bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metallation‐Induced Heterogeneous Dynamics of DNA Revealed by Single‐Molecule FRET
Authors: Berrocal‐Martin Raul , Sanchez‐Cano Carlos , Chiu Cookson K. C. , Needham Russell J. , Sadler Peter J. , Magennis Steven W. 
Published: January 2020

AbstractThe metallation of nucleic acids is key to wide‐ranging applications, from anticancer medicine to nanomaterials, yet there is a lack of understanding of the molecular‐level effects of metallation. Here, we apply single‐molecule fluorescence methods to study the reaction of an organo‐osmium anticancer complex and DNA. Individual metallated DNA hairpins are characterised using Förster resonance energy transfer (FRET). Although ensemble measurements suggest a simple two‐state system, single‐molecule experiments reveal an underlying heterogeneity in the oligonucleotide dynamics, attributable to different degrees of metallation of the GC‐rich hairpin stem. Metallated hairpins display fast two‐state transitions with a two‐fold increase in the opening rate to ≈2 s−1, relative to the unmodified hairpin, and relatively static conformations with long‐lived open (and closed) states of 5 to ≥50 s. These studies show that a single‐molecule approach can provide new insight into metallation‐induced changes in DNA structure and dynamics.
Early noncardiovascular organ failure and mortality in the cardiac intensive care unit
Authors: Jentzer Jacob C. , Wiley Brandon , Bennett Courtney , Murphree Dennis H. , Keegan Mark T. , Gajic Ognjen , Kashani Kianoush B. , Barsness Gregory W. 
Published: January 2020

AbstractBackgroundNoncardiac organ failure has been associated with worse outcomes among a cardiac intensive care unit (CICU) population.HypothesisWe hypothesized that early organ failure based on the sequential organ failure assessment (SOFA) score would be associated with mortality in CICU patients.MethodsAdult CICU patients from 2007 to 2015 were reviewed. Organ failure was defined as any SOFA organ subscore ≥3 on the first CICU day. Organ failure was evaluated as a predictor of hospital mortality and postdischarge survival after adjustment for illness severity and comorbidities.ResultsWe included 10 004 patients with a mean age of 67 ± 15 years (37% female). Admission diagnoses included acute coronary syndrome in 43%, heart failure in 46%, cardiac arrest in 12%, and cardiogenic shock in 11%. Organ failure was present in 31%, including multiorgan failure in 12%. Hospital mortality was higher in patients with organ failure (22% vs 3%, adjusted OR 3.0, 95% CI 2.5‐3.7, P < .001). After adjustment, each failing organ system predicted twofold higher odds of hospital mortality (adjusted OR 1.9, 95% CI 1.1‐2.1, P < .001). Mortality risk was highest with cardiovascular, coagulation and liver failure. Among hospital survivors, organ failure was associated with higher adjusted postdischarge mortality risk (P < .001); multiorgan failure did not confer added long‐term mortality risk.ConclusionsEarly noncardiovascular organ failure, especially multiorgan failure, is associated with increased hospital mortality in CICU patients, and this risk continues after hospital discharge, emphasizing the need to promote early recognition of organ failure in CICU patients.
Long‐term results of a phase 2 trial of nilotinib 400 mg twice daily in newly diagnosed patients with chronic‐phase chronic myeloid leukemia
Authors: Masarova Lucia , Cortes Jorge E. , Patel Keyur P. , O’Brien Susan , Nogueras‐Gonzalez Graciela M. , Konopleva Marina , Verstovsek Srdan , Garcia‐Manero Guillermo , Ferrajoli Alessandra , Kadia Tapan M. , Ravandi‐Kashani Farhad , Borthakur Gautam , DellaSala Sara , Estrov Zeev , Jabbour Elias J. , Kantarjian Hagop M. 
Published: January 2020

