bluuebunny/crossref_metadata_2025_split huggingface dataset:
Handling considerations for the mass spectrometry of reactive organometallic compounds
Authors: Joshi Anuj , Killeen Charles , Thiessen Tanner , Zijlstra Harmen S. , McIndoe J. Scott 
Published: December 2021

AbstractMass spectrometry is a powerful tool in disparate areas of chemistry, but its characteristic strength of sensitivity can be an Achilles heel when studying highly reactive organometallic compounds. A quantity of material suitable for mass spectrometric analysis often represents a tiny grain or a very dilute solution, and both are highly susceptible to decomposition due to ambient oxygen or moisture. This complexity can be frustrating to chemists and analysts alike: the former being unable to get spectra free of decomposition products and the latter often being poorly equipped to handle reactive samples. Fortunately, many creative solutions to such problems have been developed. This review summarizes some key methods for handling reactive samples in conjunction with the various ionization methods most frequently employed for their analysis.
Profiles of attribution for work–family conflict episodes and their relation to negative emotions
Authors: Shockley Kristen M. , Gabriel Allison S. , Yuan Zhenyu 
Published: December 2021

SummaryMany employees commonly deal with situations where their work and family lives are in conflict. Yet, scholarly understanding of how these episodic experiences influence employees' cognitions (i.e., attributions) and emotions is still limited. Further, the emergent line of work–family research on attributions tends to adopt a variable‐centric approach by investigating the effects of attributional dimensions in isolation, thus precluding a holistic view of how individuals form profiles of attributions in response to work–family conflict episodes. To advance the work–family literature, we employed an experience sampling design across 12 days to investigate profiles of attributions and the resultant discrete negative emotions (e.g., guilt, shame, regret, anger, frustration, and resentment) associated with work–family conflict in full‐time employees with children. Multilevel latent profile analysis (MLPA) results revealed meaningfully different profiles of attributions that tended to occur in reaction to conflicts between work and family, with these profiles differing based upon direction of the conflict episode (i.e., work‐interfering‐with‐family [WIF] vs. family‐interfering‐with‐work [FIW]). Further, these attributional profiles, especially those associated with FIW episodes, differentially related to distinct negative emotions. Overall, our findings contribute to a nuanced understanding of profiles of attributions following work–family conflict episodes, with critical implications for affective well‐being.
Systematic review and meta‐analysis of the effectiveness of continuous vs intermittent enteral nutrition in critically ill adults
Authors: Thong Debbie , Halim Zakiah , Chia Joel , Chua Fionn , Wong Alvin 
Published: December 2021

AbstractBackgroundContinuous enteral nutrition (CEN) remains standard practice in intensive care units (ICUs) worldwide. Intermittent enteral nutrition (IEN) may be a suitable alternative method. This meta‐analysis aims to investigate the safety, tolerance, and effectiveness of IEN compared with that of CEN in critically ill adults in the ICU.MethodsMEDLINE, CINAHL, Scopus, Embase, and Google Scholar were searched for studies published up until April 30, 2020, along with manual searches in bibliographies. Eligible studies were trials that compared CEN with IEN feeding in the ICU and reported on at least one of the relevant outcomes (nutrition intake, gastric residual volume [GRV], aspiration pneumonia, vomiting, diarrhea, abdominal distension, and glycemic variability). Secondary outcomes were ICU length of stay (LOS) and mortality. The Cochrane risk‐of‐bias tool for randomized trials was used to assess methodological quality.ResultsTen studies with 664 participants were included in the meta‐analysis. Most studies had an overall “high” risk of bias. Incidence of vomiting was significantly higher in CEN than in IEN groups (risk ratio, 2.76; 95% CI, 1.23–6.23). There were no significant differences between CEN and IEN groups for nutrition intake, GRV, incidence of aspiration pneumonia, diarrhea, abdominal distension, ICU LOS, and mortality. Definition and reporting of outcome measures were not standardized across studies; hence, this heterogeneity limits the generalizability of results.ConclusionOverall, the safety, tolerance, and effectiveness of CEN and IEN were found to be comparable. Future studies should explore monitoring larger sample sizes to determine best feeding practices in the ICU.
Planting trees in saline soil using ridge cultivation with drip irrigation in an arid region of China
Authors: Zhu Wendong , Li Xiaobin , Dong Shide , Kang Yaohu , Cui Guangxu , Miao Junxia , Li Erzhen 
Published: December 2021

