterization of volatile organic compounds in Lonicerae Japonicae flos and Lonicerae flos using multivariate statistics combined with headspace gas chromatography–ion mobility spectrometry and headspace solid‐phase microextraction gas chromatography–mass spectrometry techniques
Authors: Wu Tong , Yin Jiaxin , Wu Xinlong , Li Wei , Bie Songtao , Zhao Jing , Song Xinbo , Yu Heshui , Li Zheng 
Published: January 2024

RationaleThe volatile organic compounds (VOCs) of Lonicerae Japonicae flos (LJF) and Lonicera flos (LF) play a pivotal role in determining their sensory characteristics, medicinal properties, and subsequent impact on market pricing and consumer preferences. However, the differences and specificity of these VOCs remain obscure. Hence, it is crucial to conduct a comprehensive characterization of the VOCs in LJF and LF and pinpoint their potential differential VOCs.MethodsIn this study, headspace gas chromatography–ion mobility spectrometry (HS‐GC/IMS) and headspace solid‐phase microextraction gas chromatography–mass spectrometry (HS‐SPME‐GC/MS) were employed to comprehensively investigate the compositional characteristics and distinctions in VOCs between LJF and LF. Multivariate statistical analysis was used to identify candidate differential VOCs of LJF and LF samples.ResultsA total of 54 and 88 VOCs were identified using HS‐GC/IMS and HS‐SPME‐GC/MS analysis, respectively. Primary VOCs detected in LJF include leaf alcohol, (E)‐2‐hexen‐1‐ol dimer, 2‐octyn‐1‐ol, and (E)‐3‐hexen‐1‐ol. Key VOCs prevalent in LF encompass farnesol, heptanoic acid, octanoic acid, and valeric acid. Multivariate statistical analysis indicates that compounds such as phenethyl alcohol and leaf alcohol were selected as potential VOCs for distinguishing between LJF and LF.ConclusionThis research conducted a comprehensive analysis of the fundamental volatile components in both LJF and LF. It subsequently elucidated the distinctions and specificities within their respective VOC profiles. And this study enables differentiation between LJF and LF through the analysis of VOCs, offering valuable insights for enhancing the quality control of both LJF and LF.
Navigating sustainable development: Empirical analysis of corporate social responsibility, eco‐friendly production, and stakeholder green commitment through the lens of stakeholder theory
Authors: Du Xiaohui , Li Zhiyong , Bai Long , Pan Lifang 
Published: January 2024

AbstractIt is enormously crucial to bring sustainable development for multinational corporations by incorporating distinct methods to productively drive businesses sustainably by aligning the corporation's and stakeholders' interests. The study explores the connections among corporate social responsibility, ecological manufacturing, and green buying intentions of external stakeholders such as consumers drawing on the descriptive approach of stakeholder theory. First, this study examines the relationships between corporate social responsibility (CSR) and green purchase intention (GPI). Second, the aim is to explore the moderating connection of ecological manufacturing (EcM) between CSR and GPI. Therefore, data were analyzed based on six hundred and fifty‐five responses being obtained between January 2023 to March 2023 for empirical multidirectional analysis. A positive nexus between CSR and GPI was revealed at the present instant. In addition, the study found a positive moderating influence of ecological manufacturing between the connection of CSR and green purchase intention, respectively. The outcomes spotlight the insights by substantiating that CSR and ecological manufacturing techniques may augment the strength of GPI and can support acquiring ultimate output. Furthermore, this study is equipped with several intriguing and fruitful suggestions for management along with implications. Similarly, some potential possibilities are reported for future investigators by assuming the present imperfections along with additional offerings to execute more research worldwide.
Coordination of Palladium with Polydentate Non‐planar Ligands with Competitive Donors (Oxygen and Double Bonds). Role of Stereochemistry
Authors: Hirtopeanu Anca , Stanescu Michaela Dina , Filip Petru , Tintaru Aura , Stavarache Cristina , Maganu Maria , Oprea Ovidiu 
Published: January 2024

AbstractPalladium (II) complexes of three polydentate non‐planar bicyclo[4.4.0]decane ligands with at least one double bond and bridgehead cis‐substituents CH2OH or CH2OCH2 were prepared in order to investigate the role of stereochemistry and donor nucleophilicity in the Pd coordination. All ligands and their corresponding complexes were characterized using NMR, solid‐state NMR (ssNMR), HR‐MS, ATR‐IR, DSC‐TGA. For ligand cis‐1,4,5,8‐tetrahydro‐naphthalene‐4a,8a‐diyl‐dimethanol (L2) the X‐ray structure corresponded to the DFT optimised structure. The HR‐MS and thermal analysis data confirmed a complexation ratio: ligand/PdCl2 of 1/1. The experimental data as well as the computations are consistent with the structures proposed based on 13C‐ssNMR, namely palladium coordinates with one double bond and an oxygen atom for ligands with CH2OH groups and with both double bonds for the ligand with an etheric bridge, showing the prevalence of stereochemistry over donor nucleophilicity for such non‐planar ligands.
Substituent Position Dependent Photophysical Properties of Indole – Barbituric and Thiobarbituric Acid based Molecular Rotors
Authors: Dineshkumar Kumar , Kalipriyadharshini Muniappan , Saravanan Chinnusamy , Easwaramoorthi Shanmugam 
Published: January 2024

AbstractA series of 2‐ and 3‐methylindole (MI)‐based barbituric acid (BA) and thiobarbituric acid (TBA) derivatives (2MIBA, 2MITBA, 3MIBA and 3MITBA) in Donor (D)‐π‐Acceptor (A) configuration having strong intramolecular charge transfer (ICT) interactions were synthesized by the simple and efficient route. Methyl substituent at the 2‐ and 3‐ position alters the coplanarity of the DA systems leaving 2MI derivatives as nonplanar whilst 3MI derivatives as planar one and the latter forms an intramolecular hydrogen bond between indole N−H and −C=O of BA or TBA, which facilitates the excited state intramolecular proton transfer (ESIPT) emission in 3MIBA and 3MITBA. Comparing the UV‐visible absorption spectra in the solution phase reveals that the ICT band of 2MITBA and 3MITBA are red‐shifted from the 2MIBA and 3MIBA due to the stronger electron‐accepting nature of C=S than the C=O. Since these molecules exert photo‐induced intramolecular charge transfer followed by a rotation around the bridging methylene group, only weak fluorescence is noted. Nevertheless, in an aggregated state, both 3MIBA and 3MITBA exhibit significant aggregation‐induced enhanced emission (AIEE) characteristics in their THF/water mixture, but the effect is not promising for 2MIBA and 2MITBA. Further, melamine‐3MITBA co‐assembly aided through an intermolecular hydrogen bonding network can also be used as a solid‐state emitter.