BackgroundNilotinib is a potent, second‐generation inhibitor of BCR‐ABL1 tyrosine kinase and has been approved as frontline and salvage therapy for patients with chronic‐phase chronic myeloid leukemia (CP‐CML).MethodsIn this single‐institution, phase 2 study, 122 patients with newly diagnosed CP‐CML received nilotinib 400 mg twice daily. The median follow‐up on study was 78.3 months (interquartile range, 58.4‐96.5 months).ResultsFifty‐six percent of patients remained on therapy at the last follow‐up. Both the complete cytogenetic response rate and the major molecular response (MR) rate were 91%. Seventy‐five percent and 59% of patients achieved a ≥4.5‐log reduction in BCR‐ABL1 transcripts (MR4.5) and a sustained MR4.5 beyond 2 years, respectively. The estimated event‐free survival and overall survival rates at 5 years were 89% and 93%, respectively, and the corresponding rates at 10 years were 85% and 88%, respectively. Treatment discontinuation due to toxicity occurred in 19% of patients, mostly because of cardiovascular events (10%) and biochemical abnormalities (6%). The top 3 nonhematologic toxicities were rash (55%), elevated bilirubin (57%), and elevated aminotransferases (48%). Hematologic toxicity was transient and mild. Ischemic cardiovascular adverse events occurred in 8% of patients. Four patients (3%) progressed to accelerated or blast phase while on therapy, and 7 patients (6%) died on study.ConclusionsThe current data confirm the long‐term efficacy of nilotinib 400 mg twice daily in patients with CP‐CML. A majority of patients can achieve sustained MR4.5.
An Approach to the Synthesis of a Two‐Dimensional Polymer Using a Preorganized Host‐Guest Network by Self‐Assembly at the Liquid/Solid Interface
Authors: Iritani Kohei , Kaneko Kyohei , Tahara Kazukuni , De Feyter Steven , Tobe Yoshito 
Published: January 2020

AbstractAn approach to synthesize a two‐dimensional polymer (2DP) using a preorganized host‐guest network at the liquid/solid interface is presented. As a host network, we used a self‐assembled monolayer of a dehydrobenzo[12]annulene derivative having aminophenyl groups at three alkoxy chain ends and, as a guest, a hexakis(phenylethynyl)benzene derivative having six formyl groups, aiming to connect the host to the guest embedded in the host matrix by imine bond formation. STM observations of host‐guest mixtures with trifluoroacetic acid at the 1‐phenyloctane/highly oriented pyrolytic graphite interface revealed that the guest was observed as a spoke‐like feature in the nanowells. Based on the STM image analysis, short distances between the diagonal phenyl groups in the nanowells are detected, indicating that the imine bonds are formed. However, the small abundance and random distribution of the short phenyl‐phenyl distance indicate that the periodically ordered 2DP structure is not formed, probably because the network cannot tolerate the structural change due to partial bond formation.
Tuning Solid‐State Luminescence in Conjugated Organic Materials: Control of Excitonic and Excimeric Contributions through π Stacking and Halogen Bond Driven Self‐Assembly
Authors: Majumdar Prabhat , Tharammal Fazil , Gierschner Johannes , Varghese Shinto 
Published: January 2020

AbstractTwo polymorphs with distinctly different fluorescence emission (green and yellow; G, Y) emanating from excitonic and excimeric contributions were prepared from solution as well as by using physical vapour transport. Based on crystal structure investigations, the vibrationally‐resolved excitonic emission is found to originate from a β‐Sheet arrangement (G), whereas a sandwich herringbone structure is responsible for the excimer emission (Y). The intermolecular interactions and energies were quantified to have a complete picture of the decisive factors that controls the self‐assembly. Halogen‐bond directed self‐assembly was explored to fine‐tune the intermolecular interactions through co‐crystallization as well as a commercially viable liquid assisted grinding method. A smooth fluorescence shift from G to Y was achieved by co‐assembly due to substantial differences in the π orbital overlap in the molecular packing. Our investigation provides a comprehensive understanding of the origin of excitonic and excimeric contributions of emission behaviour in conjunction with the molecular packing and π–π orbital overlap, and might provide a directive towards the engineering of fluorescent functional molecular materials.
Turkish adaptation of the Short Schema Mode Inventory
Authors: Aytaç Mert , Köse Karaca Bahar , Karaosmanoğlu Alp 
Published: January 2020

