bluuebunny/crossref_metadata_2025_split huggingface dataset:
Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules
Authors: Besel Vitus , Todorović Milica , Kurtén Theo , Rinke Patrick , Vehkamäki Hanna 
Published: July 2023

AbstractLow-volatile organic compounds (LVOCs) drive key atmospheric processes, such as new particle formation (NPF) and growth. Machine learning tools can accelerate studies of these phenomena, but extensive and versatile LVOC datasets relevant for the atmospheric research community are lacking. We present the GeckoQ dataset with atomic structures of 31,637 atmospherically relevant molecules resulting from the oxidation of α-pinene, toluene and decane. For each molecule, we performed comprehensive conformer sampling with the COSMOconf program and calculated thermodynamic properties with density functional theory (DFT) using the Conductor-like Screening Model (COSMO). Our dataset contains the geometries of the 7 Mio. conformers we found and their corresponding structural and thermodynamic properties, including saturation vapor pressures (pSat), chemical potentials and free energies. The pSat were compared to values calculated with the group contribution method SIMPOL. To validate the dataset, we explored the relationship between structural and thermodynamic properties, and then demonstrated a first machine-learning application with Gaussian process regression.
Gut-microbiota in children and adolescents with obesity: inferred functional analysis and machine-learning algorithms to classify microorganisms
Authors: Squillario Margherita , Bonaretti Carola , La Valle Alberto , Di Marco Eddi , Piccolo Gianluca , Minuto Nicola , Patti Giuseppa , Napoli Flavia , Bassi Marta , Maghnie Mohamad , d’Annunzio Giuseppe , Biassoni Roberto 
Published: July 2023

AbstractThe fecal microbiome of 55 obese children and adolescents (BMI-SDS 3.2 ± 0.7) and of 25 normal-weight subjects, matched both for age and sex (BMI-SDS − 0.3 ± 1.1) was analysed. Streptococcus, Acidaminococcus, Sutterella, Prevotella, Sutterella wadsworthensis, Streptococcus thermophilus, and Prevotella copri positively correlated with obesity. The inferred pathways strongly associated with obesity concern the biosynthesis pathways of tyrosine, phenylalanine, tryptophan and methionine pathways. Furthermore, polyamine biosynthesis virulence factors and pro-inflammatory lipopolysaccharide biosynthesis pathway showed higher abundances in obese samples, while the butanediol biosynthesis showed low abundance in obese subjects. Different taxa strongly linked with obesity have been related to an increased risk of multiple diseases involving metabolic pathways related to inflammation (polyamine and lipopolysaccharide biosynthesis). Cholesterol, LDL, and CRP positively correlated with specific clusters of microbial in obese patients. The Firmicutes/Bacteroidetes-ratio was lower in obese samples than in controls and differently from the literature we state that this ratio could not be a biomarker for obesity.
Dissociating two aspects of human 3D spatial perception by studying fighter pilots
Authors: Ginosar Gily , Karpas Ehud D. , Weitzner Idan , Ulanovsky Nachum 
Published: July 2023

AbstractHuman perception of 3D space has been investigated extensively, but there are conflicting reports regarding its distortions. A possible solution to these discrepancies is that 3D perception is in fact comprised of two different processes—perception of traveled space, and perception of surrounding space. Here we tested these two aspects on the same subjects, for the first time. To differentiate these two aspects and investigate whether they emerge from different processes, we asked whether these two aspects are affected differently by the individual's experience of 3D locomotion. Using an immersive high-grade flight-simulator with realistic virtual-reality, we compared these two aspects of 3D perception in fighter pilots—individuals highly experienced in 3D locomotion—and in control subjects. We found that the two aspects of 3D perception were affected differently by 3D locomotion experience: the perception of 3D traveled space was plastic and experience-dependent, differing dramatically between pilots and controls, while the perception of surrounding space was rigid and unaffected by experience. This dissociation suggests that these two aspects of 3D spatial perception emerge from two distinct processes.
Microwave-assisted synthesis of amphoteric fluorescence carbon quantum dots and their chromium adsorption from aqueous solution
Authors: Tohamy Hebat-Allah S. , El-Sakhawy Mohamed , Kamel Samir 
Published: July 2023

