bluuebunny/crossref_metadata_2025 huggingface dataset:
A Semi‐Analytical Method for Simulating Near‐Field Antiplane Wave Propagation in Layered Fluid‐Saturated Porous Media
Authors: Li Liang , Wang Man , Jiao Hongyun , Du Xiuli , Shi Peixin
Published: October 2024

A semi‐analytical method for the near‐field antiplane wave propagation analysis in the layered fluid‐saturated porous media (FSPM) is proposed based on the Biot u–U dynamic formulation. The wave propagation equations of the FSPM are decoupled by the variable‐separating method. The thin‐layer element method (TLEM) is applied to discretize the infinite domain and construct the consistent artificial boundary condition. The finite element method (FEM) is adopted for the space discretization of the finite domain and the numerical solution of the dynamic response. The proposed method is validated by the comparison of the numerical results of this method with those in the published references and acquired from the remote artificial boundary. Subsequently, this method is applied to investigate typical near‐field antiplane wave propagation problems in the FSPM. Parametric sensitivity investigations are also executed to explore the impact of mechanical parameters, including permeability coefficients, porosity, and shear modulus of the solid phase, on the dynamic response of the FSPM. The study results confirm the efficacy and efficiency of the proposed method in the near‐field antiplane wave propagation analysis in the FSPM.
Collaboration between registered dietitians and gastroenterologists in cystic fibrosis care: Results of an international cross‐sectional survey
Authors: Sankararaman Senthilkumar , Schindler Terri , Leonard Amanda , Vavrina Kay , Bailey Julianna , Thavamani Aravind , Cummings Linda C. , Mascarenhas Maria
Published: October 2024

Background

Collaboration between registered dietitians and gastroenterologists has not been evaluated in cystic fibrosis (CF). We surveyed registered dietitians and gastroenterologists regarding the current participation of gastroenterologists in CF centers and identified possible areas to enhance partnership between the two disciplines.

Methods

An anonymous online survey was distributed targeting registered dietitians and gastroenterologists involved in CF care through three international listservs (CF Nutrition, CF DIGEST, and PEDGI) over a 6‐week period. SurveyMonkey was used, and informed consent was obtained.

Results

A total of 131 respondents participated in this survey, including 80 registered dietitians and 51 gastroenterologists (41 pediatric and 10 adult gastroenterologists). Most respondents (82%) were from the United States, and two‐thirds had ≥5 years of experience in CF. A significant number of registered dietitians reported the nonavailability of gastroenterologists for collaboration and there was greater availability of gastroenterologists in pediatric centers. Barriers to interdisciplinary collaboration included lack of CF expertise and dedicated time among the gastroenterologists and difficulties in coordinating the gastroenterology clinics. More gastroenterologists than registered dietitians perceived that they worked collaboratively with the other discipline in various domains (clinical care, quality improvement, research, presentations, and publications). Both disciplines had mutual respect and interest to further the collaboration.

Conclusion

There is an increased need for gastroenterologist participation and collaboration (particularly in adult centers) in CF alongside registered dietitians to enhance comprehensive patient care. Future efforts should focus on training more gastroenterologists in CF and facilitating easier access to gastroenterologists for the CF population.
Patterns of use of malnutrition risk screening in pediatric populations: A survey of current practice among pediatric hospitals in North America
Authors: Bellini Sarah Gunnell , Becker Patricia J. , Abdelhadi Ruba A. , Karls Catherine A. , Price Alyssa L. , Puthoff Teresa D. , Malone Ainsley
Published: October 2024

Information on the use of validated malnutrition risk screening tools in pediatric facilities to guide malnutrition identification, diagnosis, and treatment is scarce. Therefore, a survey of pediatric healthcare facilities and practitioners to ascertain malnutrition risk screening practices in North America was conducted. A pediatric nutrition screening practices survey was developed and sent to members of the American Society for Parenteral and Enteral Nutrition, the Council for Pediatric Nutrition Professionals and the Academy of Nutrition and Dietetics Pediatric Nutrition Practice Group. Respondents represented 113 pediatric hospitals in the United States and six in Canada, of which 94 were inpatient and 59 were outpatient. Nutrition risk screening was completed in 90% inpatient settings, and 63% used a validated screening tool. Nurses performed most malnutrition risk screens in the inpatient setting. Nutrition risk screening was reported in 51% of outpatient settings, with a validated screening tool being used in 53%. Measured anthropometrics were used in 78% of inpatient settings, whereas 45% used verbally reported anthropometrics. Measured anthropometrics were used in 97% outpatient settings. Nutrition risk screening was completed in the electronic health record in 80% inpatient settings and 81% outpatient settings. Electronic health record positive screen generated an automatic referral in 80% of inpatient and 45% of outpatient settings. In this sample of pediatric healthcare organizations, the results demonstrate variation in pediatric malnutrition risk screening in North America. These inconsistencies justify the need to standardize pediatric malnutrition risk screening using validated pediatric tools and allocate resources to perform screening.
Conversion of Cellobiose to Formic Acid as a Biomass‐Derived Renewable Hydrogen Source Using Solid Base Catalysts
Authors: Yoshiki Ikuto , Takagaki Atsushi , Song Jun Tae , Watanabe Motonori , Ishihara Tatsumi
Published: October 2024