AbstractThe purpose of the current study is to present the psychometric properties of the Short Schema Mode Inventory in the Turkish culture. The study sample comprised 1,287 participants, including both clinical and nonclinical participants. The age of the participants ranged between 18 and 48 years. The construct validity of the scale was tested using confirmatory factor analysis. The internal (Cronbach's alpha) and test–retest reliability coefficients were used to examine the reliability of the scale. Discriminant validity was investigated by comparing the nonclinical and clinical participants. Concurrent validity was tested via the Splitting Scale. The results of the study showed that the tested model had good data‐model fit statistics. Additionally, the reliability analyses revealed that the scales had good internal and test–retest reliability coefficients. A significant association was found between the subscales of the Schema Mode Inventory. Furthermore, the scores of the clinical participants were significantly higher compared with the scores of the nonclinical participants for the maladaptive schema modes. Nonetheless, the participants in the nonclinical group had significantly higher levels of the healthy schema modes than individuals in the clinical group. The results of this study demonstrated that the Schema Mode Inventory was a reliable and valid instrument to measure schema modes in the Turkish population.
Ru‐Catalyzed Switchable N‐Hydroxyethylation and N‐Acetonylation with Crude Glycerol
Authors: Xin Zhuo , Jia Le , Huang Yuxing , Du Chen‐Xia , Li Yuehui 
Published: February 2020

AbstractHighly efficient Ru‐catalyzed selective C−C or C−O bond cleavage of polyols (e.g., crude glycerol) for N‐hydroxyethylation or N‐acetonylation of amines was achieved through the hydrogen‐borrowing approach. A variety of amines were transformed to the desired amino alcohols/ketones in moderate‐to‐excellent yields, opening up new avenues for generation of oxygenated pharmaceuticals and fine chemicals from renewable raw materials. The use of new redox‐active catalysts containing bisphosphine/thienylmethylamine ligands allows this hydrogen‐borrowing system to be operated selectively under both basic and acidic conditions.
Associations between empathy, inhibitory control, and physical aggression in toddlerhood
Authors: Noten Malou M. P. G. , Van der Heijden Kristiaan B. , Huijbregts Stephan C. J. , Van Goozen Stephanie H. M. , Swaab Hanna 
Published: January 2020

AbstractImpaired empathy has been associated with aggression in children, adolescents and adults, but results have been contradictory for the preschool period. Impaired inhibitory control also increases the risk of aggression, and possibly moderates empathy‐aggression associations. The current study investigated whether empathy and inhibitory control are associated with aggression in toddlerhood. Furthermore, we aimed to clarify the role of inhibitory control in empathy and aggression, specifically, whether inhibitory control moderates the association between empathy and aggression. During a laboratory visit at age 30 months (N = 103), maternal reports of physical aggression were obtained and child inhibitory control was examined using a gift delay task. Empathy was examined by obtaining behavioral observations and recording physiological responses (heart rate response and respiratory sinus arrhythmia response) to an empathy‐eliciting event (i.e., simulated distress). Reduced inhibitory control was associated with more aggression. Behavioral and physiological indicators of empathy were not associated with aggression. Hierarchical regression analyses revealed an interaction effect of heart rate response to distress simulation with inhibitory control in the prediction of aggression. Post hoc analyses indicated a negative association between heart rate response and aggression when inhibitory control was high, but a positive association was found in toddlers who demonstrated low inhibitory control. These results suggest that children are less aggressive when they have both high levels of empathy and inhibitory control. Therefore, both empathy and inhibition are important targets for interventions aiming to reduce or prevent aggression at a young age.
A machine learning approach for handling big data produced by high resolution mass spectrometry after data independent acquisition of small molecules – Proof of concept study using an artificial neural network for sample classification
Authors: Streun Gabriel L. , Elmiger Marco P. , Dobay Akos , Ebert Lars , Kraemer Thomas 
Published: January 2020

AbstractLiquid chromatography coupled to high‐resolution mass spectrometry (HRMS) enables data independent acquisition (DIA) and untargeted screening. However, to avoid the handling of the resulting large dataset, most laboratories in that field still use targeted screening methods, which offer good sensitivity and specificity but are limited to known compounds. The promising field of machine learning offers new possibilities such as artificial neural networks that can be trained to classify large amounts of data. In this proof of concept study, we exemplify such a machine learning approach for raw HRMS‐DIA data files. We evaluated a machine learning model using training, validation, and test sets of solvent and whole blood samples containing drugs (of abuse) common in forensic toxicology. For that purpose, different platforms were used. With a feedforward neural network model architecture, a category prediction (blank sample vs. drug containing sample) was aimed for. With the applied machine learning approaches, the sensitivity and specificity, of the validation and test set, for the prediction of sample classes were in a suitable range for an actual use in a (routine) laboratory (e.g. workplace drug testing). In conclusion, this proof of concept study clearly demonstrated the huge potential of machine learning in the analysis of HRMS‐DIA data.
Boreal predator co‐occurrences reveal shared use of seismic lines in a working landscape
Authors: Tattersall Erin R. , Burgar Joanna M. , Fisher Jason T. , Burton A. Cole 
Published: January 2020

