bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and Structure Diversity of Half‐Sandwich Rare Earth Dialkynyl Complexes
Authors: Xiong Gang , Tardif Olivier , Nishiura Masayoshi , Bingtao Guan , Hou Zhaomin 
Published: November 2021

AbstractHalf‐sandwich rare‐earth dialkynyl complexes are of much interest in both structure and reactivity but have remained much underexplored to date. Here we report the synthesis and transformation of a new family of half‐sandwich dialkynyl complexes bearing the C5Me4SiMe3 ligand, which exhibited diverse structural features depending on metal ion size, alkyne substituent and with or without THF coordination. The acid‐base reactions between half‐sandwich rare earth dialkyl complexes (C5Me4SiMe3)Ln(CH2SiMe3)2(THF) (Ln=Sc, Y, Lu) and two equivalents of terminal alkynes such as phenylacetylene and trimethylsilylacetylene in THF generally gave the corresponding THF‐coordinated monomeric rare earth dialkynyl complexes, which upon recrystallization from toluene yielded further aggregated alkynyl complexes with partial or full dissociation of the THF ligands. In the case of phenylacetylene, trimeric yttrium and lutetium hexaalkynyl complexes were formed, in which each pair of the metal atoms was bridged by two alkynyl ligands in solid state but the alkynyl ligands underwent rapid site exchange in toluene solution. In the case of trimethylsilylacetylene with yttrium and lutetium, dimeric tetraalkynyl complexes bearing two terminal and two bridging alkynyl ligands were obtained from toluene. In contrast, recrystallization of the scandium trimethylsilylacetylide complex from toluene induced alkynyl coupling and yielded dimeric scandium complex with one butatrienediyl and two alkynyl bridging ligands. Upon dissolution in THF, all the aggregated alkynyl/butatrienediyl complexes were rapidly reconverted to the monomeric dialkynyl complexes as a result of THF coordination to the rare earth metal atoms.
Emerging Trends in Chiral Inorganic Nanostructures
Authors: Lu Jun , Xue Yao , Kotov Nicholas A. 
Published: November 2021

AbstractThe transfer of structural mirror asymmetry from chiral molecules to the inorganic phase at solid‐liquid interfaces enabled rapid development of biomimetic chiral nanoparticles. They can be synthesized and assembled following a variety of chemical methods resulting in the broad family of chiral inorganic nanostructures (CNs). Their chemistry attracted large attention due to marked enhancement of circular dichroism and polarization rotation compared to organic molecules and particles, which opened application prospects in sensing, imaging, catalysis, nonlinear optics, electronics, and medicine. New physical, chemical and biological effects involving CNs such as giant optical activity, mechanical force‐assisted modulation of optical activity, photon‐to‐particle chirality transfer and suppression of amyloid toxicity have been observed. Marked strides toward enhancement of optical asymmetry (g‐factor), engineering dynamic chirality in nanostructures, and spectral range of optical activity of chiral inorganic nanostructures from the ultraviolet to terahertz regions have also been made. Here, we summarize these and other current trends in the research of chiral inorganic nanomaterials and offer our perspective how the fundamental and translational research in this area is likely to develop in the next two decades.
Synthesis and antibacterial activity of novel 1,4‐pentadien‐3‐one derivatives bearing a benzothiazole moiety
Authors: Wang Yihui , Zhou Ran , Sun Nan , He Ming , Wu Yongjun , Xue Wei 
Published: November 2021

AbstractIn search of novel and efficient pesticides to combat increasingly resistant plant bacteria, in this work, 17 novel benzothiazole decorated penta‐1,4‐diene‐3‐one derivatives were designed and synthesized, the structures of all new compounds were systematically characterized via 1H‐NMR, 13C‐NMR, and HRMS. The results of the bioactivity study indicated that some compounds presented efficient antibacterial activity against Xanthomonas oryzae pv. Oryzae (Xoo) and Xanthomonas axonopodis pv. Citri (Xac). Among them, compounds 3i and 3q exhibited the lowest EC50 values of 11.9 and 28.5 μg ml−1 toward Xoo and Xac, respectively, both of them did better than those of thiodiazole copper (109.3 and 87.6 μg ml−1, respectively) and bismerthiazol (73.5 and 55.4 μg ml−1, respectively). Furthermore, SEM images further validated that the target compound 3i could distinctly make cell membrane destruction of Xoo.
Iterative mollifier‐based despiking of the single‐scan Raman spectra
Authors: Korepanov Vitaly 
Published: November 2021