Formic acid is considered a promising hydrogen carrier. Biomass‐derived formic acid can be obtained by oxidative decomposition of sugars. This study explored the production of formic acid from cellobiose, a disaccharide consisting of d‐glucose linked by β‐glycosidic bonds using heterogeneous catalysts under mild reaction conditions. The use of alkaline earth metal oxide solid base catalysts like CaO and MgO in the presence of hydrogen peroxide could afford formic acid from cellobiose at 343 K. While CaO gave 14 % yield of formic acid, the oxide itself was converted to a harmful metal peroxide, CaO2 after the reaction. In contrast, MgO could produce formic acid without the formation of the metal peroxide. The difficulty in selectively synthesizing formic acid from cellobiose using these solid base catalysts was due to the poor conversion of cellobiose to glucose. Using a combination of solid acid and base catalysts, a high formic acid yield of 33 % was obtained under mild reaction conditions due to the quantitative hydrolysis of cellobiose to glucose by a solid acid followed by the selective decomposition of glucose to formic acid by a solid base.
Electrostatic self‐assembly of barnacle‐like modified BN@ND hetero‐structured fillers to synergistic enhanced thermal conductivity of PI composite films
Authors: Zhao Ke , Chen Yingbo , Li Hao , Zhang Xianglin , Li Pengfei
Published: October 2024

High‐integration microelectronic equipment cannot dissipate heat for long periods of time, which enormously damages the efficiency and service life of electronic devices. Developing polymer‐based composite film exhibiting admirable thermal conductivity (TC), mechanical, dielectric and insulation performances has been pursued by researchers. Polyimide (PI) materials are generally used in progressive electronic systems. In this research, we constructed unique thermally conductive fillers to improve the TC of PI composites. Specifically, boron nitride nanosheets (BNNS) and nanodiamond (ND) were modified to impart them different charging properties. The barnacle‐like hetero‐structured fillers (MBN@FND) were assembled by electrostatic self‐assembly, and then introduced into PI to prepare PI composites. MBN@FND‐2 (MBN/FND, 1/1, wt/wt) fillers exhibited optimal morphology. The results showed that MBN@FND formed tightly stacked structure in composites, availing the densification of the thermal network and improving the heat transfer efficiency. Under 25 wt% MBN@FND loading, the in‐plane TC of MBN@FND/PI composite was 9.73 W/mK, and the through‐plane TC was 0.72 W/mK. The MBN@FND/PI composite remained at a low level in terms of dielectric properties. Moreover, MBN@FND/PI composites had flexibility, good tensile strength (47.9 MPa), and volume resistivity of 1.05 × 1013 Ω cm. This work provides a versatile approach for the preparation of hybrid materials.

Highlights

Hetero‐structured fillers were prepared by electrostatic self‐assembly.

The in‐plane TC and through‐plane TC of PI composite was improved.

The composites had insulation, flexibility, and low dielectric properties.
Ultraviolet cross‐linked ultra‐high molecular weight polyethylene fiber laminate: Preparation and mechanism analysis for its excellent mechanical properties
Authors: Dong Tianhong , Zhang Huiyuan , Zheng Cancan , Wang Xinpeng , Guo Jungu , Yan Cheng , Yan Tiantian , Wang Yimin , He Yong
Published: October 2024

The development of high‐performance ultra‐high molecular weight polyethylene (UHMWPE) fiber laminate is of great significance in the field of bulletproof materials. However, due to the poor heat resistance of UHMWPE fibers, it is challenging to achieve exceptional mechanical properties in laminates prepared via hot‐pressing. In this study, we employ a self‐made ultraviolet (UV) cross‐linked fully drawn yarn of UHMWPE (UVFDY), which exhibits excellent heat resistance, to prepare a UVFDY/unsaturated polyester resin (UPR) laminate through hot‐pressing. The laminate possesses outstanding mechanical properties, which includes high Barcol hardness (~40 HBa), high tensile strength (~800 MPa), and high storage modulus (~13.7 GPa at 25°C), surpassing those of most conventional UHMWPE fiber laminates. Its remarkable mechanical properties are primarily attributed to the highly cross‐linked networks of cured UPR and the stable structures (gel content ~89%, crystallinity ~81.5%, orientation ~93%, and smoother fiber surface) of UVFDY during hot‐pressing. This work not only provides valuable insights into the preparation of high‐performance UHMWPE fiber laminates but also promotes applications for the self‐made UV cross‐linked UHMWPE fiber.

Highlights

Novel laminate possesses high Barcol hardness.

The tensile strength and storage modulus of novel laminate are excellent.

UV irradiated fiber with high structural stability during hot‐pressing.
Prenatal Ultrasonographic Features Associated With ARSL and X‐Linked Chondrodysplasia Punctata 1 (CDPX1): Literature Review and Case Series
Authors: Broeren Eleanor , Stover Samantha , Bennett Katya , Giordano Jessica , Galloway Stephanie , Lauzon Julie , Rust Laura , Suerink Manon , van Haeringen Arie ,   Australian Genomic Autopsy Study Team, Reimers Rebecca
Published: October 2024

Background

Chondrodysplasia punctata 1 (CDPX1) is an X‐linked recessive disorder of cartilage and bone development characterized by stippling on the cartilage and bone, flattened nasal bridge, and brachydactyly, or short fingers. CDPX1 has been associated with variants in the ARSL gene and is known to manifest prenatally, however, there has been no systematic literature review on this evidence.

Aims

Here, we reviewed the current literature on prenatal manifestations of CDPX1, and additionally introduce previously unpublished cases.

Materials & Methods

A systematic review of the literature was performed. Additionally, a GeneMatcher submission was created and a call for cases was presented at the Fetal Sequencing Consortium meetings to find previously unpublished cases.

Results

For the 22 fetuses reported here, we found that 55% had nasal hypoplasia, 41% had bony stippling or calcifications, 32% had polyhydramnios, 5% had oligohydramnios, 23% had shortened long bones, 23% had spinal canal stenosis, 18% had ventriculomegaly, 9% had brachydactyly/brachytelephalangy, 9% had clubbed feet, 9% had premature rupture of membranes, and 9% had intraventricular hemorrhage detected through sonography or radiography. We also found 17 unique variants in ARSL for these 22 fetuses.

