bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evaluation of Classical Least Squares Discriminant Analysis (CLS‐DA) as a Novel Supervised Pattern Recognition Technique
Authors: Zade Somaye Vali , Abdollahi Hamid 
Published: September 2024

ABSTRACTMultivariate calibration techniques and machine learning algorithms are inextricably linked within the realm of chemometrics and data analysis. Classical least squares (CLS) modeling, a fundamental multivariate regression approach, has traditionally been utilized for quantitative analysis tasks, establishing relationships between predictor variables (e.g., spectroscopic data) and response variables (e.g., chemical concentrations). However, a unique feature of CLS is its ability to handle scenarios with partial knowledge of the independent variable matrix, making it an intriguing candidate for qualitative pattern recognition and discriminant analysis applications. This study proposes a novel approach, Classical Least Squares Discriminant Analysis (CLS‐DA), which combines the principles of CLS modeling with discriminant analysis objectives. The performance of CLS‐DA is comprehensively evaluated using two real‐world datasets: chemical analysis of three wine cultivars and mid‐infrared spectroscopy of minced meat samples (pork, chicken, and turkey). The results are compared against the well‐established Partial Least Squares Discriminant Analysis (PLS‐DA) method, a widely adopted technique for classification tasks in chemometrics. For both sets of experimental data, CLS‐DA and PLS‐DA showed comparable efficiency. For the classification of three types of wine, the accuracy of the proposed method was 94.3%, while the accuracy of the reference method was 98.1%. For the classification of minced meat samples, the accuracies of CLS‐DA and PLS‐DA were 97.2% and 94%, respectively for all three groups. The findings demonstrate the potential of CLS‐DA as a straightforward and interpretable supervised pattern recognition technique, exhibiting comparable classification performance to PLS‐DA. The study highlights the advantages of CLS‐DA, including its ability to operate within the original data space and its flexibility in accommodating partial knowledge scenarios. The proposed CLS‐DA approach presents a promising alternative for discriminant analysis, offering new perspectives on the applications of classical least squares modeling in chemometrics.
Catalytic Selective Functionalization of Poly(organoborons)†
Authors: Zhao Jia‐Hui , Chen Ang , Zou Xi‐Zhang , Ji Chong‐Lei , Feng Huang‐Di , Gao De‐Wei 
Published: September 2024

Comprehensive SummaryOrganoborons are commonly used building blocks for rapidly increasing molecular complexity. Although significant progress has been made in the selective functionalization of mono‐organoborons, the site‐selective functionalization of poly(organoborons) has attracted substantial interest in organic synthesis, pharmaceuticals, and agrochemicals due to the presence of multiple potential reaction sites. This review discusses various activation modes of the target C–B bond, with diverse transformations being achieved in both a selective and efficient manner. Recent advances in the catalytic selective transformations of 1,n‐diboronates through ionic and radical pathways are highlighted. Furthermore, we summarize the existing challenges and future research directions in this field.
Key ScientistsIn 1993, Suzuki, Miyaura and coworkers developed a pioneering example of selective arylation towards cis‐1,2‐bis(boryl) alkenes, marking the inception of this field. The Morken group has made significant contributions to the asymmetric diboration of alkenes and realized elegant catalytic functionalization of these compounds since 2004. In 2016, Fernández and colleagues achieved the selective arylation of the internal C–B bond of tri(boronates). Since 2019, the Aggarwal group has developed efficient Giese‐type addition and selective arylation at the more substituted C–B bond of 1,2‐bis(boronic) esters through photoredox catalysis. The controllable regiodivergent alkynylation of 1,3‐bis(boronic) esters was developed by Gao and coworkers in 2023. Recently, Qin conducted elegant research on the programmable late‐stage functionalization of bridge‐substituted bicyclo[1.1.1]pentane (BCP) bis‐boronates. Since 2013, catalytic stereoselective transformations have been developed by several groups, including those led by Morken and Chen. This review summarizes the latest and most significant developments in this field since 1993.
Conformational Changes and Coordination Stability of Flexible Tripeptides During Ni(II)‐mediated Self‐assembly
Authors: Zhang Dapeng , Kishimoto Naoki , Miyake Ryosuke 
Published: September 2024

