bluuebunny/crossref_metadata_2025_split huggingface dataset:
Die Herausforderungen der molekularen Interpretationen von Infrarotspektren komplexer Proben
Authors: Eissa Tarek , Voronina Liudmila , Huber Marinus , Fleischmann Frank , Žigman Mihaela 
Published: November 2024

AbstractDie Schwingungsspektroskopie ist eine weit verbreitete Technik zur chemischen Charakterisierung in verschiedenen analytischen Disziplinen. Ihre Anwendungen erstrecken sich zunehmend auf die Analyse komplexer Proben wie Bioflüssigkeiten und ermöglichen molekulares Profiling mit hohem Durchsatz. Trotz ihrer Leistungsfähigkeit leidet diese Technologie unter einer inhärenten Einschränkung: Der Überlapp von Absorptionsinformationen über verschiedene Spektralbereiche hinweg behindert die Fähigkeit, einzelne Substanzen zu identifizieren, welche zu den gemessenen Gesamtsignal beitragen. Obwohl man sich dieser Herausforderung bewusst ist, wird die Schwierigkeit der Analyse von Multimolekülspektren oft unterschätzt, was zu Fehlinterpretation führen kann. In dieser Arbeit diskutieren wir kritisch den weit verbreiteten übermäßigen Verlass auf einzelne Absorptionsbanden bei der Dateninterpretation und beleuchten die Fallstricke bei der Korrelation von spektral Signalen mit diskreten Substanzen oder physiologischen Zuständen ohne rigorose Validierung. Mit Fokus auf blutbasierte Infrarotspektroskopie liefern wir Beispiele, die zeigen, wie Überlappungen lokaler Absorptionsmaxima zwischen verschiedenen Substanzen, relative Konzentrationen von Substanzen und Datenvorverarbeitungsschritte zu fehlerhaften Interpretationen führen können. Wir plädieren für einen Paradigmenwechsel hin zu einem vorsichtigeren Verständnis komplexer Spektren, was dazu führen sollte, entweder deren Charakter als molekularen Fingerabdruck zu akzeptieren und maschinelles Lernen zur Analyse zu nutzen – oder zusätzliche Messmodalitäten für eine robuste molekulare Interpretationen einzubeziehen. Mit dem Ziel, analytische Praktiken in diesem Bereich zu verbessern und weiterzuentwickeln, heben wir die Grenzen molekularer Interpretationen hervor und stellen mögliche Anwendungen vor.
Energy storaging multifunctional carbon fiber composites based on Nano‐SiO2 reinforced epoxy matrix structural electrolytes
Authors: Yu Benyuan , Wang Zhongbao , Sun Jie , Li Jialiang , Lei Xin , Li Shichao , Sun Tao , Wu Zhanjun 
Published: November 2024

AbstractMultifunctional carbon fiber composite materials capable of storing energy and carrying structural loads have advantages for aerospace structures. In this paper, a structural supercapacitor that consists of an epoxy‐based solid polymer electrolytes (E‐SPEs) and carbon fiber was proposed. To develop an E‐SPEs with better mechanical properties and ionic conductivity, Nano‐SiO2 was introduced into the solid polymer electrolytes. Nano‐SiO2 reinforced E‐SPEs (Nano‐SiO2/E‐SPEs) show improved mechanical properties (Young's modulus [E] = 0.85 GPa) and ionic conductivity (4.99 × 10−4 S cm−1), compared to E‐SPEs without Nano‐SiO2. Structural supercapacitors were further prepared by combining E‐SPEs with carbon fibers. The structural supercapacitor prepared with Nano‐SiO2/E‐SPEs exhibits the higher power and energy density (261.93 W kg−1 and 2.11 Wh kg−1) compared to the structural supercapacitor prepared with E‐SPEs without Nano‐SiO2 (51 W kg−1 and 0.34 Wh kg−1), indicating improved mechanical and energy storage properties for structural supercapacitors after incorporation of Nano‐SiO2. This strategy has great potential in enhancing performance of structural energy storage composite materials for application in next‐generation aerospace vehicles.
Synergistic effect of Ca/Zn main stabilizer and maltitol auxiliary stabilizer on the thermal stability, mechanical properties, and transparency of poly(vinyl chloride)
Authors: Wang Xuhui , Zhang Guojie , Dong Huanhuan , Zhang Yong 
Published: November 2024