Discussion

A previously unpublished association of ARSL variants with intrauterine fetal death or stillbirth has been noted in this study. It is also possible that intracranial hemorrhage is an underrecognized feature associated with CDPX1 variation. However, there have been challenges in applying ACMG criteria to ARSL, a gene without an associated Variant Curation Expert Panel.

Conclusion

This literature review and case series highlights which features of CDPX1 manifest prenatally, as well as introduces new phenotypes that have not been previously identified.
Validation Assessment of Privacy‐Preserving Synthetic Electronic Health Record Data: Comparison of Original Versus Synthetic Data on Real‐World COVID‐19 Vaccine Effectiveness
Authors: Wang Echo , Mott Katrina , Zhang Hongtao , Gazit Sivan , Chodick Gabriel , Burcu Mehmet
Published: October 2024

Purpose

To assess the validity of privacy‐preserving synthetic data by comparing results from synthetic versus original EHR data analysis.

Methods

A published retrospective cohort study on real‐world effectiveness of COVID‐19 vaccines by Maccabi Healthcare Services in Israel was replicated using synthetic data generated from the same source, and the results were compared between synthetic versus original datasets. The endpoints included COVID‐19 infection, symptomatic COVID‐19 infection and hospitalization due to infection and were also assessed in several demographic and clinical subgroups. In comparing synthetic versus original data estimates, several metrices were utilized: standardized mean differences (SMD), decision agreement, estimate agreement, confidence interval overlap, and Wald test. Synthetic data were generated five times to assess the stability of results.

Results

The distribution of demographic and clinical characteristics demonstrated very small difference (< 0.01 SMD). In the comparison of vaccine effectiveness assessed in relative risk reduction between synthetic versus original data, there was a 100% decision agreement, 100% estimate agreement, and a high level of confidence interval overlap (88.7%–99.7%) in all five replicates across all subgroups. Similar findings were achieved in the assessment of vaccine effectiveness against symptomatic COVID‐19 Infection. In the comparison of hazard ratios for COVID 19‐related hospitalization and odds ratio for symptomatic COVID‐19 Infection, the Wald tests suggested no significant difference between respective effect estimates in all five replicates for all patient subgroups but there were disagreements in estimate and decision metrices in some subgroups and replicates.

Conclusions

Overall, comparison of synthetic versus original real‐world data demonstrated good validity and reliability. Transparency on the process to generate high fidelity synthetic data and assurances of patient privacy are warranted.
Agreement of Medication Information Derived From EHR Data Compared to Medicare Insurance Claims: An Analysis of Biologic Disease‐Modifying Antirheumatic Drugs
Authors: Li Jing , Baker Rahaf , Stovall Rachael , Curtis Jeffrey R. , Xie Fenglong , Yazdany Jinoos , Schmajuk Gabriela
Published: October 2024

Purpose

Few studies have reported the agreement between medication information derived from ambulatory EHR data compared to administrative claims for high‐cost specialty drugs. We used data from a national EHR‐enabled registry, the Rheumatology Informatics System for Effectiveness (RISE), with linked Medicare claims in a population of patients with rheumatoid arthritis (RA) to investigate variations in agreement for different biologic disease‐modifying agents (bDMARDs) between two data sources (RISE EHR data vs. Medicare claims), categorized by drug, route of administration, and patient insurance factors (dual eligibility).

Methods

Patients ≥ 65 years old, with ≥ 2 visits in RISE with RA ICD codes ≥ 30 days apart, and continuous enrollment in Medicare Parts B and D in 2017–2018 were included. We classified patients as bDMARD users or nonusers in Medicare claims or EHR data in 2018, and we calculated sensitivity, specificity, positive predicted value (PPV), and negative predicted value (NPV) of EHR data for identifying bDMARD users, using Medicare as the reference standard. We also calculated these metrics after stratifying by clinic‐administered (Part B) versus. pharmacy‐dispensed (Part D) bDMARDs and by patient dual‐eligibility.

Results

A total of 26 097 patients were included in the study. Using Medicare claims as the reference standard, EHR data had a sensitivity of 75.0%–90.8% for identifying patients with the same medication and route. PPV for Part B bDMARDs was higher compared with Part D bDMARDs (range 94.3%–97.3% vs. 51.0%–69.6%). We observed higher PPVs for Part D bDMARDs among patients who were dual‐eligible (range 82.4%–95.1%).

Conclusion

The risk of misclassification of drug exposure based on EHR data sources alone is small for Medicare Part B bDMARDs but could be as high as 50% for Part D bDMARDs, in particular for patients who are not dually eligible for Medicare and Medicaid.
Real‐World Assessment of Psychotropic and Antiepileptic Drug Use During Pregnancy in Belgium: Trends, Predictors, and Comparative Risk of Congenital Anomalies (2010–2016)
Authors: Larcin Lionel , Ngwasiri Calypse , Neven Anouk , Damase‐Michel Christine , Kirakoya‐Samadoulougou Fati
Published: October 2024

Purpose

To analyze the prescription patterns and sociodemographic factors associated with the use of antipsychotic, antidepressant, and antiepileptic drugs during pregnancy in Belgium, and to investigate their potential association with congenital anomalies.

Methods

Using a nationwide linked database, we identified antidepressants, antipsychotics, and antiepileptics via the Anatomical Therapeutic and Chemical Classification (ATC) codes. For each medication group, we calculated the overall prevalence and prevalence for the three most used medications at the fifth ATC level. Sociodemographic factors influencing medication use during pregnancy were analyzed, and potential associations with congenital anomalies were investigated through logistic regression models based on generalized estimating equations.