AbstractLand degradation due to soil salinization is a widespread problem in arid and semiarid areas. In the Hetao Irrigation District in the upper reaches of the Yellow River in China, nearly one‐third of the land is salinized. To improve the environment in these salt‐affected regions, we conducted a field experiment in the Hetao Irrigation District from 2018 to 2020 that involved planting poplar and willow trees in saline soil using ridge cultivation with drip irrigation. After 3 years of water–salt regulation by drip irrigation, soil salinity at 0–40 and 0–120 cm with initial values of 12.22 and 8.27 dS m−1 was reduced by 85.19% and 68.56%, respectively. The survival rates of the seedlings were 99.3% (poplar) and 99.4% (willow) in the first year, and 90.6% (poplar) and 95.8% (willow) in the third year. Moreover, drip irrigation used 42.19% less water for salt leaching than other common methods. In addition, understory vegetation gradually established, and its species, coverage, and density increased year by year. A plant community structure gradually developed that comprised Poaceae and Asteraceae. In general, we found that ridge cultivation with drip irrigation led to an improved the soil environment which affected the development of the ecosystem shifting it in a stable, healthy, and sustainable direction. Taken together, our results indicate that ridge cultivation with drip irrigation can decrease soil salinity and produce ecological benefits.
Chemical Reactivity Prediction: Current Methods and Different Application Areas
Authors: Ertl Peter , Gerebtzoff Grégori , Lewis Richard , Muenkler Hagen , Schneider Nadine , Sirockin Finton , Stiefl Nikolaus , Tosco Paolo 
Published: December 2021

AbstractThe ability to predict chemical reactivity of a molecule is highly desirable in drug discovery, both ex vivo (synthetic route planning, formulation, stability) and in vivo: metabolic reactions determine pharmacodynamics, pharmacokinetics and potential toxic effects, and early assessment of liabilities is vital to reduce attrition rates in later stages of development. Quantum mechanics offer a precise description of the interactions between electrons and orbitals in the breaking and forming of new bonds. Modern algorithms and faster computers have allowed the study of more complex systems in a punctual and accurate fashion, and answers for chemical questions around stability and reactivity can now be provided. Through machine learning, predictive models can be built out of descriptors derived from quantum mechanics and cheminformatics, even in the absence of experimental data to train on. In this article, current progress on computational reactivity prediction is reviewed: applications to problems in drug design, such as modelling of metabolism and covalent inhibition, are highlighted and unmet challenges are posed.
Performance optimization of shape memory epoxy polymers based on machine learning
Authors: Liu Bei , Jin Kai , Tao Jie , Wang Hao , He Dan , Li Huaguan 
Published: December 2021

AbstractIn this study, we proposed a machine learning (ML) method to optimize the comprehensive performance of shape memory epoxy polymers (SMEPs) based on experimental data as samples. Firstly, a series of SMEPs specimens were prepared, and their properties were evaluated respectively by testing four indexes including the glass transition temperature (Tg), bending strength, strain fixation rate (Rf), and strain recovery rate (Rr). Subsequently, ML used these experimental data as samples for feature learning to investigate the influence of each component on these properties. The results indicated that methyltetrahydrophthalic anhydride was more favorable toTgand bending strength than methylhexahydrophthalic anhydride (MHHPA) as a curing agent. However, a certain amount of MHHPA must be included in the system to guarantee a higherRfandRr. Moreover, the right amount of bisphenol A cyanate ester in the system improved the comprehensive properties of SMEPs, especially the shape memory effect. Finally, a SMEPs system with superior properties was acquired through the optimization of four indexes ofTg, bending strength,RfandRr. Therefore, this study shows that ML methods can also be used to investigate SMEPs that require more specific excellent performance.
Effect of stacking sequence and metal volume fraction on the ballistic impact behaviors of ARALL fiber‐metal laminates: An experimental study
Authors: Kosedag Ertan , Aydin Murat , Ekici Recep 
Published: December 2021