AbstractThe rational design of artificial supramolecular structures with specific properties and functions hinges the comprehensive understanding of the coordination and noncovalent interactions driving self‐assembly. Herein, the self‐assembly of supramolecular systems through octahedral coordination between Ni(II) ions and a flexible tripeptide was theoretically investigated using quantum chemical calculations. These calculations utilized the B3LYP functional with the polarizable continuum model. Our results indicate that tridentate sites have a greater propensity for coordination, and that the presence of chloride anions and conformational shifts enhance bidentate and monodentate coordination. Insights into the effect of counter anions on the stability of octahedral coordination and the prerequisites for self‐assembly were gained by determining the stable conformation and potential reaction pathways of the tripeptide before and after adding chloride anions through an efficient automated conformational search. The formation of intramolecular hydrogen bonding interactions during the conformational changes was also studied using model calculations. Possible processes for initial self‐assembly of tripeptide were proposed. This study enhances the fundamental understanding of the conformational behavior of building blocks during supramolecular formation and advance the potential for constructing future bioinspired complexes.
The Effect of Electrolyte pH and Impurities on the Stability of Electrolytic Bicarbonate Conversion
Authors: Burgers Iris , Jónasson Jón , Goetheer Earl , Kortlever Ruud 
Published: September 2024

AbstractElectrolytic bicarbonate conversion holds the promise to integrate carbon capture directly with electrochemical conversion. Most research has focused on improving the faradaic efficiencies of the system, however, the stability of the system has not been thoroughly addressed. Here, we find that the bulk electrolyte pH has a large effect on the selectivity, where a higher pH results in a lower selectivity. However, the bulk electrolyte pH has no effect on the stability of the system. A decrease in CO selectivity of 30 % was observed within the first three hours of operation in an optimized system with 3 M KHCO3 and gap between the membrane and electrode. Single‐pass electrolyte experiments at various constant pH values (8.5, 9.0, 9.5, and 10.0), show that only at a pH of 10 the CO selectivity was stable during three hours, reaching a faradaic efficiency toward CO of only 18 % as compared to an initial 55 % at pH 8.5. Trace metal impurities present in the electrolyte were found to be the cause of the decrease in stability as these deposit on the electrode surface. By complexing the trace metal ions with ethylenediaminetetraacetic acid (EDTA), the metal deposition was avoided and a stable CO selectivity was obtained.
Converting Waste Polyethylene Terephthalate to High Value Monomers by Synergistic Catalysts
Authors: Wu Junyan , Yang Fan , Shi Diandian , Miao Zhen , Wang Jue , Wang Dianyu , Zhang Yadong 
Published: September 2024

AbstractWaste plastics accumulation, such as commonly used polyethylene terephthalate (PET), has caused serious environmental pollution and resource squander. Glycolysis is a reliable closed‐loop PET recycling method, which limited by the high cost and complex catalysts preparation processes. Here we report a simple synergistic catalytic strategy by premixing zinc acetate and cheap alkalis in ethylene glycol, which could achieve complete glycolysis at 180 °C within 2 hours, and a bis(hydroxyethyl) terephthalate (BHET) yield of 86.4 %. This may be attributed to the free hydroxide ions not only enhancing the nucleophilicity of oxygen in ethylene glycol and making it easy to attack carbonyl groups, but also accelerating the swelling and dissolution of PET. Meanwhile, the in‐situ generated Zn‐glycolate and zinc oxide nanoparticles (ZnO NPs) activated the oxygen in the carbonyl group, making the carbon cations more electropositive. Further recycling experiments and techno‐economic analysis indicated that our synergistic strategy significantly reduced industrial costs and expected to achieve large‐scale industrial applications.
Multifunctional and Hierarchical Porous ZIF‐8: Amine and Thiol Tagged via Mixed Multivariate Ligand Strategies for Enhanced CO2 and Iodine Adsorption
Authors: Nguyen Que Thi , Lee Jun Young , Bae Yejin , Lee Yu‐Ri , Song Younghan , Kim Sang Hoon , Baek Kyung‐Youl , Na Jongbeom 
Published: September 2024