Results

Overall, 828 016 live births pregnancies associated with 611 094 mothers were identified. We found that the use of antidepressants, antipsychotics, and antiepileptics was decreasing with the arrival of pregnancy. Mothers with a less favorable sociodemographic status were more likely to be exposed to these medications. Antiepileptics used in the first trimester were associated with an increased risk of congenital anomalies (aOR = 1.65, 95% CI 1.11–2.45) compared with unexposed women. The three most used antiepileptics were lamotrigine, valproate, and levetiracetam, among them, we found an association with congenital anomalies only for valproate (aOR = 3.92, 95% CI 2.30–6.67).

Conclusions

Psychotropic and antiepileptic drug use decreased during pregnancy. Pregnant women with a less favorable sociodemographic status were more likely to be exposed to psychotropics and antiepileptics during pregnancy. The elevated risk of congenital anomalies associated with antiepileptics use, particularly valproate, underscores the need for targeted interventions and increased awareness to improve maternal and fetal health outcomes.
The Characteristics Analysis of Hyaluronic Acid Modified By Cold Atmospheric Plasma and Its Performance in Hydrogel Preparation
Authors: Xu Tian‐ao , Wang Xiao‐Long , Li Lian , Luo Jun‐Sha , Ding Yun‐Han , Zhao Tong , Liu Ya‐Di , Sun Ying , Zhang Yuan‐Tao
Published: October 2024

Hyaluronic acid (HA) is extensively utilized in biomedical applications, and its functionality can be enhanced by introducing aldehyde groups (─CHO) through oxidation. In this study, cold atmospheric plasma (CAP) was used to treat aqueous HA solutions, resulting in the formation of plasma‐modified HA (PMHA) containing ─CHO groups. The free radicals generated from interactions between water molecules and CAP particles reacted with HA, leading to the oxidation of hydroxyl groups into ─CHO and the cleavage of glycosidic bonds, causing molecular depolymerization. The PMHA was then used to synthesize hydrogels in combination with carboxymethyl chitosan and ɛ‐polylysine. This study presents an effective approach for generating HA with aldehyde functionalities and offers insights into the interaction between CAP and polysaccharides.
TMT‐Based Quantitative Proteomic Profiling of Human Esophageal Cancer Cells Reveals the Potential Mechanism and Potential Therapeutic Targets Associated With Radioresistance
Authors: Gao Aidi , He Chao , Chen Hengrui , Liu Qianlin , Chen Yin , Sun Jianying , Wu Chuanfeng , Pan Ya , Rocha Sonia , Wang Mu , Zhou Jundong
Published: October 2024

Purpose

The recurrence of esophageal squamous cell carcinoma (ESCC) in radiation therapy treatment presents a complex challenge due to its resistance to radiation. However, the mechanism underlying the development of radioresistance in ESCC remains unclear. In this study, we aim to uncover the mechanisms underlying radioresistance in ESCC cells and identify potential targets for radiosensitization.

Methods

We established two radio‐resistant cell lines, TE‐1R and KYSE‐150R, from the parental ESCC cell lines TE‐1 and KYSE‐150 through fractionated irradiation. A TMT‐based quantitative proteomic profiling approach was applied to identify changes in protein expression patterns. Cell Counting Kit‐8, colony formation, γH2AX foci immunofluorescence and comet assays were utilized to validate our findings. The downstream effectors of the DNA repair pathway were confirmed using an HR/NHEJ reporter assay and Western blot analysis. Furthermore, we evaluated the expression of potential targets in ESCC tissues through immunohistochemistry combined with mass spectrometry.

Results

Over 2,000 proteins were quantitatively identified in the ESCC cell lysates. A comparison with radio‐sensitive cells revealed 61 up‐regulated and 14 down‐regulated proteins in the radio‐resistant cells. Additionally, radiation treatment induced 24 up‐regulated and 12 down‐regulated proteins in the radio‐sensitive ESCC cells. Among the differentially expressed proteins, S100 calcium binding protein A6 (S100A6), glutamine gamma‐glutamyltransferase 2 (TGM2), glycogen phosphorylase, brain form (PYGB), and Thymosin Beta 10 (TMSB10) were selected for further validation studies as they were found to be over‐expressed in the accumulated radio‐resistant ESCC cells and radio‐resistant cells. Importantly, high S100A6 expression showed a positive correlation with cancer recurrence in ESCC patients. Our results suggest that several key proteins, including S100A6, TGM2, and PYGB, play a role in the development of radioresistance in ESCC.

Conclusions

Our results revealed that several proteins including Protein S100‐A6 (S100A6), Protein‐glutamine gamma‐glutamyltransferase 2 (TGM2), Glycogen phosphorylase, brain form (PYGB) were involved in radio‐resistance development. These proteins could potentially serve as biomarkers for ESCC radio‐resistance and as therapeutic targets to treat radio‐resistant ESCC cells.
Determining selectivity of isocycloseram and afidopyropen and their compatibility with conservation biological control in Arizona cotton
Authors: Bordini Isadora , Naranjo Steven E. , Fournier Alfred , Ellsworth Peter C.
Published: October 2024

BACKGROUND

Selective tools, including selective insecticides and transgenic cotton, have been crucial in reducing insecticide usage within the integrated pest management (IPM) plan for Arizona cotton. To guide growers effectively, cotton field trials evaluated the effects of the novel insecticides, isocycloseram and afidopyropen against our primary pests, Bemisia argentifolii and Lygus hesperus, and their impacts on nontarget arthropods, including key predators: Collops spp., Orius tristicolor, Geocoris spp., Misumenops celer, Drapetis nr. divergens and Chrysoperla carnea s.l. Assessments involved over 27 arthropod taxa through community analyses, individual predator abundance, and biological control function via predator to prey ratios and a sentinel prey method. Comparisons were made with an untreated check, a proven fully selective insecticide (flonicamid) and acephate‐treated positive controls.