AbstractThe chromium adsorption behavior from aqueous solution by the amphoteric Janus nitrogen-doped carbon quantum dots (AJ–N–CQDs) was investigated. The pseudo-first-order and the second-order adsorption kinetics models were employed to analyze the experimental data; the second-order adsorption kinetics model presented a better correlation to the experimental data, suggesting a chemisorptions process. The values obtained in the pseudo-first-order are still suitable for describing the Kinetics of Cr(VI) sorption. These values elucidate the surface processes involving chemisorption and physisorption in the adsorption of Cr(VI) by AJ–N–CQDs. The R2 of the Boyd model gave a better fit to the adsorption data of AJ–N–CQDs (i.e., external diffusion), which means the surface processes involving external Cr(VI) adsorption by AJ–N–CQDs. The higher value of α may be due to the greater surface area of the AJ–N–CQDs for the immediate adsorption of Cr(VI) from the aqueous solution. AJ–N–CQDs have fluorescence spectra before and after Cr(VI) adsorption, indicating they are promising for chemical sensor applications.
Association between development of severe COVID-19 and a polymorphism in the CIAS1 gene that codes for an inflammasome component
Authors: Tozetto-Mendoza Tania R. , Mendes-Correa Maria Cassia , Linhares Iara Moreno , de Cássia Raymundi Vanessa , de oliveira Paião Heuder Gustavo , Barbosa Erick Matheus Garcia , Luna-Muschi Alessandra , Honorato Layla , Correa Giovanna Francisco , da Costa Antonio Charlys , Costa Silvia Figueiredo , Witkin Steven S. 
Published: July 2023

AbstractAn elevated pro-inflammatory cytokine response is associated with severe life-threatening symptoms in individuals with Coronavirus Disease-2019 (COVID). The inflammasome is an intracellular structure responsible for generation of interleukin (IL)-1β and IL-18. NALP3, a product of the CIAS1 gene, is the rate-limiting component for inflammasome activity. We evaluated if a CIAS1 42 base pair length polymorphism (rs74163773) was associated with severe COVID. DNA from 93 individuals with severe COVID, 38 with mild COVID, and 98 controls were analyzed for this polymorphism. The 12 unit repeat allele is associated with the highest inflammasome activity. Five alleles, corresponding to 6, 7, 9, 12 or 13 repeat units, divided into 12 genotypes were identified. The frequency of the 12 unit repeat allele was 45.3% in those with severe disease as opposed to 30.0% in those with mild disease and 26.0% in controls (p < 0.0001, severe vs. controls). In contrast, the 7 unit repeat allele frequency was 30.1% in controls as opposed to 14.0% and 12.5% in those with severe or mild disease, respectively (p ≤ 0.0017). We conclude that individuals positive for the CIAS1 12 allele may be at elevated risk for development of severe COVID due to an increased level of induced pro-inflammatory cytokine production.
Detection of antimicrobial impact on gram-negative bacterial cell envelope based on single-cell imaging by scanning electron microscopy
Authors: Hisada Akiko , Matsumoto Erino , Hirano Ryo , Konomi Mami , Bou Khalil Jacques Yaacoub , Raoult Didier , Ominami Yusuke 
Published: July 2023

AbstractRapid determination of drug efficacy against bacterial pathogens is needed to detect potentially resistant bacteria and allow for more rational use of antimicrobials. As an indicator of the antimicrobial effect for rapid detection, we found changes in image brightness in antimicrobial-affected bacteria by scanning electron microscopy (SEM). The cell envelopes of unaffected bacteria were stained with phosphotungstic acid (PTA), whereas the entire cells of affected bacteria were stained. Since tungsten density increases backscattered electron intensity, brighter bacterial images indicate lethal damage. We propose a simplified method for determining antimicrobial efficacy by detecting damage that occurs immediately after drug administration using tabletop SEM. This method enabled the visualization of microscopic deformations while distinguishing bacterial-cell-envelope damage on gram-negative bacteria due to image-brightness change. Escherichia coli, Acinetobacter baumannii, Enterobacter cloacae, Klebsiella pneumoniae, and Pseudomonas aeruginosa were exposed to imipenem and colistin, which affect the cell envelope through different mechanisms. Classification of single-cell images based on brightness was quantified for approximately 500 bacteria per sample, and the bright images predominated within 5 to 60 min of antimicrobial treatment, depending on the species. Using intracellular PTA staining and characteristic deformations as indicators, it was possible to determine the efficacy of antimicrobials in causing bacterial-cell-envelope damage.
OrganoidChip facilitates hydrogel-free immobilization for fast and blur-free imaging of organoids
Authors: Moshksayan Khashayar , Harihara Anirudha , Mondal Sudip , Hegarty Evan , Atherly Todd , Sahoo Dipak K. , Jergens Albert E. , Mochel Jonathan P. , Allenspach Karin , Zoldan Janet , Ben-Yakar Adela 
Published: July 2023