AbstractThis study demonstrated a simple and innovative way of using the direct de novo synthesis to fabricate the mesoporous structure and diverse functionality of ZIF‐8 for environmental cleanup and gas storage applications. By introducing different ligands, we have developed a version of ZIF‐8 that could better capture carbon dioxide (CO2) and iodine. The ZIF‐8 was successfully designed to have the hierarchical and mesoporous structure with the functional groups of amine and thiol groups by adjusting the pKa values (from 8 to 12) of ligand instead of the original ligand, 2‐methyl imidazole (Hmim, pKa~14.2). The modulation of ZIF‐8 particle size, porosity, and functional characteristics was achieved through varied ligands and their concentrations, streamlined into a single and room‐temperature synthesis condition. The resulting ZIF‐8 materials exhibit intricate hierarchical architectures and a high density of functional groups, significantly enhancing molecular diffusion and accessibility. Among the developed materials, ZIF‐8‐AS, featuring both amine and thiol groups, demonstrates the fastest adsorption kinetics and a twofold increase in iodine adsorption capacity (qm=1101.5 mg g−1) compared to ZIF‐8 (qm=514.3 mg g−1). Furthermore, the hierarchical mesoporosity of ZIF‐8‐A‐10.1 improves CO2 adsorption to 1.0 mmol g−1 at 298 K, which is 1.3 times higher than that of the microporous ZIF‐8.
Eight‐Month‐Old Infants Are Susceptible to the Auditory Continuity Illusion
Authors: Mugitani Ryoko , Kashino Makio 
Published: September 2024

ABSTRACTThe real world is full of noise and constantly overlapping sounds. However, our auditory system provides a solution to this, that is, the continuity illusion; when we hear a sound stream that is partially replaced by high‐level noise, we can restore missing sound information and “fill in” the information as if it were smooth and continuous even against a background of noise. In the present study, we tested the preferences for familiar and novel melodies of 8‐month‐old infants after a 2‐month memory retention interval following 1‐week exposure to a specific melody. A preference for familiarity was seen not only when the melody was presented intact but also when it was periodically replaced by high‐level noise, which elicits the continuity illusion in adults (Experiment 1). However, a trend toward preference for a novel melody was observed for stimuli periodically replaced by low‐level noise that did not satisfy the ecological constraints for the elicitation of the illusion (Experiment 2). For the first time, this study showed that infants as young as 8 months of age are susceptible to the auditory continuity illusion. The study also revealed that the infants could recognize the melody they heard 2 months previously.
Cellularity Defects Are Not Ubiquitous in the Brains of Fetuses With Down Syndrome
Authors: Emili Marco , Stagni Fiorenza , Bonasoni Maria Paola , Guidi Sandra , Bartesaghi Renata 
Published: September 2024

ABSTRACTDown syndrome (DS) is a genetic pathology characterized by various developmental defects. Unlike other clinical problems, intellectual disability is an invariant clinical trait of DS. Impairment of neurogenesis accompanied by brain hypotrophy is a typical neurodevelopmental phenotype of DS, suggesting that a reduction in the number of cells forming the brain may be a key determinant of intellectual disability. Previous evidence showed that fetuses with DS exhibit widespread hypocellularity in brain regions belonging to the temporal lobe memory systems, which may account for the typical explicit memory impairment that characterizes DS. In the current study, we have examined the basal ganglia, the insular cortex (INS), and the cingulate cortex (CCX) of fetuses with DS and age‐matched controls (18–22 weeks of gestation), to establish whether cellularity defects involve regions that are not primarily involved in explicit memory. We found that fetuses with DS exhibit a notable hypocellularity in the putamen (−30%) and globus pallidus (−35%). In contrast, no cellularity differences were found in the INS and CCX, indicating that hypocellularity is not ubiquitous in the DS brain. The hypocellularity found in the basal ganglia, which are critically implicated in the control of movement, suggests that such alterations may contribute to the motor abnormalities of DS. The normal cytoarchitecture of the INS and CCX suggests that the alterations exhibited by people with DS in functions in which these regions are involved are not attributable to neuron paucity.
Environmental DNA Metabarcoding Detects Predators at Higher Rates Than Electrofishing
Authors: Bonk Eric A. , Hanner Robert H. , Bartlett Adrienne J. , Tetreault Gerald R. 
Published: September 2024