AbstractThanks to their superior mechanical properties, polymer matrix composites have gained considerable importance. In order to improve the impact resistance of polymer matrix composite materials, a new hybrid material known as fiber metal laminate (FML) has been developed. The aim of this study was to reveal the effect of stacking sequence (SS), metal volume fraction (MVF), and number of layers on ballistic resistance in fiber metal laminates (FMLs). Four types of FMLs in different sequences and MVF (25% and 50%) were produced with hot press and vacuum. Ballistic tests were carried out with a single stage gas gun system. The absorbed energy was calculated from the energy difference that occurred by taking into account the FMLs entry and exit velocity of the projectile and the projectile mass. Damage types were examined after ballistic testing. It was determined that the stacking sequence and MVF significantly affect the impact resistance of FMLs. It was determined that the metal layer, which first encounters the projectile, compared to the polymer matrix composite, is more effective on the impact resistance of FMLs, and the impact resistance increased with the increase of MVF. In addition, the increase in the number of layers, if the top layers remain the same, adversely affected the impact resistance. It was observed that the first layer that encounters the projectile and the amount of MVF have a significant effect on the ballistic impact strength. As the amount of MVF increases, the ballistic impact resistance increases.
Spray drift potential of dicamba plus S‐metolachlor formulations
Authors: Canella Vieira Bruno , Sousa Alves Guilherme , Vukoja Barbara , Velho Vinicius , Zaric Milos , Houston Trenton W , Fritz Bradley K , Kruger Greg R 
Published: December 2021

AbstractBACKGROUNDEarly‐postemergence herbicide applications in the USA often include residual herbicides such as S‐metolachlor to suppress late late‐emerging Amaranthus spp. Although this practice benefits weed control, herbicide tankmixes can influence spray droplet size and drift potential during applications. The addition of S‐metolachlor products to dicamba spray solutions generally decreases spray droplet size and increases spray drift potential. Advances in formulation technology fostered the development of products with reduced spray drift potential, especially for herbicide premixes containing multiple active ingredients. The objective of this study was to compare the drift potential of a novel dicamba plus S‐metolachlor premix formulation (capsule suspension) against a tankmix containing dicamba (soluble liquid) and S‐metolachlor (emulsifiable concentrate) using different venturi nozzles.RESULTSThe MUG nozzle had greater DV0.5 (1128.6 μm) compared to the ULDM (930.3 μm), TDXL‐D (872.9 μm), and TTI nozzles (854.8 μm). The premix formulation had greater DV0.5 (971.0 μm) compared to the tankmix (922.3 μm). Nozzle influenced spray drift deposition (P < 0.0001) and soybean biomass reduction (P = 0.0465). Herbicide formulation influenced spray drift deposition (P < 0.0001), and biomass reduction of soybean (P < 0.0001) and cotton (P = 0.0479). The novel capsule suspension formulation (premix) of dicamba plus S‐metolachlor had reduced area under the drift curve (AUDC) (577.6) compared to the tankmix (913.7). Applications using the MUG nozzle reduced AUDC (459.9) compared to the other venturi nozzles (ranging from 677.4 to 1141.7).CONCLUSIONStudy results evidence that advances in pesticide formulation can improve pesticide drift mitigation. © 2021 Society of Chemical Industry.
Tectorigenin protects against unilateral ureteral obstruction by inhibiting Smad3‐mediated ferroptosis and fibrosis
Authors: Li Jianchun , Yang Jieke , Zhu Bingwen , Fan Junming , Hu Qiongdan , Wang Li 
Published: December 2021