AbstractOrganoids are three-dimensional structures of self-assembled cell aggregates that mimic anatomical features of in vivo organs and can serve as in vitro miniaturized organ models for drug testing. The most efficient way of studying drug toxicity and efficacy requires high-resolution imaging of a large number of organoids acquired in the least amount of time. Currently missing are suitable platforms capable of fast-paced high-content imaging of organoids. To address this knowledge gap, we present the OrganoidChip, a microfluidic imaging platform that incorporates a unique design to immobilize organoids for endpoint, fast imaging. The chip contains six parallel trapping areas, each having a staging and immobilization chamber, that receives organoids transferred from their native culture plates and anchors them, respectively. We first demonstrate that the OrganoidChip can efficiently immobilize intestinal and cardiac organoids without compromising their viability and functionality. Next, we show the capability of our device in assessing the dose-dependent responses of organoids’ viability and spontaneous contraction properties to Doxorubicin treatment and obtaining results that are similar to off-chip experiments. Importantly, the chip enables organoid imaging at speeds that are an order of magnitude faster than conventional imaging platforms and prevents the acquisition of blurry images caused by organoid drifting, swimming, and fast stage movements. Taken together, the OrganoidChip is a promising microfluidic platform that can serve as a building block for a multiwell plate format that can provide high-throughput and high-resolution imaging of organoids in the future.
Impact of thermal oxidation parameters on micro-hardness and hot corrosion of Ti-6Al-3Mo-2Nb-2Sn-2Zr-1.5Cr alloy
Authors: Ahmed Fathy S. , El-Zomor Mohamed A. , Ghazala Magdy S. Abo , Elshaer Ramadan N. 
Published: July 2023

AbstractProtective oxide layers on Ti-6Al-3Mo-2Nb-2Sn-2Zr-1.5Cr (TC21) alloy with equiaxed microstructure considerably influence micro-hardness and hot corrosion resistance. The present work’s thermal oxidation of TC21 alloy was performed at 600, 700, and 800 °C for 5, 20, and 50 h durations. Hot corrosion methods in NaCl and NaCl + Na2SO4 salt media were applied to raw (unoxidized) and oxidized samples at 600 and 800 °C for 50 h. Hot corrosion was conducted at 600 °C for 5 cycles with 10-h steps. The best oxide layer thickness was observed at 800 °C, which increased with increased oxidation time and temperature. The surface hardness of the oxide layer at 800 °C was 900 ± 60 HV0.05 owing to the formation of TiO2 and Al2O3 phases. Raw material hardness was 342 ± 20 HV0.05, increasing threefold due to thermal oxidation. In the case of NaCl, weight loss dominated all samples except at 800 °C for 5 h. In the case of NaCl + Na2SO4, weight gain occurred at 600 and 800 °C for 5 h. Weight loss occurred for the raw samples and those processed at 800 °C for 20 and 50 h, where the oxide layer flaked off. Surface hardness increased upon hot corrosion testing because of the formation of brittle phases, such as TiO2 and Na4Ti5O12. Samples that oxidized at 800 °C for 5 h had the highest hardness and corrosion resistance.
Sustainable fisheries management through reliable restocking and stock enhancement evaluation with environmental DNA
Authors: Osathanunkul Maslin , Suwannapoom Chatmongkon 
Published: July 2023

AbstractThe practise of restocking and stock improvement as a means of managing fisheries and aquaculture has been widely used. However, it is difficult to claim that fish stocking is effective due to a number of challenges. One of those is the lack of suitable monitoring and assessment methods, although all assessment approaches have their strengths and weaknesses. If the full benefits of fisheries and their long-term sustainability are to be realised, it is necessary to examine the effectiveness of restocking and stock enhancement. Therefore, effective, rapid, and dependable monitoring techniques are necessary. In this study, we used an eDNA-based method to identify G. cambodgiensis at 14 sites throughout Thailand's restocking and stock enhancement programme. eDNA from this species was identified in water samples using quantitative polymerase chain reaction (qPCR) tests with primers and a probe specific to G. cambodgiensis. A successful stocking would show positive eDNA results in water samples collected from the studied sites. Only five of the studied sites returned positive eDNA readings, which could be considered a successful stocking. The locations that contained G. cambodgiensis eDNA were either confirmed to be natural habitats or were regularly stocked with a large number of hatchery fish. In this study, we demonstrated that eDNA is a reliable, fast and accurate alternative method for measuring stock improvement.
Influence of heat treatment processes on microstructure evolution, tensile and tribological properties of Ti6Al4V alloy
Authors: Elshaer Ramadan N. , El-Hadad Shimaa , Nofal Adel 
Published: July 2023