AbstractRemoving cosmic spikes from experimental Raman spectra is highly important for the processing of big datasets. The despiking approaches are at present under active development. Herein, an algorithm is described that can handle the single‐scan spectra and works efficiently for both regular and apodized spectra. It is based on an iterative detection–fitting–subtraction cycle, in which the detection is based on a mollification operation. The approach does not require setting arbitrary threshold parameters for the detection. The efficiency of the algorithm is compared with the state‐of‐the‐art approaches. It is shown that it can remove the spikes at which fails the built‐in device software. The Python code is provided.
Solubilization and release of fragrance agents in the aqueous solution of CO2 switchable surfactants
Authors: Shi Qingzhao , Chai Guobi , Fan Wu , Mao Jian , Xu Xiujuan , Xi Hui , Liu Junhui , Song Yubing , Zhang Qidong 
Published: November 2021

AbstractThis study describes the enhancement in the solubility and controlled‐release of fragrance agents (menthol, four n‐alkanols, and three aromatic esters) using three CO2 switchable surfactants (N‐alkylimidazolium bicarbonates). The surfactants significantly improved the solubility of fragrance agents in water. N‐Dodecylimidazolium bicarbonate was the most effective surfactant to solubilize menthol. A stability test indicated that the surfactant could stably disperse menthol in water. Moreover, the surfactants improved the solubility of n‐alkanols to different levels, however, the solubility of the aromatic esters equally. The release of menthol from the surfactant solution under N2 at different durations of bubbling time, temperatures, and flow velocities were studied.
Evaluating the heterogeneous effect of a modifiable risk factor on suicide: The case of vitamin D deficiency
Authors: Zubizarreta Jose R. , Umhau John C. , Deuster Patricia A. , Brenner Lisa A. , King Andrew J. , Petukhova Maria V. , Sampson Nancy A. , Tizenberg Boris , Upadhyaya Sanjaya K. , RachBeisel Jill A. , Streeten Elizabeth A. , Kessler Ronald C. , Postolache Teodor T. 
Published: November 2021

AbstractObjectivesTo illustrate the use of machine learning methods to search for heterogeneous effects of a target modifiable risk factor on suicide in observational studies. The illustration focuses on secondary analysis of a matched case‐control study of vitamin D deficiency predicting subsequent suicide.MethodsWe describe a variety of machine learning methods to search for prescriptive predictors; that is, predictors of significant variation in the association between a target risk factor and subsequent suicide. In each case, the purpose is to evaluate the potential value of selective intervention on the target risk factor to prevent the outcome based on the provisional assumption that the target risk factor is causal. The approaches illustrated include risk modeling based on the super learner ensemble machine learning method, Least Absolute Shrinkage and Selection Operator (Lasso) penalized regression, and the causal forest algorithm.ResultsThe logic of estimating heterogeneous intervention effects is exposited along with the illustration of some widely used methods for implementing this logic.ConclusionsIn addition to describing best practices in using the machine learning methods considered here, we close with a discussion of broader design and analysis issues in planning an observational study to investigate heterogeneous effects of a modifiable risk factor.
Overweight and cystic fibrosis: An unexpected challenge
Authors: Gabel Megan E. , Fox Claudia K. , Grimes Rachel A. , Lowman John D. , McDonald Catherine M. , Stallings Virginia A. , Michel Suzanne H. 
Published: November 2021

AbstractAchieving a healthy weight balance has been a central focus of care for people who have cystic fibrosis (CF). Over the years, the emphasis has primarily been on promoting weight gain to optimize pulmonary outcomes. With continued improvements in CF care, including highly effective CF modulators available for many people, the CF community is now experiencing a new challenge: addressing the concern that some people are gaining weight excessively. While at this time, we do not know to what extent overweight and obesity will affect health outcomes for people with CF, it is likely that excessive weight gain may have negative health impacts similar to those seen in the general population. In this paper, we review the history of nutritional guidelines for people with CF, as well as more recent trends toward overweight and obesity for some. A multidisciplinary approach is needed to collaboratively start the oftentimes difficult conversation regarding excessive weight gain, and to identify resources to help people achieve and maintain a healthy weight through diet, exercise, and behavioral modification.
Mycobacterial membrane protein Large 3‐like‐family proteins in bacteria, protozoa, fungi, plants, and animals: A bioinformatics and structural investigation
Authors: Malwal Satish R. , Oldfield Eric 
Published: November 2021