RESULTS

Overall, relative to the untreated check, afidopyropen showed no significant differences, whereas isocycloseram exhibited some negative impacts, primarily reducing M. celer and Geocoris spp. nymphs, yet it was less detrimental compared with the positive control, acephate, and it did not affect four of the six key predators and most nontarget arthropods.

CONCLUSION

Afidopyropen was classified as a fully selective insecticide and isocycloseram as a partially selective insecticide. Their fit for conservation biological control in Arizona cotton IPM and similar systems is discussed. © 2024 Society of Chemical Industry.
Tropospheric amplification of stratosphere–troposphere coupling
Authors: Baldwin Mark P. , Birner Thomas , Ayarzagüena Blanca
Published: October 2024

During northern winter the stratospheric polar vortex is highly variable — even breaking down completely during sudden stratospheric warmings. The strength of the stratospheric polar vortex is observed to be coupled to surface weather, primarily through swings in the phase of the Northern Annular Mode — which is nearly uuivalent to polar‐cap sea‐level pressure. Pressure changes (as a function of height) are largest at the surface, which is difficult to reconcile with the remote effects of stratospheric variability. This conundrum requires some mechanism(s) to amplify the polar sea‐level pressure anomalies. A simple, intuitive explanation has remained elusive. We use Japanese 55‐year Reanalysis (JRA‐55) reanalyses to investigate the reason that stratospheric variability causes large polar sea‐level pressure changes. The main result of this paper is that vertical movement of the polar tropopause is essential in understanding how surface pressure changes are generated. The strength of the polar vortex is strongly coupled to the height of the polar tropopause, resulting in stretching/compression of the polar tropospheric air column. This causes pressure changes that are largest at the surface. For example, the lowering of the polar tropopause during a sudden stratospheric warming leads to a compression and spin down of the tropospheric column and is therefore associated with higher polar sea‐level pressure. This mechanism can be compared to the textbook example of conservation of potential vorticity as an air column moves over a mountain range — except in this case the column depth changes because the stratosphere is changing the height of the tropopause. The observed vertical profile of pressure changes matches closely what would be expected from the stretching/compression mechanism. The higher polar sea‐level pressure associated with a sudden stratospheric warming is due mainly to mass moving into the polar cap within the troposphere, rather than rearranged mass in the stratosphere.
An artificial neural network approach for out‐of‐control stream identification in multiple stream processes
Authors: Lepore Antonio , Palumbo Biagio , Sposito Gianluca
Published: October 2024

A multiple stream process (MSP) is a process at a point in time that generates several streams of output with quality variables and specifications that are identical in all streams. Statistical process control (SPC) schemes for MSPs are designed to issue an out‐of‐control (OC) signal when a possible change occurs from the in‐control (IC) state of the process. However, the SPM literature for MSPs lacks contributions regarding post‐hoc identification of the stream or group of streams responsible for an OC signal. In this article, we propose an artificial neural network (NN) specifically trained for this purpose and, through a Monte Carlo simulation, show its superiority in correctly identifying OC streams, since an OC signal has been correctly issued. The research is motivated by the need for a post hoc diagnosis of the heating, ventilation, and air conditioning (HVAC) systems installed on modern train coaches, generating multiple streams of quality variables of interest. A case study in this area based on the HVAC data (openly available online at https://github.com/unina‐sfere/NN4OCMSP) illustrates the practical applicability of the proposed approach, which is implemented in the Python package NN4OCMSP and published on the PyPI software repository.
Device‐Independent Dimension Leakage Null Test on Qubits at Low Operational Cost
Authors: Rybotycki Tomasz , Białecki Tomasz , Batle Josep , Bednorz Adam
Published: October 2024

A null test of the two‐level space of a qubit is constructed, which is both device independent and needs a small number of different experiments. Its feasibility is demonstrated on IBM Quantum, with most qubits failing the test by more than ten standard deviations. The robustness of the test against common technical imperfections, like decoherence and phase shifts, and supposedly negligible leakage, indicates that the origin of deviations is beyond known effects.
Highly Efficient Catalysis of Pyridinium p‐Toluenesulfonate (PPTS): Two Facile One‐Pot Protocols for the Synthesis of 2,3‐Disubstituted Quinazolinone Scaffolds
Authors: Chiranjeevi Yakkanti , Rao Lakinani Vaikunta , Raghunadh Akula , Satyender Apuri
Published: October 2024

Two different one‐pot synthetic protocols have been developed for obtaining 2,3‐disubstituted quinazolin‐4(3H)‐ones using pyridinium p‐toluenesulfonate (PPTS) as catalyst. The two‐component reaction involves isatoic anhydride and N‐acetyl amine whereas the three‐component reaction use isatoic anhydride, aryl amine and β‐diketone in Toluene under classical heating at 80–100 °C to afford 2,3‐disubstituted quinazolin‐4(3H)‐ones in good yields. The two‐component reactions are compatible with various substituted aryl/alkyl amines.
Computational Evaluation of Bioactive Compounds in Vernonia Amygdalina as a Novel Therapeutics for Acute Myeloid Leukemia: Targeting the Hedgehog Pathway
Authors: Oluwatosin Maryam Adeyemo , Barakat Olamide Ishola , Salihaat Toyin Okunola , Gervacio‐Villarreal Edinson Alfonzo , Ropón‐Palacios Georcki , Busayo Olowosoke Christopher , Naeem Abdulsalam Zainab , Adebayo Abdulqohar , Bin Jardan Yousef A. , Metouekel Amira , Bourhia Mohammed , Mohammad Salamatullah Ahmad , Isiyaku Umar Haruna
Published: October 2024