AbstractMaltitol, a natural compound, offers a potentially eco‐friendly alternative to conventional auxiliary thermal stabilizers. Its auxiliary stabilization effect was studied by discoloration tests, Congo red tests, thermogravimetric analysis, and UV–visible spectroscopy. Additionally, x‐ray photoelectron spectroscopy and discoloration tests were used to study the stabilizing mechanisms of maltitol. Compared to dipentaerythritol, commonly used in the PVC industry, maltitol as an auxiliary stabilizer exhibits better improvement in thermal stability. This improvement is related to its melting point, ability to complex with zinc chloride, and content of hydroxyl groups. Furthermore, the addition of maltitol in PVC not only maintains good transparency of PVC basically unchanged but also improves the mechanical properties. Maltitol, as a natural, eco‐friendly, and efficient auxiliary thermal stabilizer, exhibits a promising application prospect in PVC materials.
PGE2 Binding Affinity of Hemocyte Membrane Preparations of Manduca sexta and Identification of the Receptor‐Associated G Proteins in Two Lepidopteran Species
Authors: Khan Falguni , Tunaz Hasan , Haas Eric , Kim Yonggyun , Stanley David 
Published: November 2024

ABSTRACTProstaglandin E2 (PGE2) is an eicosanoid that mediates a range of physiological actions in vertebrates and invertebrates, including reproduction and immunity. The PGE2 receptor was identified and functionally assessed in two lepidopteran insects, Manduca sexta and Spodoptera exigua. However, its binding affinity to the receptor has not been reported. The PGE2 receptor is a G‐protein coupled receptor (GPCR) although its corresponding G‐protein is not identified. PGE2 binding assays were performed with membrane preparations from hemocytes of M. sexta larvae. We recorded an optimal binding in 4 h reactions conducted at pH 7.5 with 12 nM tritium‐labeled PGE2. We found that hemocytes express a single population of PGE2 binding sites with a high affinity (Kd = 35 pmol/mg protein), which are specific and saturable. The outcomes of experiments on the influence of purine nucleotides suggested these are functional GPCRs. A bioinformatics analysis led to a proposed trimeric G‐protein in the S. exigua transcriptome, in which the Gα subunit is classified into five different types: Gα(o), Gα(q), Gα(s), Gα(12), and Gα(f). After confirming expressions of these five types in S. exigua, individual RNA interference (RNAi) treatments were applied to the larvae using gene‐specific double‐stranded RNAs. RNAi treatments specific to Gα(s) or Gα(12) gene expression significantly suppressed the cellular immune responses although the RNAi treatments specific to other three Gα components did not. While PGE2 treatments led to elevated hemocyte cAMP or Ca2+ levels, the RNAi treatments specific to Gα(s) or Gα(12) genes led to significantly reduced second messenger levels under PGE2, although the RNAi treatments specific to the other three Gα components did not. These results showed that the PGE2 receptor has high PGE2 affinity in the nanomolar range and binds G‐proteins containing a Gα(s) or Gα(12) trimeric component in S. exigua and M. sexta, and likely, all lepidopteran insects.
Chalcogen Bond‐Driven Alkylations: Selenoxide‐Pillar[5]arene as a Recyclable Catalyst for Displacement Reactions in Water
Authors: Cordeiro Pâmella , Menezes Victor , Ángel Alix Y. Bastidas , de Andrade Karine N. , Fiorot Rodolfo G. , Alberto Eduardo E. , Nascimento Vanessa 
Published: November 2024

AbstractA novel strategy to catalyze alkylation reactions through chalcogen bond interaction using a supramolecular structure is presented herein. Utilizing just 1.0 mol % of selenoxide‐pillar[5]arene (P[5]SeO) as the catalyst we achieved efficient catalysis in the cyanation of benzyl bromide in water. Our approach demonstrated high efficiency and effectiveness, with the results supported by designed control experiments and theoretical models, highlighting the catalytic effect of the pillar[5]arene through noncovalent interactions. Quantum‐chemical calculations (ωB97X‐D/def2‐TZVP@SMD) pointed out that the catalyzed cyanation reaction followed an SN2‐like mechanism, with energy barriers (ΔH≠) ranging from 16.7 to 18.2 kcal mol−1, exhibiting dissociative character depending on the para‐substituent. 1H NMR analysis revealed that P[5]SeO acted as a catalyst through inclusion complex formation, facilitating the transfer of the electrophilic substrate to the aqueous solution for nucleophilic displacement. Our reaction protocol proved applicable to various substrates, including aromatic and alpha‐carbonyl derivatives. The use of sodium azide as the nucleophile was also feasible. Importantly, our method allowed scalability, and the catalyst P[5]SeO could be recovered and reused effectively for multiple reaction cycles, showcasing sustainability.
Hematopoietic stem cell metabolism within the bone marrow niche – insights and opportunities
Authors: Kemna Koen , van der Burg Mirjam , Lankester Arjan , Giera Martin 
Published: November 2024