AbstractInterspecific interactions are an integral aspect of ecosystem functioning that may be disrupted in an increasingly anthropocentric world. Industrial landscape change creates a novel playing field on which these interactions take place, and a key question for wildlife managers is whether and how species are able to coexist in such working landscapes. Using camera traps deployed in northern Alberta, we surveyed boreal predators to determine whether interspecific interactions affected occurrences of black bears (Ursus americanus), coyotes (Canis latrans), and lynx (Lynx canadensis) within a landscape disturbed by networks of seismic lines (corridors cut for seismic exploration of oil and gas reserves). We tested hypotheses of species interactions across one spatial‐only and two spatiotemporal (daily and weekly) scales. Specifically, we hypothesized that (1) predators avoid competition with the apex predator, gray wolf (Canis lupus), (2) they avoid competition with each other as intraguild competitors, and (3) they overlap with their prey. All three predators overlapped with wolves on at least one scale, although models at the daily and weekly scale had substantial unexplained variance. None of the predators showed avoidance of intraguild competitors or overlap with prey. These results show patterns in predator space use that are consistent with both facilitative interactions or shared responses to unmeasured ecological cues. Our study provides insight into how predator species use the working boreal landscape in relation to each other, and highlights that predator management may indirectly influence multiple species through their interactions.
Complete tag loss in capture–recapture studies affects abundance estimates: An elephant seal case study
Authors: Malcolm‐White Emily , McMahon Clive R. , Cowen Laura L. E. 
Published: January 2020

Abstract

In capture–recapture studies, recycled individuals occur when individuals lose all of their tags and are recaptured as though they were new individuals. Typically, the effect of these recycled individuals is assumed negligible.

Through a simulation‐based study of double‐tagging experiments, we examined the effect of recycled individuals on parameter estimates in the Jolly–Seber model with tag loss (Cowen & Schwarz, 2006). We validated the simulation framework using long‐term census data of elephant seals.

Including recycled individuals did not affect estimates of capture, survival, and tag‐retention probabilities. However, with low tag‐retention rates, high capture rates, and high survival rates, recycled individuals produced overestimates of population size. For the elephant seal case study, we found population size estimates to be between 8% and 53% larger when recycled individuals were ignored.

Ignoring the effects of recycled individuals can cause large biases in population size estimates. These results are particularly noticeable in longer studies.
Profile of Triacylglycerols, Phenols, and Vitamin E of Manjari Medika Grape Seed Oil and Cake: Introducing a Novel Indian Variety
Authors: Khan Zareen S. , Chatterjee Niladri S. , Shabeer T.P. Ahammed , Shaikh Shamim , Banerjee Kaushik 
Published: January 2020

AbstractThe aim of the study is to investigate the biochemical composition of grapeseed oil and cake from an unexplored Indian grape‐juice cultivar, Manjari Medika (MM). The composition of oil and residual seed cake is evaluated using various chromatographic and spectroscopic techniques. The findings demonstrate that the vitamin E content of MM‐seed oil (1.15–1.35 g kg−1) is distinctively higher than the Codex standard, suggesting its superior quality as an edible oil. The predominant triacylglycerols include trilinolein (LLL, 43%), dilinoleoyl‐stearylglycerol (LSL, 19%), and dilinoleoyl‐palmitoylglycerol (LLP, 11%), which are earlier recognized as natural antioxidants. The seed‐cake is rich in polyphenols including acylated anthocyanins (e.g., pelargonidin‐3‐O‐coumaroyl glucoside) and certain other flavonoids (e.g., catechin). The profile of phytonutrients in MM seed‐oil and cake is significantly superior to its seeded female parent and two other widely cultivated wine‐grape varieties. In brief, the studied by‐products of this new grape‐juice cultivar can be an important source of high‐value ingredients for use in food supplements, nutraceuticals, and functional foods.Practical applications: This study reports the phytochemical profile of the seed‐oil and seed cake derived from a newly developed grape variety, Manjari Medika. High contents of selective antioxidants: lipids, vitamin E, and phenols in the seed‐oil and cake with health benefits suggest their potential for use in nutraceutical and functional foods. These byproducts can be utilised as ingredients of functional foods and nutraceuticals (e.g., grape seed oil capsule) and also as raw materials in food supply chains (e.g., for production of grape cookies or cake). MM can also be utilized as a colorant in the food industry.
Mathematical Modelling of a Non‐enzymatic Amperometric Electrochemical Biosensor for Cholesterol
Authors: Goyal Arpit , Bairagi Pallab Kumar , Verma Nishith 
Published: February 2020