The drug resistance challenges in acute myeloid leukemia have been linked the hedgehog (HH) signaling pathway activation by many studies. Furthermore, studies have shown that the components of the HH pathway, including 12‐pass transmembrane receptor Patched (PTCH), the 7‐pass transmembrane signal transduction protein Smoothened (SMO), and all three GLI transcription factors, are expressed in AML. Thus, pharmacological inhibition of SMO in the HH signaling in these cells has anti‐leukemic effects. However, the first SMO inhibitor specific to AML (Glasdegib) has been approved based on improved overall survival rates, but alternative approaches are still required. Thus we employed druglikeness screening, molecular docking, molecular dynamics simulation, non‐equilibrium free energy and in silico pharmacokinetics profiling on bioactive compounds from Vernonia amygdalina against SMO protein target. From 30 bioactive compounds in V. amygdalina, 13 had drug‐like potential, 5 had binding energy between −9.2 to −9.9 kcal/mol. Cryptolepine, neocryptolepine and isocryptolepine with the least BE showed good stability, dynamics over 300 ns of MD run and higher binding affinities via the Jarzynski's identity. Hence, these bioactive compounds may serve as potential drugs for the treatment of acute myeloid leukemia by targeting the SMO protein after wet lab experiments.
Unveiling Allium sativum Phytocompounds as New Antileptospiral Agents via a Structural‐Based Virtual Screening Approach
Authors: Verma Kanika , Gopikrishnan Mohanraj , Yadav Ankit , Razack Sirajunnisa Abdul , Gunasekaran Karthik , Bharti Praveen Kumar , Doss C George Priya
Published: October 2024

Leptospirosis, a disease of zoonotic origin, is transmitted to humans via the Leptospira bacteria, which infected rats and domestic animals carry. This disease is prevalent in certain regions of South India and North‐East India. As per the Leptospirosis Burden Epidemiology Group (WHO), there are approximately 873,000 reported cases and 48,600 deaths annually. Interestingly, we have identified specific targets that are vital to metabolic processes, lipid synthesis, the flagellar motor protein system, and bacterial chemotaxis. By developing new drugs that target these areas, we could significantly mitigate the risks associated with severe Leptospirosis. This study aims to create a new antileptospiral drug using data from the IMPPAT database. We performed virtual screening with Schrodinger, molecular dynamic simulation, and free energy investigation using GROMACS throughout 50 ns. The primary objective was to identify eight potential therapeutic targets in Leptospira for drug development. The screening process successfully identified promising drug candidates for the treatment of Leptospirosis, specifically IMPHY015116, IMPHY004388, IMPHY004619, IMPHY014919, IMPHY007598, and IMPHY001246. These phytochemical compounds exhibit higher binding energy than conventional drug molecules and show stability in dynamic environments. However, additional studies are required to validate their effect on disease progression and pathogenicity through in vitro studies.
Functionalization of Graphene Oxide with Guanidine: Synthesis, Characterization and Catalytic Potential in Aldol and Knoevenagel Condensation Reactions
Authors: Anjali  , Mishra Anupam , Pani Balaram , Awasthi Satish K.
Published: October 2024

Herein, we synthesized guanidine functionalized graphene oxide nanocomposites referred to GO‐GN NCs using hummer's method. GO‐GN NCs was characterized using Fourier‐Transform Infrared Spectroscopy, Powder X‐ray Diffraction, Thermogravimetric Analysis, Raman Spectroscopy, Field Emission Scanning Electron Microscopy, Transmission Electron Microscopy, Brunauer‐Emmett‐Teller (BET) surface area analysis to confirm successful formation of GO‐GN NCs catalysts. The catalytic performance for GO‐GN NCs was evaluated for Knoevenagel and Aldol condensation reaction in aqueous medium at ambient condition and result shows that it could be used as a highly efficient, stable, and durable catalyst. In addition, it has another feature such as easy workup procedure, large substrate tolerance, high reaction yield, good recyclability, and environmental friendliness.
Curcumin‐Loaded Co‐Axial Electrospun Chitosan/Polyvinyl Alcohol/Calcium Chloride Nanofibrous Membranes for Wound Healing Enhancement
Authors: Cao‐Luu Ngoc‐Hanh , Luong Huynh‐Vu‐Thanh , Nguyen Tuong‐Vy , Nguyen‐Thi Bich‐Thuyen , Pham Duy Toan , Pham Nhut‐Cuong , Ho Minh‐Hung
Published: October 2024

Nanofibrous membranes were developed by combining chitosan (CS), polyvinyl alcohol (PVA), and calcium chloride (CC) to incorporate curcumin (CCM) through a co‐axial electro‐spinning method to improve CCM bioavailability. The optimal parameters were PVA/CS ratio of 7:3 v/v, PVA/CCM ratio of 8:2 v/v, CC amount of 0.5 g, fiber collection distance of 15 cm, voltage value of 18 kV, and injection flow of 0.1 mL/h (both core and shell layer). The prepared PVA/CCM@CS/PVA/CC nanofiber showed smooth surfaces and uniform bead‐free morphology with core‐shell structure. The average fiber diameter was 301.55 ± 76.77 nm with a narrow distribution. Using the Korsmeyer‐Peppas kinetic release model, the nanofiber membrane effectively released ∼85% CCM at pH 7.4 over 96 h via Fickian diffusion transport mechanism. In vitro antibacterial tests demonstrated that the membrane was efficient against both Gram‐positive (Staphylococcus aureus) and Gram‐negative (Pseudomonas aeruginosa) bacteria. When compared to free CCM, the membrane improved cell survival due to its nontoxic and cytobiocompatible features. In vivo tests found that the membrane significantly improved healing in incised‐wound rats, reducing inflammation, fibroblast proliferation, and collagen deposition. These findings indicate that the novel PVA/CCM@CS/PVA/CC nanofiber membrane, which has numerous biological functions, could be a promising candidate for wound dressing therapeutic applications.
A DFT Study of Adsorption of Keto Alcohol Oil on a WO3 (001) Surface Modified with Silver Clusters of Specific Size
Authors: Rong Kaidong , Li Xu , Wang Qingji , Li Lin , Fang Yanxiong
Published: October 2024