AbstractThe influence of heat treatment processes on microstructure, tensile and tribological properties of Ti6Al4V alloy was investigated. The specimens were heated for 30 min at 925 °C and then cooled at various rates by water quenching, air cooling, and furnace cooling. After that, the samples were aged for four hours at 600 °C. Three phases make up the microstructure: primary α-phase (αp), secondary α-phase (αs), and retained β-phase (βr). Cooling in the air and water followed by aging (AC + Aging and WQ + Aging) resulted, αs-phase precipitating inside βr-phase. The highest hardness of 35 HRC was recorded for WQ + Aging specimen due to existence of a high amount of βr-phase and precipitation of αs-phase. On the other hand, the lowest hardness of 26 HRC was obtained for the FC specimen. AC specimen achieved the highest elongation value of 14%. However, WQ + Aging specimen exhibited the highest ultimate tensile strength of 1028 MPa. For WQ + Aging and AC + Aging specimens, the ideal balance of strength and elongation was discovered. The wear resistance of solution-treated specimens was significantly improved by the aging process and 125% improvement could be achieved in WQ compared to WQ + Aging specimens.
Application of hybrid improved temporal convolution network model in time series prediction of river water quality
Authors: Hu Yankun , Lyu Li , Wang Ning , Zhou Xiaolei , Fang Meng 
Published: July 2023

AbstractTime series prediction of river water quality is an important method to grasp the changes of river water quality and protect the river water environment. However, due to the time series data of river water quality have strong periodicity, seasonality and nonlinearity, which seriously affects the accuracy of river water quality prediction. In this paper, a new hybrid deep neural network model is proposed for river water quality prediction, which is integrated with Savitaky-Golay (SG) filter, STL time series decomposition method, Self-attention mechanism, and Temporal Convolutional Network (TCN). The SG filter can effectively remove the noise in the time series data of river water quality, and the STL technology can decompose the time series data into trend, seasonal and residual series. The decomposed trend series and residual series are input into the model combining the Self-attention mechanism and TCN respectively for training and prediction. In order to verify the proposed model, this study uses opensource water quality data and private water quality data to conduct experiments, and compares with other water quality prediction models. The experimental results show that our method achieves the best prediction results in the water quality data of two different rivers.
Prospective validation of dermoscopy-based open-source artificial intelligence for melanoma diagnosis (PROVE-AI study)
Authors: Marchetti Michael A. , Cowen Emily A. , Kurtansky Nicholas R. , Weber Jochen , Dauscher Megan , DeFazio Jennifer , Deng Liang , Dusza Stephen W. , Haliasos Helen , Halpern Allan C. , Hosein Sharif , Nazir Zaeem H. , Marghoob Ashfaq A. , Quigley Elizabeth A. , Salvador Trina , Rotemberg Veronica M. 
Published: July 2023

AbstractThe use of artificial intelligence (AI) has the potential to improve the assessment of lesions suspicious of melanoma, but few clinical studies have been conducted. We validated the accuracy of an open-source, non-commercial AI algorithm for melanoma diagnosis and assessed its potential impact on dermatologist decision-making. We conducted a prospective, observational clinical study to assess the diagnostic accuracy of the AI algorithm (ADAE) in predicting melanoma from dermoscopy skin lesion images. The primary aim was to assess the reliability of ADAE’s sensitivity at a predefined threshold of 95%. Patients who had consented for a skin biopsy to exclude melanoma were eligible. Dermatologists also estimated the probability of melanoma and indicated management choices before and after real-time exposure to ADAE scores. All lesions underwent biopsy. Four hundred thirty-five participants were enrolled and contributed 603 lesions (95 melanomas). Participants had a mean age of 59 years, 54% were female, and 96% were White individuals. At the predetermined 95% sensitivity threshold, ADAE had a sensitivity of 96.8% (95% CI: 91.1–98.9%) and specificity of 37.4% (95% CI: 33.3–41.7%). The dermatologists’ ability to assess melanoma risk significantly improved after ADAE exposure (AUC 0.7798 vs. 0.8161, p = 0.042). Post-ADAE dermatologist decisions also had equivalent or higher net benefit compared to biopsying all lesions. We validated the accuracy of an open-source melanoma AI algorithm and showed its theoretical potential for improving dermatology experts’ ability to evaluate lesions suspicious of melanoma. Larger randomized trials are needed to fully evaluate the potential of adopting this AI algorithm into clinical workflows.
Delaying methane mitigation increases the risk of breaching the 2 °C warming limit
Authors: Nzotungicimpaye Claude-Michel , MacIsaac Alexander J. , Zickfeld Kirsten 
Published: July 2023