AbstractHematopoiesis unfolds within the bone marrow niche where hematopoietic stem cells (HSCs) play a central role in continually replenishing blood cells. The hypoxic bone marrow environment imparts peculiar metabolic characteristics to hematopoietic processes. Here, we discuss the internal metabolism of HSCs and describe external influences exerted on HSC metabolism by the bone marrow niche environment. Importantly, we suggest that the metabolic environment and metabolic cues are intertwined with HSC cell fate, and are crucial for hematopoietic processes. Metabolic dysregulation within the bone marrow niche during acute stress, inflammation, and chronic inflammatory conditions can lead to reduced HSC vitality. Additionally, we raise questions regarding metabolic stresses imposed on HSCs during implementation of stem cell protocols such as allo‐SCT and gene therapy, and the potential ramifications. Enhancing our comprehension of metabolic influences on HSCs will expand our understanding of pathophysiology in the bone marrow and improve the application of stem cell therapies.
Metabolic Engineering of Nonmodel Yeast Issatchenkia orientalis SD108 for 5‐Aminolevulinic Acid Production
Authors: Tan Shih‐I , Ng I‐Son , Zhao Huimin 
Published: November 2024

ABSTRACTBiological production of 5‐aminolevulinic acid (5‐ALA) has received growing attention over the years. However, there is the tradeoff between 5‐ALA biosynthesis and cell growth because the fermentation broth will become acidic due to the production of 5‐ALA. To address this limitation, we engineered an acid‐tolerant yeast, Issatchenkia orientalis SD108, for 5‐ALA production. We first discovered that the cell growth rate of I. orientalis SD108 was boosted by 5‐ALA and its endogenous ALA synthetase (ALAS) showed higher activity than those homologs from other yeasts. The titer of 5‐ALA was improved from 28 mg/L to 120‐, 150‐, and 300 mg/L, by optimizing plasmid design, overexpressing a transporter, and increasing gene copy number, respectively. After redirecting the metabolic flux using the pyruvate decarboxylase (PDC) knockout strain (SD108ΔPDC) and culturing with urea, we increased the titer of 5‐ALA to 510 mg/L, a 13‐fold enhancement, proving the importance of the newly identified IoALAS with higher activity and the strategic selection of nitrogen sources for knockout strains. This study demonstrates the acid‐tolerant I. orientalis SD108ΔPDC has a high potential for 5‐ALA production at a large scale in the future.
Implementation of Innovative Process Analytical Technologies to Characterize Critical Quality Attributes of Co‐Formulated Monoclonal Antibody Products
Authors: Godbole Apurva , Chen Lyufei , Desai Jay , Raghava Smita , Ruzanski Richard , Patel Bhumit , Appiah‐Amponsah Emmanuel , Feng Hanzhou 
Published: November 2024

ABSTRACTCharacterizing co‐formulated monoclonal antibodies (mAbs) poses significant challenges in the pharmaceutical industry. Due to the high structural similarity of the mAbs, traditional analytical methods, compounded by the lengthy method development process, hinder product development and manufacturing efficiency. There is increasing critical need in the pharmaceutical industry to streamline analytical approaches, minimizing time and resources, ensuring a rapid clinical entry and cost‐effective manufacturing. This study investigates the application of process analytical technologies (PAT) to address such challenges. Our investigation introduces two complementary technologies, on‐line ultra‐performance liquid chromatography (online UPLC) and multimode fluorescence spectroscopy (MMFS), as potential PAT tools tailored for characterizing critical quality attributes (CQA) in co‐formulated mAb products. Specifically, the CQAs under evaluation include the total protein concentration of the mAbs within the co‐formulation and the ratio of mAb A to mAb B. Online UPLC enables direct and automated measurement of the CQAs through physical separation, while MMFS determines them in a non‐destructive and more swift manner based on chemometric modeling. We demonstrate these technologies' comparable performance to conventional methods, alongside substantial benefits such as reduced analytical turnaround time and decreased laboratory efforts. Ultimately, integrating them as innovative PAT tools expedites the delivery of therapeutic solutions to patients and enhances manufacturing efficiency, aligning with the imperative for swift translation of scientific discoveries into clinical benefits.
Identification of Mood Disorders in Self‐Reported Versus Health Administrative Data
Authors: Dohouin Irène , Laberge Maude , Lacasse Anaïs , Poder Thomas G. ,   TorSaDE Cohort working group
Published: November 2024