The essential raw materials, cyclohexanol and cyclohexanone, are derived from the selective catalytic oxidation of cyclohexane. Due to their closely matched boiling points, the efficient separation among the components remains a significant challenge in industrial catalysis. In this work, we employed DFT calculations to explore the adsorption behavior of CyH, CyOH, and Cy═O, on both clean and Ag‐modified ɦ‐WO3 (001) surfaces. The calculation results reveal that Ag4 exhibits the highest stability on the ɦ‐WO3 (001) surface. The organic species adsorbed onto the Agn‐WO3 surfaces through distinct host‐guest interactions: CyH via CH···Ag, CyOH, and Cy═O via HO···Ag and C═O···Ag, respectively. The optimal separation efficacy of CyOH and Cy═O on the Ag2‐WO3 surface results in CyOH as the preferred product, while on the Ag4‐WO3 surface, Cy═O serves as the ultimate outcome. Our theoretical calculations provided in this study offer a valuable theoretical foundation for the separation of the KA oil mixture.
Spectroscopic and Computational Investigations of Azo‐Hydrazone Tautomeric Forms of Diethylamino Phenol‐Based Mono‐azo Molecules and Their In Vitro Biological Evaluations
Authors: Zahara Fiza Noor , Keshavayya J. , Krishnamurthy Chethan , Pasha K. M. Mussuvir , Shekharagouda Pampapathi
Published: October 2024

The present work illustrates the synthesis of some new mono‐azo dyes, which include different amines such as 2‐amino thiazole, 2‐amino‐5‐methyl‐1,3,4‐thiadiazole, and 2‐amino‐5‐methyl thiazole with 3‐diethylamino phenol as a common coupling component. The prepared azo moieties were structurally confirmed by spectroscopic techniques like NMR (1H and 13C), FT‐IR, UV –absorption, and emission properties, and HR‐MS spectrometry. Significant variations in the absorption and emission wavelengths of the azo dyes were shown by the solvatochromic behavior, which also provided an important insight into the formation of azo and hydrazone tautomeric forms. The density functional theory of the dyes was carried out to know the HOMO‐LUMO energy gaps, molecular electrostatic potential, and reduced density gradient. Further, they were screened for their in vitro antibacterial and antioxidant activities, and the results showed that the compounds exhibited excellent potentialities against various strains.
Review on Therapeutic Diversity of Oxazole Scaffold: An Update
Authors: Patel Dharti , Patel Krishi , Patel Swayamprakash , Patel Bhavesh , Patel Ashish
Published: October 2024

Oxazole, a five‐membered cyclic ring containing oxygen and nitrogen, displays diverse interactions and structural variations, enhancing its potential applications across various domains. Oxazole derivatives exhibit diverse pharmacological activities, including antidiabetic, anticonvulsant, anticancer, phosphodiesterase inhibition, antiprotozoal, and antibacterial effects, making them appealing to medicinal chemists. Their presence in naturally occurring pharmacologically active substances as well as synthetic medicines underscores their therapeutic potential. This review encompasses recent advancements in the biological activities of oxazole derivatives during the period of 2018–2023. The discussed activities include antitumor, central nervous system (CNS) modulation, antidiabetic, anti‐Alzheimer, antibacterial, and enzyme inhibitory effects. The review highlights the mechanisms of action of these compounds in various diseases, the most potent compounds along with their respective IC50/MIC (inhibitory concentration/minimum inhibitory concentration) values, and discusses the models utilized for quantifying their activity. Currently, there are eight FDA‐approved drugs bearing oxazole scaffolds available in the market. Analysis of the literature reveals that the antitumor activity of oxazole derivatives is particularly noteworthy among their various activities. The incorporation of phenyl, methoxyphenyl, or halogen‐substituted phenyl moieties significantly enhances therapeutic activities compared to reference drugs. The substitution flexibility at three positions of oxazole derivatives contributes to their spectrum of pharmacological activities.
Environmentally Benign and Expeditious Access to 4‐Aryl Methylene‐isoxazole‐5(4H)‐Ones Using Magnetically Separable Nanoparticles
Authors: Dhirbassi Anand V. , Tangade Akshay D. , Kauthale Sushama S. , Kótai László , Pasinszki Tibor , Pawar Rajendra P. , Tekale Sunil U.
Published: October 2024

An environmentally benign and expeditious protocol was developed for the one‐pot multicomponent synthesis of 4‐aryl‐3‐methylisoxazol‐5(4H)‐ones by the condensation of aldehyde, hydroxyl amine hydrochloride, and ethyl acetoacetate in 50% aq. ethanol at 50 °C. The reaction was catalyzed by magnetically separable carbon microspheres co‐decorated with nanosized iron sulfide and magnetite nanoparticles in 10 wt% amount. The FeS1‐x‐Fe3O4/C nanocatalyst was prepared from iron(III) sulfate loaded iminodiacetate group functionalized styrene‐divinylbenzene based ion exchanger by pyrolysis reaction performed at 600 °C for 4 h. The use of magnetically separable heterogeneous catalyst, aqueous ethanol, short reaction time (30 min), and nonchromatographic purification methods are the striking features of the developed protocol. The isolated yield of the condensation products varied between 81% and 96%. Furthermore, the protocol exhibits high functional group tolerance and includes the use of noncorrosive, nonhazardous reaction conditions affording the product in excellent yields and short reaction time.
A Novel Catalytic System of [O,O] Bidentate Titanium Complexes and Et2AlCl/Bu2Mg for the Production of Ultra‐High Molecular Weight Polyethylene
Authors: Wen Zhao , Zheng Cui , Wu Changjiang , Chen Jian , Qu Shuzhang , Li Xinwei , Wei Yiming , Li Qian , Wang Wei
Published: October 2024