AbstractAtmospheric methane levels are growing rapidly, raising concerns that sustained methane growth could constitute a challenge for limiting global warming to 2 °C above pre-industrial levels, even under stringent CO2mitigation. Here we use an Earth system model to investigate the importance of immediate versus delayed methane mitigation to comply with the 2 °C limit under a future scenario of low CO2emissions. Our results suggest that methane mitigation initiated before 2030, alongside stringent CO2mitigation, could enable to limit global warming to well below 2 °C over the next three centuries. However, delaying methane mitigation to 2040 or beyond increases the risk of breaching the 2 °C limit, with every 10-year delay resulting in an additional peak warming of ~0.1 °C. The peak warming is amplified by the carbon-climate feedback whose strength increases with delayed methane mitigation. We conclude that urgent methane mitigation is needed to increase the likelihood of achieving the 2 °C goal.
Endocrine Disruptors und Diabetes mellitus
Authors: Friedrichsen Hans-Peter , Gröber Uwe 
Published: July 2023

ZusammenfassungEndocrine Disrupting Chemicals (EDCs) sind hormonaktive Umweltgifte, die
über multiple Mechanismen die endokrine Regulation
beinträchtigen. Bes. gravierend ist die Exposition in der Fetalphase, in
der auch die metabolische Programmierung erfolgt. Zu den diabetogenen
Chemikalien gehören zahlreiche Biozide, aber auch Lösemittel und
Phthalate wie Bisphenol A, das in großen Mengen in der Kunststoff- und
Nahrungsmittelindustrie eingesetzt wird. Eine hohe Belastung weisen nicht
gestillte Kinder im Alter von 0–6 Monaten auf. Neben ihrer direkten
schädlichen Wirkung tragen EDCs auch dadurch zu Diabetespathogenese bei,
dass sie den Stoffwechsel des protektiven Faktors Vitamin D stören.
Giftung und Entgiftung: Die Rolle von Eisen und Zink
Authors: Classen Hans-Georg , Birkelbach Daniela 
Published: July 2023

ZusammenfassungDas Spurenelement Eisen ist wichtig für Blutbildung, Sauerstofftransport
und Immunsystem. Ein Mangel, der ca. 30% der Weltbevölkerung
betrifft, ist ebenso zu vermeiden wie ein Überschuss, der als
Risikofaktor für Krebs und koronare Herzkrankheiten gilt. Freie
Eisenionen fördern die Bildung von Sauerstoffradikalen und oxidativen
Stress. Bei den körpereigenen Schutz- und Entgiftungsmechanismen sowie
bei der Immunantwort spielt Zink eine zentrale Rolle. Neben der optimalen
Nährstoffversorgung trägt auch eine Kalorienrestriktion zum
Schutz des Organismus vor Umweltgiften und Stoffwechselprodukten bei.
Tinnitus Counselling in einer Spezialambulanz und ein (gescheiterer) Versuch, relevante „interaktionelle“ Faktoren für den Erfolg zu identifizieren
Authors: Schaaf Helmut , Kastellis Georg , Hesse Gerhard 
Published: July 2023

ZusammenfassungEin Ziel unserer größer angelegten Katamnese war zu belegen, dass die neurootologische Diagnostik und das Wissen grundlegende Voraussetzungen beim Counselling sind, aber eben auch, dass das Gegenüber (d.h. der Patient und die Patientin) auch in seiner Not erreicht werden muss. Dazu hatten wir einen eigenen 6-teilig skalierten Fragebogen zum Verständnis des Gecounsellten und zum Gefühl des Verstandenwerdens als Patient entwickelt, durch dessen Auswertung wir uns belastbare Erkenntnisse hinsichtlich einzelner Wirkfaktoren erhofft hatten.In diesem Rahmen hatten wir 699 (von uns) ambulant gecounsellte Patienten und Patientinnen angeschrieben. Bei 295 konnten die Hörbefunde, der Mini-Tinnitus Fragebogen (TF 12) und die Hospitality Anxiety and Depression Scores (HADS) an 2 Messpunkten mit mindestens 6 Monaten Abstand verglichen werden.Während sich das Counselling als nachhaltig sowohl in der Symptomreduktion als auch in der Compliance zur Umsetzung der empfohlenen Maßnahmen erwies, konnte mit unseren Mitteln nach einer sachgerechten Statistik kein signifikanter interaktioneller Einzelfaktor beim Counselling nachgewiesen werden.In dem Artikel werden die unternommenen Schritte und Korrekturen auch hinsichtlich der angemessenen statistischen Vorgehensweise aufgezeigt, auch um darauf hinzuweisen, dass primär klinisch Arbeitende oft auf die Unterstützung ausgebildeter Statistiker angewiesen sind.