ABSTRACTThere are numerous downsides and risks associated with electrofishing; hence, environmental DNA (eDNA) metabarcoding is becoming increasingly common in aquatic ecological studies. Generally, researchers agree that eDNA metabarcoding is more sensitive than electrofishing, and that eDNA metabarcoding is better at detecting rare species. As predatory species tend to be rarer than prey species, eDNA metabarcoding should hypothetically detect more predator species than electrofishing. Instead of supporting the notion that eDNA must replace electrofishing, or that eDNA and electrofishing must display the same results, the current study aims to establish the strengths and weaknesses of eDNA metabarcoding when compared to electrofishing. eDNA metabarcoding and electrofishing data were collected on three sampling dates at four experimental sites. A RV coefficient analysis confirmed that the eDNA metabarcoding data (RV = 0.395, p = 0.057) are statistically different from the electrofishing data. A paired Wilcoxon signed rank test revealed that eDNA data collection techniques detect more predatory species than electrofishing (p = 0.041). When the analysis was conducted for prey species a statistically significant difference did not occur (p = 0.661). Overall, the results of the study suggest that eDNA metabarcoding does not display the same results as electrofishing due to eDNA metabarcoding detecting predatory species at higher rates. The combined use of eDNA alongside electrofishing can help mitigate electrofishing's bias against predatory species, while electrofishing can address reliability concerns associated with eDNA. This collaborative approach ultimately enhances the accuracy of fish community assessments.
Delamination of Perovskite Solar Cells in Thermal Cycling and Outdoor Tests
Authors: Erdil Ulas , Khenkin Mark , Bernardes de Araujo Wander Max , Emery Quiterie , Lauermann Iver , Paraskeva Vasiliki , Norton Matthew , Vediappan Sudhakar , Kumar D. Kishore , Gupta Ritesh Kant , Visoly‐Fisher Iris , Hadjipanayi Maria , Georghiou George E. , Schlatmann Rutger , Abate Antonio , Katz Eugene A. , Ulbrich Carolin 
Published: September 2024

For the commercialization of perovskite solar cells (PSCs), detection of associated degradation mechanisms and mitigation of their effect is of paramount importance. The former requires outdoor and indoor stability tests to detect these mechanisms under real operation conditions and to accelerate them under controlled environments. Herein, the thermomechanical stability of encapsulated PSCs in outdoor tests at three locations coupled with indoor thermal cycling tests is investigated. Results show that encapsulant‐induced partial delamination can occur in outdoor and indoor tests, leading to disruption in device integrity and substantial loss in the cell active area and short‐circuit current. The findings suggest that delamination involves C60 and SnO2 layers as the mechanically weakest point in the device stack. To the best of our knowledge, this work is the first demonstration of delamination in encapsulated PSCs under real operation conditions. While partial delamination emerged on some of the cells exposed in Israel and Cyprus in just a few weeks, it did not occur in Germany over 2.5 years of outdoor exposure. This highlights the importance of multiclimate outdoor testing to validate the significance of failure modes observed through accelerated indoor testing.
Efficient and spectrally stable pure blue light‐emitting diodes enabled by phosphonate passivated CsPbBr3 nanoplatelets with conjugated polyelectrolyte‐based energy transfer layer
Authors: Park Jinu , Cho Hyunjin , Kim Joonyun , Huang Yu‐Ching , Kim Nakyung , Park Seoyeon , Kim Yunna , Lee Sukki , Kwon Jiyoung , Lee Doh C. , Shin Byungha 
Published: September 2024