ABSTRACTBackgroundProducing relevant knowledge on the prevalence of mood disorders (MDs) requires a clear identification of people living with the condition. Analyzing this multifaceted disease from the perspective of health administrative data and population‐based surveys could contribute to document inconsistencies between these data sources and highlight the strengths and limitations of each methodological approaches.ObjectivesThe aim of this study was to estimate the prevalence of MD disease, assess concordance of MD patterns in population‐based surveys versus health administrative data, and investigate statistical differences in characteristics between individuals presenting the disease in each data sources.MethodsThis study used the Care Trajectories—Enriched Data (TorSaDE) cohort. The TorSaDE cohort is built by merging five waves of the Canadian Community Health Survey (CCHS) with health administrative data of the province of Quebec, Canada. The sample includes individuals who participated in at least one round of CCHS and for whom evidence of use of health services in the year of CCHS completion and the year before were present in health administrative data. The cohort was split into four groups based on the presence and absence of MD in self‐reported versus health administrative data. Groups' characteristics were compared using chi‐square tests and ANOVA.ResultsThe study cohort was composed of 96,079 individuals, of which 10,418 (10.8%) had MD, regardless of the data sources. Self‐reported prevalence of MD was 6.03%, while the prevalence from health administrative data was about 7.79%. Estimates showed a low level of concordance between the two measures, as only 27.4% of people presenting this medical condition were identified in both data sources. Furthermore, individuals identified with MD only in survey data had poorer socioeconomic outcomes but better health outcomes than those from the concordant group (i.e., identified in both data sources). In addition, people presenting MD in health administrative data only had better socioeconomic and health outcomes than those who reported MD diagnosis only in survey data.ConclusionFindings suggest that each measure capture different specific subpopulations. Estimates obtained from each source should thus be contextualized and interpreted with caution.
Racial and Ethnic Differences in Liver Transplantation and Post–Liver Transplant Survival Among Patients With Hepatocellular Carcinoma
Authors: Grewal Udhayvir S. , Chandar Apoorva K. , Gaddam Shiva J. , Al Armashi Abdul Rahman , Alkreshi Akram , Garikipati Subhash C. 
Published: November 2024

ABSTRACTBackgroundRacial and ethnic disparities in diagnosis and overall outcomes for HCC are well known. We present updated real‐world data on racial or ethnic differences in LT and post‐LT survival among patients with HCC in a large population‐based database.MethodsWe used the TriNetX database to retrospectively identify patients who had HCC (ICD‐10 C22.0, C22.8) and underwent LT (CPT codes 47,135, 47,140, 47,140, 47,141, 47,142) from 2012 to 2022 and compared outcomes across racial and ethnic subgroups.ResultsMajority of the patients were Caucasians (2403/2901, 84.8%), followed by African Americans (267/2901, 9.2%) Hispanic/Asian (231/2901, 7.9%). At follow up of 5 years, we noted no significant difference in mortality between AA and Caucasian patients [HR = 1.087 (95% CI 0.76, 1.56, p = 0.59)] as well as Hispanic/Asian and Caucasian patients [HR = 1.14 (95% CI 0.73, 1.78, p = 0.10)].ConclusionsThese results indicate that stringent implementation of policies aimed at ensuring equitable access to LT may contribute to bridging disparities in overall outcomes in HCC.
Data Augmentation and Fault Diagnosis for Imbalanced Industrial Process Data Based on Residual Wasserstein Generative Adversarial Network With Gradient Penalty
Authors: Tian Ying , Shen Jian , Wang Ao , Li Zeqiu , Huang Xiuhui 
Published: November 2024

ABSTRACTIn practical industrial applications, equipment usually operates normally and failures are relatively rare, resulting in serious imbalances in the collected data. This imbalance leads to issues such as overfitting, instability, and poor robustness, significantly reducing the accuracy and stability of fault diagnosis system. To address these challenges, this research proposes a method for imbalanced data augmentation and industrial process fault diagnosis based on improved Generative Adversarial Network (GAN). The method adopts Wasserstein distance with gradient penalty and integrates residual connections into the architecture of the generator. This innovation not only helps improve gradient transfer in the generator, but also significantly enhances the data generation capabilities of the generative model through improving the stability of training. Limited industrial process data is used by a generative model to produce synthetic samples with high similarity and diversity. These high‐quality samples improve fault diagnosis by enriching the imbalanced dataset. Experimental results on two industrial datasets confirm the method's effectiveness in enhancing fault diagnosis performance with limited data.
Seeing Double: The Persistent Dimer‐of‐Dimers Structure of Drug Resistant Influenza A M2
Authors: Stampolaki Marianna , Cherian Varkey Abel , Nimerovsky Evgeny , Leonov Andrei , Becker Stefan , Andreas Loren B. 
Published: November 2024