AbstractThickness of the electro‐polymerized layer grown on a substrate and used as the recognition element for the analyte is critical to measuring the response of a biosensor, with high sensitivity and accuracy. However, it is difficult to control the thickness during synthesis. A mathematical model is developed in this study that considers thickness of the electro‐polymerized layer in simulating the electrochemical response of a non‐enzymatic biosensor for cholesterol in blood. The model includes transient kinetics and one‐dimensional diffusion of the analyte in the poly‐methyl orange (PMO) recognition layer electrochemically grown on the electrode. The governing partial differential equations resulting from the species conservation balances in the PMO layer are numerically solved. Time and spatial concentration profiles of the analyte in the PMO layer are determined. Model predictions are calibrated with the experimental data for different PMO thicknesses. Interestingly, model predictions show a linear response over the calibrated concentration range of cholesterol for all PMO layer thicknesses. Based on the chronoamperometry measurements, the model predictions for the cholesterol concentrations measured in the laboratory samples were also found to be remarkably accurate. This is the first mathematical model developed to understand the transport and kinetics of an analyte in the electro‐polymerized layer used as the recognition element of a non‐enzymatic biosensor.
Synergistic Enhancement Effects of Carbon Quantum Dots and Au Nanoclusters for Cathodic ECL and Non‐enzyme Detections of Glucose
Authors: Han Shuang , Gao Yuan , Li Lin , Lu Beibei , Zou Yongxing , Zhang Ling , Zhang Jiaheng 
Published: February 2020

AbstractIn this study, we found that glucose enhance electrochemiluminescence (ECL) intensity of both Au nanoclusters (Au NCs) and carbon quantum dots (CQDs) with K2S2O8 as the co‐reactants. The enhancing effects by Au NCs and CQDs were overlapped, enabling the detection of glucose. The increased ECL intensity of glucose was linear with the logarithm of concentrations of glucose in the range of 50 μM–3.0 mM, and the limit of detection is 20 μM. Anti‐interruption ability was achieved, and ascorbic acid, urea, and uric acid had little influence to glucose detection. This method realized the direct detection of glucose by enhancing ECL of Au NCs and CQDs, which was fast and economic, possessing potential applications for glucose detection in human serum.
A small NGS–SNP panel of ancestry inference designed to distinguish African, European, East, and South Asian populations
Authors: Guo Yu‐Xin , Jin Xiao‐Ye , Xia Zhi‐Yu , Chen Chong , Cui Wei , Zhu Bo‐Feng 
Published: February 2020

AbstractIn this study, a small set of ancestry informative SNPs was selected to differentiate African, European, East and South Asian samples, which was detected by the next‐generation sequencing technology. A total of 127 Chinese Shaanxi Han individuals were collected as test samples. No statistically significant linkage disequilibrium of any pair of loci or departure from Hardy–Weinberg equilibrium of each locus was observed in the test population. To evaluate the performance of ancestry assignment using this panel, admixture analysis, principal component analysis, and likelihood ratio calculations were conducted based on the 1000 genome data and test samples. All populations were clustered into four groups, African, European, South and East Asian populations, which were consistent with their geographical origins. The pairwise fixation index (FST) between populations from different continental groups ranged from 0.140 to 0.621 with average 0.415, and the pairwise FST between populations from the same continent ranged from 0.000 to 0.056 with average 0.012. The likelihood ratio results of 125 test individuals indicated that their ancestry components were highly possible from East Asia. In conclusion, this small set of ancestry informative SNPs can be used as a reliable tool to identify and quantify ancestry components of unknown samples.