AbstractRenal tubular epithelial cell (TEC) injury and fibrosis are the key factors of the pathogenesis of chronic kidney disease. Here, we reported that tectorigenin is effectively protected against obstructive nephropathy established by unilateral ureteral obstruction (UUO). In vivo, tectorigenin administration significantly alleviated the deteriorations of renal functions including blood urea nitrogen and creatinine. Meanwhile, results from the histology suggested that renal injury characterized by tubular cell damage and fibrosis lesions of kidneys in UUO group were markedly attenuated following tectorigenin treatment. Mechanistically, we found that tectorigenin treatment greatly inhibited Smad3 phosphorylation, and the transcription and protein level of Nox4, a newly identified direct downstream molecule of Smad3 and a modulator of ferroptosis, while it indirectly restored the expression of glutathione peroxidase 4, a negative regulator of ferroptosis. Consistent with in vivo studies, treatment with tectorigenin also suppressed the ferroptosis induced by erastin/RSL3 and fibrosis stimulated by transforming growth factor β1 (TGF‐β1) in primary renal TECs. What is more, treatment with ferroptosis inhibitor, ferrostatin‐1, also impeded TGF‐β1 stimulated the profibrotic effects in TECs, indicating that tectorigenin may relieve fibrosis by inhibiting ferroptosis in TECs. In addition, tectorigenin treatment exhibited a similar tendency, which inhibited Smad3 activation, and the docking analysis revealed that tectorigenin docked well into the Smad3 binding cavity with strong binding affinity (−7.9 kcal/mol). Thus, this study deciphers the protective effect of tectorigenin against obstructive nephropathy through inhibiting Smad3‐mediated ferroptosis and fibrosis.
DACA: Distributed adaptive grid decision graph based clustering algorithm
Authors: He Jing , Zhou Jun , Wang Haoyu , Cai Li 
Published: December 2021

AbstractClustering algorithms play a very important role in machine learning. With the development of big‐data artificial intelligence, distributed parallel algorithms have become an important research field. To reduce the computational complexity and running time of large‐scale datasets in the clustering process, this study proposes a distributed clustering algorithm DACA (distributed adaptive grid decision graph based clustering algorithm). In a distributed environment, DACA uses relative entropy to adaptively mesh the data to form an obvious sparse grid and dense grid. Then, the decision graph is used to determine the cluster center mesh object. Finally, the KD‐tree is used to accelerate the determination of the cluster center of sparse points to complete clustering. The algorithm is implemented using the popular Apache Spark computing framework, compared with other distributed clustering algorithms, DACA can adaptively divide the grid according to the data distribution to obtain better clustering effect. At the same time, KD tree algorithm is used to speed up the decision‐making of clustering center. Numerous experiments show that the DACA algorithm has excellent performance and accuracy on six standard datasets and real GPS trajectory datasets.
Dispersive liquid–liquid microextraction based on solidification of floating organic drop: Determination of nonsteroidal anti‐inflammatory drugs in water
Authors: Siouri Faady , Abujaber Feras , Mubarak Asem , Al‐Rimawi Fuad 
Published: December 2021

AbstractDispersive liquid–liquid microextraction based on solidification of floating organic drop method is a highly efficient method optimized for the first time in the determination of trace levels of ibuprofen, naproxen, diclofenac, and ketoprofen in water samples. Several important parameters affecting the dispersive liquid–liquid microextraction based on solidification of floating organic drop (extraction solvent, ionic strength, pH, dispersion solvent, vortex, and centrifugation times) were studied and optimized using a univariate optimization strategy. High‐performance liquid chromatography coupled with a photo‐diode array detector was used after the sample preparation. Limits of detection and quantification were in the range of 0.15–0.32 and 0.48–0.98 μg/L, respectively. Moreover, the linear dynamic range was up to 1000 μg/L and determination coefficient was higher than 0.9949. Recoveries in all water samples at two spiking levels (20 and 50 μg/L) were between 80.5 and 102.8% for all the pharmaceuticals. The intra‐ and interday (n = 5) precision were below 9.4%. Using dispersive liquid–liquid microextraction based on solidification of floating organic drop as a method for the extraction of pharmaceuticals from the aquatic environment is simple, rapid, environmentally friendly, and opens a new door for applications in this field where preconcentration is almost always required.
Mapping of partial resistance to Phytophthora sojae in soybean PIs using whole‐genome sequencing reveals a major QTL
Authors: de Ronne Maxime , Santhanam Parthasarathy , Cinget Benjamin , Labbé Caroline , Lebreton Amandine , Ye Heng , Vuong Tri D. , Hu Haifei , Valliyodan Babu , Edwards David , Nguyen Henry T. , Belzile François , Bélanger Richard 
Published: December 2021