AbstractLead halide perovskites exhibit a very wide color gamut due to their extremely narrow emission spectra, typically characterized by a full‐width at half‐maximum (FWHM) of less than 20 nm. Significant advancements have been made in developing highly efficient and stable green, red, and near‐infrared perovskite light‐emitting diodes (PeLEDs). However, achieving efficient and stable pure blue‐emitting PeLEDs remains a significant challenge. In this work, we successfully synthesized monoanionic octyl‐phosphonate capped CsPbBr3 nanoplatelets (OPA‐NPLs) using a combination of octyl‐phosphonic acid and oleylamine at room temperature, diverging from common approaches that necessitate complex high‐temperature methods, such as hot injection, to accommodate short‐chain ligands. The OPA‐NPLs exhibit pure blue photoluminescence at 462 nm with a FWHM of 14 nm. Compared with CsPbBr3 nanoplatelets synthesized using oleic acid, OPA‐NPLs demonstrate significantly improved thermal stability and higher photoluminescence quantum yield (PLQY) of 90%. Additionally, we introduced Poly[(9,9‐bis(3′‐((N,N‐dimethyl)‐N‐ethylammonium)‐propyl)‐2,7‐fluorene)‐alt‐2,7‐(9,9‐dioctylfluorene)]dibromide (PFN‐Br), a conjugated polyelectrolyte material, as a hole transport layer. This facilitated energy transfer between PFN‐Br and the CsPbBr3 nanoplatelets. The resulting device demonstrated an electroluminescence peak at 462 nm, an extremely narrow FWHM of 14 nm, and a maximum external quantum efficiency (EQE) of 4%. Notably, the device maintained pure blue emission without spectral peak shift even during degradation caused by excess joule heating.image
Peripartum seizures in women with epilepsy and multidisciplinary considerations as to how they can be prevented
Authors: Nana Melanie , Nanda Surabhi , Nightingale Jennifer , Butchers Maryann , Banerjee Anita , Clarke Sonji , Williamson Catherine , Stern William , Nelson‐Piercy Catherine 
Published: September 2024

AbstractObjectiveSeizures during labor are reported in 3.5% of women with epilepsy (WWE) and can result in both maternal and fetal morbidity. In response to an anecdotal increase in WWE developing seizures in labor or peripartum (up to 24 h post‐partum), a review of patients managed in our service was undertaken to define the incidence of peripartum seizures and determine learning points.MethodsA retrospective review of all cases of WWE having peripartum seizures from 2017 to 2022 in our institution was undertaken. Each case was reviewed by the multidisciplinary team (MDT) and common themes identified.ResultsIn total, 106 WWE received pregnancy care in the study period, of whom 8/106 (7.5%) had a seizure in the peripartum period. The MDT‐agreed learning points included importance of pre‐pregnancy counseling, prompt up‐titration of antiepileptic drugs where indicated and recommendations for the management in the peripartum period.SignificanceWe concluded that the peripartum period remains a high‐risk time for seizures in WWE. There is little evidence to support guidelines for the management of WWE in the peripartum period. In the absence of this evidence, sharing experience may help those managing such women to improve care and reduce risk during this vulnerable time.
Effect of superheat degree on the performance of an organic Rankine cycle system that utilizes a wet working fluid
Authors: Hsieh Jui‐C. , Hsieh Yi‐C. , Chen Yen‐H. 
Published: September 2024

AbstractLimited experimental research has been conducted on organic Rankine cycle (ORC) systems that use wet working fluids. Therefore, the present study examined how the performance of an ORC system that uses a wet working fluid (R134a) was affected by the superheat degree ratio (SDR) under various scroll rotation speeds. The SDR is the dimensionless ratio between superheat degree and evaporation temperature at a given heat source temperature. Experimental results indicated that at scroll rotation speeds of 900, 1350, and 1800 rpm, the maximum output power of the aforementioned system was 1103, 1464, and 1537 W, respectively, with SDRs of 0.49, 0.49, and 0.54, respectively. The maximum net efficiencies at these speeds were 5.87%, 5.91%, and 5.32%, respectively, which occurred at SDRs of 0.61, 0.49, and 0.48, respectively. This level of system performance was attributable to the high enthalpy at the expander inlet and the high mass flow rate at the high evaporation pressure under an SDR of approximately 0.5. Although increasing the SDR did not enhance the scroll expander's isentropic efficiency, this efficiency decreased considerably when the SDR fell below 0.2. These findings emphasize the importance of optimizing the SDR of ORC systems to improve their performance.