AbstractLipid transporters play an important role in most if not all organisms, ranging from bacteria to humans. For example, in Mycobacterium tuberculosis, the trehalose monomycolate transporter MmpL3 is involved in cell wall biosynthesis, while in humans, cholesterol transporters are involved in normal cell function as well as in disease. Here, using structural and bioinformatics information, we propose that there are proteins that also contain “MmpL3‐like” (MMPL) transmembrane (TM) domains in many protozoa, including Trypanosoma cruzi, as well as in the bacterium Staphylococcus aureus, where the fatty acid transporter FarE has the same set of “active‐site” residues as those found in the mycobacterial MmpL3s, and in T. cruzi. We also show that there are strong sequence and predicted structural similarities between the TM proton‐translocation domain seen in the X‐ray structures of mycobacterial MmpL3s and several human as well as fungal lipid transporters, leading to the proposal that there are similar proteins in apicomplexan parasites, and in plants. The animal, fungal, apicomplexan, and plant proteins have larger extra‐membrane domains than are found in the bacterial MmpL3, but they have a similar TM domain architecture, with the introduction of a (catalytically essential) Phe > His residue change, and a Ser/Thr H‐bond network, involved in H+‐transport. Overall, the results are of interest since they show that MMPL‐family proteins are present in essentially all life forms: archaea, bacteria, protozoa, fungi, plants and animals and, where known, they are involved in “lipid” (glycolipid, phospholipid, sphingolipid, fatty acid, cholesterol, ergosterol) transport, powered by transmembrane molecular pumps having similar structures.
Complement and microglia dependent synapse elimination in brain development
Authors: Soteros Breeanne M. , Sia Gek Ming 
Published: November 2021

AbstractSynapse elimination, also known as synaptic pruning, is a critical step in the maturation of neural circuits during brain development. Mounting evidence indicates that the complement cascade of the innate immune system plays an important role in synapse elimination. Studies indicate that excess synapses during development are opsonized by complement proteins and subsequently phagocytosed by microglia which expresses complement receptors. The process is regulated by diverse molecular signals, including complement inhibitors that affect the activation of complement, as well as signals that affect microglial recruitment and activation. These signals may promote or inhibit the removal of specific sets of synapses during development. The complement‐microglia system has also been implicated in the pathogenesis of several developmental brain disorders, suggesting that the dysregulation of mechanisms of synapse pruning may underlie the specific circuitry defects in these diseases. Here, we review the latest evidence on the molecular and cellular mechanisms of complement‐dependent and microglia‐dependent synapse elimination during brain development, and highlight the potential of this system as a therapeutic target for developmental brain disorders.This article is categorized under:
Neurological Diseases > Molecular and Cellular Physiology
Neurological Diseases > Stem Cells and Development
Immune System Diseases > Molecular and Cellular Physiology
Non-rational Narain CFTs from codes over F4
Authors: Dymarsky Anatoly , Sharon Adar 
Published: November 2021

Abstract
We construct a map between a class of codes over F4 and a family of non-rational Narain CFTs. This construction is complementary to a recently introduced relation between quantum stabilizer codes and a class of rational Narain theories. From the modular bootstrap point of view we formulate a polynomial ansatz for the partition function which reduces modular invariance to a handful of algebraic easy-to-solve constraints. For certain small values of central charge our construction yields optimal theories, i.e. those with the largest value of the spectral gap.
Comparison of foraging tool use in two species of myrmicine ants (Hymenoptera: Formicidae)
Authors: Módra Gábor , Maák István , Lőrincz Ádám , Lőrinczi Gábor 
Published: November 2021

AbstractMany ant species are known to exhibit foraging tool use, during which ants place various debris items (e.g., pieces of soil, leaves, pine needles, etc.) into liquid food, and then they carry the food-soaked tools back to the nest. In the present study, we compared the tool-using behavior in captive colonies of two closely related myrmicine ants with different feeding preferences:Aphaenogaster subterranea, an omnivorous species, andMessor structor, a mainly granivorous seed-harvester species. We supplied foraging ants with honey-water baits and six types of objects they could use as tools: sand grains, small soil grains, large soil grains, pine needles, leaves, and sponges. We found that the workers ofA. subterraneaboth dropped more tools into honey-water baits and retrieved more of these tools than the workers ofM. structor. WhileA. subterraneapreferred smaller tools over larger ones, tool preferences forM. structordid not differ significantly from random. In addition, tool dropping was significantly faster inA. subterranea, and both the dropping and retrieving of tools began significantly earlier than inM. structor. ForAphaenogasterspecies that regularly utilize and compete for liquid food sources, the ability to efficiently transport liquid food via tools may be more important than it is for seed-harvester ants. Dropping tools into liquids, however, may still be useful for seed-harvester species as a means to supplement diet with liquid food during periods of seed shortage and also to serve as a means of getting rid of unwanted liquids close to the nest.
The significance of a concomitant clavicle fracture in flail chest patients: incidence, concomitant injuries, and outcome of 12,348 polytraumata from the TraumaRegister DGU®
Authors: Bakir Mustafa Sinan , Langenbach Andreas , Pinther Melina , Lefering Rolf , Krinner Sebastian , Grosso Marco , Ekkernkamp Axel , Schulz-Drost Stefan ,   the TraumaRegister DGU
Published: November 2021