AbstractThe currently circulating S31N variant of the M2 proton channel of influenza A is resistant to antiviral drugs. Recently, there has been a growing concern regarding the impact of the lipid environment on the structural features of the S31N variant. The native symmetry of the M2 tetramer remains controversial. Here we show that S31N M2 persists in a dimer‐of‐dimers structure in different lipid preparations independent of the amount of solvating lipids up to at least 180 lipids per tetramer. NMR spectra clearly detect the characteristic resonances of the dimer‐of‐dimers of M2 (residues 18–60 or 18–62) reconstituted in lipids. NMR‐based distance measurements indicate that two isoleucine residues with upfield shifted alpha carbon resonances, typical of extended conformations, are compatible with a particular side‐chain rotameric state and helical backbone geometry. These chemical shifts are therefore compatible with the expected native transmembrane helical fold. Symmetry breaking at the pH sensing H37 residues, detected via peak doubling, is a stable feature of S31N M2 based on the reference strain Udorn/1972(H3N2). By contrast, the spectrum is dramatically altered for Columbia/2014/(H3N2) M2, which differs in sequence in the amphipathic helices. This highlights an allosteric coupling between the amphipathic helices and the pH sensing residues.
Monitoring Transient Sorption of Hexane Isomer Mixtures in a Large ZSM‐5 Single Crystal via Infrared Microimaging
Authors: Seidel Patricia , Hwang Seungtaik , Kasera Aastha , Goepel Michael , Chmelik Christian , Snurr Randall Q. , Kärger Jörg , Gläser Roger 
Published: November 2024

AbstractInfrared (IR) microimaging is employed for selectively recording two‐dimensional plots of the individual distributions of the components n‐hexane (nC6) and 3‐methylpentane (3MP) over a single crystal of zeolite ZSM‐5 during mixture adsorption. At a pressure change from 0 to 0.02 mbar, the scenario of “overshooting” is observed, with the concentration of nC6 temporarily exceeding its equilibrium value. After the next pressure step from 0.02 to 2 mbar, 3MP is progressively driven out of the pores, in parallel with an increase in nC6 concentration. The IR microimaging results are corroborated by grand canonical Monte Carlo simulations, which help explain the peculiarities of mass transfer by providing visual representations of the distribution and packing densities of the guest molecules in the pores.
Analysis of Wilms Tumour Epidemiology, Clinicopathological Features and Treatment Outcomes in 84 Moroccan Patients
Authors: Benlhachemi Sara , Khattab Mohammed , Hattoufi Kenza , Abouqal Redouane , Boutayeb Saber , El Fahime Elmostafa 
Published: November 2024

ABSTRACTBackgroundWilms tumour (WT), the second most reported childhood cancer in Morocco, is a malignant kidney tumour that affects children under 15 years old. Prognosis has improved with the adoption of multimodal treatment. However, data on WT in Morocco remain limited.AimsThis study aims to comprehensively describe and analyse the epidemiological, clinicopathological features and treatment outcomes of WT in Moroccan patients, including treatment response and recurrence rates.Methods and ResultsA retrospective study involved 84 children under 15 years with WT, treated according to the SIOP protocol and followed at the Paediatric Haematology and Oncology Centre at Children's hospital of Rabat, between January 2014 and February 2018. The median age of participants was 36 months, with a male/female sex ratio of 0.79. Abdominal mass was the primary concern in 55 cases (66%). Five patients (6%) had bilateral WT. Metastatic WT occurred in 21 cases (25%). Stage III was predominant in 33 cases (43%). Twenty cases (26%) had high‐risk WT, and IVC tumour thrombus was observed in 12 cases (14%). WT histotype correlated significantly with both sex and tumour localisation (p values of 0.040 and 0.013, respectively). Age correlated significantly with WT extension, overall stage and SIOP histology risk grades (p values of 0.003, 0.003 and 0.045, respectively). Overall stage was statistically related to the occurrence of IVC tumour thrombus (p = 0.002). Over a 5‐year span post‐nephrectomy, complete remission was achieved in 63 patients (75%), partial remission in one patient (1%), while 19 patients (23%) died and one patient (1%) relapsed.ConclusionThese findings are encouraging for a developing country. However, the elevated rates of Stages III and IVC thrombus in this series are still high, primarily attributed to delays in diagnosis and treatment and the limited number of paediatric haematology and oncology units at the time of the study. Nevertheless, further multicentric research is warranted to enrich Moroccan data and establish a national register for WT cases.