A bidentate ligand, 2,3‐dihydro‐2,2‐dimethyl‐7‐benzofuranol (ddbfOH), is used to synthesize the titanium complexes, ddbfOTi(OiPr)3(1) and (ddbfO)2Ti(OiPr)2(2). Combined with diethylaluminium chloride (Et2AlCl) and di‐n‐butylmagnesium (Bu2Mg), complexes 1 and 2 exhibit super high activity towards ethylene polymerization, and giving the ultra‐high molecular weight polyethylene (UHMWPE). After rationally optimizing the experimental conditions, the highest polymerization activity is achieved in both 1/ and 2/Et2AlCl/Bu2Mg catalytic systems (213.6×106 g‐PE⋅mol‐Ti−1 h−1, 142.8×106 g‐PE⋅mol‐Ti−1 h−1). The highest molecular weight (Mv =1905×104) can be achieved under a low polymerization temperature (−30 °C) at the expense of activity (3000 g‐PE⋅mol‐Ti−1 h−1). Additionally, through the investigation of various polymerization conditions on the activity and molecular weight of the catalytic system, we have found that the ratio of the catalyst and cocatalyst has a more significant impact on both activity and molecular weight.
Microwave‐Assisted, Multicomponent Synthesis of Pyrazolo [3, 4‐b] Pyridines Under Green Conditions
Authors: Pachipulusu Shravya , Merugu Karuna Sree , Bhonsle Ramakrishna Rao , Surapaneni Sirisha , Kurnool Aravind , Kerru Nagaraju
Published: October 2024

Developing novel and environmentally friendly green methodologies are critical in synthetic organic chemistry. Here, we investigated the one‐pot, efficient green synthesis of pyrazolo[3,4‐b]pyridine derivatives via a multicomponent approach. The reactions were operated in an aqueous medium by using microwave irradiation and conventional protocols. The green protocol offered high yields of desired product in swift reaction time, and good tolerance under reaction conditions.
Prediction by DFT and Docking Calculations of a Series of Hypothetical 3d Transition Element Isostructural Complexes [M(hfac)2(TTF)2]: A Comparative Study
Authors: Zeroual Samira , Belhouchat Saliha , Bouchekioua Saad , Menacer Rafik , Khaoua Oussama , Benbellat Noura , Chermette Henry
Published: October 2024

The study aims to predict and compare the structural, electronic, conductivity, and biological properties of a series of 3d transition element complexes with those of the previously studied isostructural copper complex [Cu(hfac)2(TTF)2][PF6]2 (TTF: tetrathiafulvalene, hfac: hexafluoroacetylacetonate). Because transition metals hold open electronic shells, all possible spin states for all divalent compounds have to be considered in order to determine the most stable configurations. These configurations are those corresponding to the highest spin state (5 for Mn, 4 for Fe, 3 for Co, 2 for Ni, 1 for Cu, and 0 for Zn). However, the configurations with the smallest gap are Mn(3) and Co(1), suggesting that these are the most conductive complexes. A significant metal–ligand charge transfer is observed for both Mn and Co complexes. Antifungal (CYP121 (PDB: 2IJ7) and CYP51 (PDB: 1EA1)) and antibacterial (Escherichia coli (PDB: 1KZN)) properties of the compounds studied were evaluated by molecular docking; the results obtained reveal that the following complexes show significant activity: Zn(hfac)2(TTF)2] [PF6]2 (−8.9 kcal/mol), Ni(hfac)2(TTF)2] [PF6]2 (−7.8 kcal/mol), and Cu(hfac)2(TTF)2] [PF6]2 (−8.2 kcal/mol).
We go way back: Affiliation‐based hiring and young firm performance
Authors: Rocha Vera , Brymer Rhett Andrew
Published: October 2024

Research Summary

Founders often tap their prior employment or educational affiliations to facilitate employee mobilization and post‐hiring integration. But, how do these affiliation‐based hiring (ABH) tactics relate to venture performance? We theorize that ABH generally helps founders fulfill relational and resource goals, yet differently depending on the type and proximity of the affiliation they share with new hires. We leverage Danish employer–employee data and test our hypotheses with a sample of 8312 ventures launched across multiple industries and joined by 143,469 employees during 2001–2012. We observe higher profitability, sales levels, and survival rates among ventures that hire from founders' past affiliations, with some nuances. Young ventures perform better when hiring founders' former proximal employment ties in nascent stages and relatively distal education ties as these firms mature.

Managerial Summary

Founders often tap their prior professional affiliations—former workplaces and education institutions—to hire, but are there benefits or downsides associated with these affiliation‐based hiring (ABH) tactics? Using a large longitudinal sample of Danish ventures, founders, and hires across multiple industries, we study in depth how different ABH strategies relate to new ventures' profitability, sales, and survival. We generally observe better performance among ventures using ABH tactics, as these seemingly help firms access and retain higher quality employees. However, these relationships vary with the type and proximity of affiliations shared between founders and hires. Ventures perform better when hiring founders' proximal employment ties in the early stages but less so when hiring their schoolmates. Nonetheless, some of founders' education ties become valuable as their firms mature.