Abstract
Purpose
Isolated clavicle fractures (CF) rarely show complications, but their influence in the thorax trauma of the seriously injured still remains unclear. Some authors associate CF with a higher degree of chest injuries; therefore, the clavicle is meant to be a gatekeeper of the thorax.

Methods
A retrospective analysis of the TraumaRegister DGU® (project 2017-10) was carried out involving the years 2009–2016 (ISS ≥ 16, primary admission to a trauma center). Cohort formation: unilateral and bilateral flail chest injuries (FC), respectively, with and without a concomitant CF.

Results
73,141 patients (26.5% female) met the inclusion criteria and 12,348 had flail chest injuries (FC; 20.0% CF; 67.7% monolateral FC), 25,425 other rib fractures (17.7% CF), and 35,368 had no rib fractures (6.5% CF). On average, monolateral FC patients were 56.0 ± 17.9 years old and bilateral FC patients were 57.7 ± 19 years old. The ISS in unilateral and bilateral FC were 29.1 ± 11.7 and 42.2 ± 12.9 points, respectively. FC with a CF occurred more frequently with bicycle and motorbike injuries in monolateral FC and pedestrians in bilateral FC injuries and less frequently due to falls. Patients with a CF in addition to a FC had longer hospital and ICU stays, underwent artificially respiration for longer periods, and died less often than patients without a CF. The effects were highly significant in bilateral FC. CF indicates more relevant concomitant injuries of the lung, scapula, and spinal column. Moreover, CF was associated with more injuries of the extremities in monolateral CF.

Conclusion
Due to the relevance of a concomitant CF fracture in FC, diagnostics should focus on finding CFs or rule them out. Combined costoclavicular injuries are associated with a significantly higher degree of thoracic injuries and longer hospital stays.
Lüftungskonzepte in Schulen zur Prävention einer Übertragung hochinfektiöser Viren (SARS-CoV‑2) über Aerosole in der Raumluft
Authors: Birmili Wolfram , Selinka Hans-Christoph , Moriske Heinz-Jörn , Daniels Anja , Straff Wolfgang 
Published: November 2021

ZusammenfassungAller Kenntnis nach spielen die mit der Atmung ausgeschiedenen Aerosolpartikel eine wichtige Rolle bei der Verbreitung des 2019 erstmalig aufgetretenen Coronavirus SARS-CoV‑2, insbesondere im Rahmen menschlicher Zusammenkünfte in Innenräumen. Diese Arbeit fasst die für den Schulbetrieb relevanten Sachverhalte und Maßnahmen zur Verminderung von Infektionen über den Aerosolpfad zusammen. Eine wichtige Maßnahme ist die Verstärkung der Raumlüftung, d. h. der Austausch möglicherweise kontaminierter Innenraumluft mit Außenluft. Neben der Verminderung der Konzentration infektiöser Aerosole ist Lüftung unabdingbar zur Abfuhr des in Klassenräumen erzeugten Kohlendioxids, der Luftfeuchte und anderer chemischer Stoffe in der Innenraumluft. Unabhängig von Lüftung erweist sich das Tragen von Mund-Nasen-Masken (medizinische Masken bzw. filtrierende Halbmasken) als wirksame Maßnahme. Eine für virushaltige Partikel wirksame Luftreinigung durch feste bzw. mobile Anlagen kann die genannten Maßnahmen unterstützen bzw. in Fällen aushelfen, wenn Räume trotz schlechter Lüftungsmöglichkeit genutzt werden müssen. Der Artikel gibt den Stand des Wissens im Oktober 2021 über verschiedene technische Schutzmaßnahmen wieder, die sich seit Beginn der Pandemie als sinnvoll erwiesen haben, wobei der Fokus auf der Reduzierung von indirekten Infektionen liegt. Neu hinzukommende Varianten von SARS-CoV‑2, der Fortschritt der Impfkampagne bei Kindern und Jugendlichen sowie die Zunahme der allgemeinen Immunität werden möglicherweise eine Neubewertung der Maßnahmen erfordern. Neben kurzfristigen und schnell wirksamen Maßnahmen zum Infektionsschutz erscheint es auch geboten, die in Deutschland existierenden Defizite bei Raum- und Gebäudelüftung an Schulen durch eine langfristige Strategie zu beheben. Im Sinne einer dauerhaften Verbesserung der Innenraumluft und der Prävention gegen künftige luftübertragene Infektionskrankheiten erscheint die zunehmende Ausstattung von Schulen mit fest installierten Lüftungsanlagen bzw. raumlufttechnischen Anlagen – mit Option auf Wärme- und Feuchterückgewinnung – als nachhaltige gesellschaftliche Investition.
Eosinophilic Chronic Obstructive Pulmonary Disease
Authors: Weissler Jonathan C. , Adams Traci N. 
Published: November 2021