AbstractIn the last decade, more than 70 quantitative trait loci (QTL) related to soybean [Glycine max (L.) Merr.] partial resistance (PR) against Phytophthora sojae have been identified by genome‐wide association studies (GWAS). However, most of them have either a minor effect on the resistance level or are specific to a single phenotypic variable or one isolate, thereby limiting their use in breeding programs. In this study, we have used an analytical approach combining (a) the phenotypic characterization of a diverse panel of 357 soybean accessions for resistance to P. sojae captured through a single variable, corrected dry weight; (b) a new hydroponic assay allowing the inoculation of a combination of P. sojae isolates covering the spectrum of commercially relevant Rps genes; and (c) exhaustive genotyping through whole‐genome resequencing (WGS). This led to the identification of a novel P. sojae resistance QTL with a relatively major effect compared with the previously reported QTL. The QTL interval, spanning ∼500 kb on chromosome (Chr) 15, does not colocalize with previously reported QTL for P. sojae resistance. Plants carrying the favorable allele at this QTL were 60% more resistant. Eight genes were found to reside in the linkage disequilibrium (LD) block containing the peak single‐nucleotide polymorphism (SNP) including Glyma.15G217100, which encodes a major latex protein (MLP)‐like protein, with a functional annotation related to pathogen resistance. Expression analysis of Glyma.15G217100 indicated that it was nearly eight times more highly expressed in a group of plant introductions (PIs) carrying the resistant (R) allele compared with those carrying the susceptible (S) allele within a short period after inoculation. These results offer new and valuable options to develop improved soybean cultivars with broad resistance to P. sojae through marker‐assisted selection.
Impacts of aluminum‐ and iron‐based coagulants on municipal sludge anaerobic digestibility, dewaterability, and odor emission
Authors: Luo Hao , Sun Yuepeng , Taylor Malcolm , Nguyen Caroline , Strawn Mary , Broderick Tom , Wang Zhi‐Wu 
Published: December 2021

AbstractAlthough aluminum‐ and iron‐based chemicals have been broadly used as the two most common types of coagulants for wastewater treatment, their impacts on the performance of downstream sludge management can be quite different and have not been well understood. This work reviewed and analyzed their similarities and differences in the context of the anaerobic digestion performance, dewaterability of digested sludge, and odor emission from dewatered biosolids. In short, iron‐based coagulants tend to show less negative impact than aluminum‐based coagulants. This can be attributed to the reduction of ferric to ferrous ions in the course of anaerobic digestion, which leads to a suite of changes in protein bioavailability, alkalinity and hydrogen sulfide levels, and in turn the sludge dewaterability and odor potential. Whether these observations still hold true in the context of thermally hydrolyzed sludge management remains to be studied.Practitioner Points
The impacts of aluminum‐/iron‐based coagulant addition on municipal sludge anaerobic digestibility, dewaterability, and odor emission are reviewed.
Iron‐based coagulants show less negative impact on the sludge digestibility than aluminum‐based coagulants.
Conclusions may aid practitioners in selecting coagulants in practice and better understanding the mechanisms behind the phenomena.
Squashed black holes at large D
Authors: Suzuki Ryotaku , Tomizawa Shinya 
Published: December 2021

Abstract
Using the large D effective theory approach, we construct a static solution of non-extremal and squashed black holes with/without an electric charge, which describes a spherical black hole in a Kaluza-Klein spacetime with a compactified dimension. The asymptotic background with a compactified dimension and near-horizon geometry are analytically solved by the 1/D expansion. Particularly, our work demonstrates that the large D limit can be applied to solve the non-trivial background with a compactified direction, which leads to a first-order flow equation. Moreover, we show that the extremal limit consistently reproduces the known extremal result.
One-loop multicollinear limits from 2-point amplitudes on self-dual backgrounds
Authors: Adamo Tim , Ilderton Anton , MacLeod Alexander J. 
Published: December 2021

Abstract
For scattering amplitudes in strong background fields, it is — at least in principle — possible to perturbatively expand the background to obtain higher-point vacuum amplitudes. In the case of self-dual plane wave backgrounds we consider this expansion for two-point, one-loop amplitudes in pure Yang-Mills, QED and QCD. This enables us to obtain multicollinear limits of 1-loop vacuum amplitudes; the resulting helicity configurations are surprisingly restricted, with only the all-plus helicity amplitude surviving. These results are shown to be consistent with well-known vacuum amplitudes. We also show that for both abelian and non-abelian supersymmetric gauge theories, there is no helicity flip (and hence no vacuum birefringence) on any plane wave background, generalising a result previously known in the Euler-Heisenberg limit of super-QED.