AbstractRecent therapeutic advances in the management of asthma have underscored the importance of eosinophilia and the role of pro-eosinophilic mediators such as IL-5 in asthma. Given that a subset of patients with COPD may display peripheral eosinophilia similar to what is observed in asthma, a number of recent studies have implied that eosinophilic COPD is a distinct entity. This review will seek to contrast the mechanisms of eosinophilia in asthma and COPD, the implications of eosinophilia for disease outcome, and review current data regarding the utility of peripheral blood eosinophilia in the management of COPD patients.
Severe portal and systemic acidosis during CO2-laparoscopy compared to helium or gasless laparoscopy and laparotomy in a rodent model: an experimental study
Authors: Inderbitzin Devdas T. , Mueller Tobias U. , Marti Grischa , Eichenberger Simone , Fellay Benoît , Magnin Jean-Luc , Kraehenbuehl Lukas 
Published: November 2021

Abstract
Background and aims
This experimental study assesses the influence of different gases and insufflation pressures on the portal, central-venous and peripheral-arterial pH during experimental laparoscopy.

Methods
Firstly, 36 male WAG/Rij rats were randomized into six groups (n = 6) spontaneously breathing during anaesthesia: laparoscopy using carbon dioxide or helium at 6 and 12 mmHg, gasless laparoscopy and laparotomy. 45 and 90 min after setup, blood was sampled from the portal vein, vena cava and the common femoral artery with immediate blood gas analysis. Secondly, 12 animals were mechanically ventilated at physiological arterial pH during 90 min of laparotomy (n = 6) or carbon dioxide laparoscopy at 12 mmHg (n = 6) with respective blood gas analyses.

Results
Over time, in spontaneously breathing rats, carbon dioxide laparoscopy caused significant insufflation pressure-dependent portal acidosis (pH at 6 mmHg, 6.99 [6.95–7.04] at 45 min and 6.95 [6.94–6.96] at 90 min, pH at 12 mmHg, 6.89 [6.82–6.90] at 45 min and 6.84 [6.81–6.87] at 90 min; p < 0.05) compared to laparotomy (portal pH 7.29 [7.23–7.30] at 45 min and 7.29 [7.20–7.30] at 90 min; p > 0.05). Central-venous and peripheral-arterial acidosis was significant but less severely reduced during carbon dioxide laparoscopy. Laparotomy, helium laparoscopy and gasless laparoscopy showed no comparable acidosis in all vessels. Portal and central-venous acidosis during carbon dioxide laparoscopy at 12 mmHg was not reversible by mechanical hyperventilation maintaining a physiological arterial pH (pH portal 6.85 [6.84–6.90] (p = 0.004), central-venous 6.93 [6.90–6.99] (p = 0.004), peripheral-arterial 7.29 [7.29–7.31] (p = 0.220) at 90 min; Wilcoxon–Mann–Whitney test).

Conclusion
Carbon dioxide laparoscopy led to insufflation pressure-dependent severe portal and less severe central-venous acidosis not reversible by mechanical hyperventilation.
AutoMat: automatic differentiation for generalized standard materials on GPUs
Authors: Blühdorn Johannes , Gauger Nicolas R. , Kabel Matthias 
Published: November 2021

AbstractWe propose a universal method for the evaluation of generalized standard materials that greatly simplifies the material law implementation process. By means of automatic differentiation and a numerical integration scheme, AutoMat reduces the implementation effort to two potential functions. By moving AutoMat to the GPU, we close the performance gap to conventional evaluation routines and demonstrate in detail that the expression level reverse mode of automatic differentiation as well as its extension to second order derivatives can be applied inside CUDA kernels. We underline the effectiveness and the applicability of AutoMat by integrating it into the FFT-based homogenization scheme of Moulinec and Suquet and discuss the benefits of using AutoMat with respect to runtime and solution accuracy for an elasto-viscoplastic example.