bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effects of childhood trauma experience and COMT Val158Met polymorphism on brain connectivity in a multimodal MRI study
Authors: Tian Tian , Li Jia , Zhang Guiling , Wang Jian , Liu Dong , Wan Changhua , Fang Jicheng , Wu Di , Zhou Yiran , Zhu Wenzhen 
Published: September 2020

AbstractChildhood adversity may act as a stressor to produce a cascade of neurobiological effects that irreversibly alter neural development, setting the stage for developing psychopathology in adulthood. The catechol‐O‐methyltransferase (COMT) Val158Met polymorphism has received much attention as a candidate gene associated with environmental adversity, modifying risk for psychopathology. In this study, we aim to see how gene × brain × environment models give a more integrative understanding of brain modifications that contribute to predicting psychopathology related to childhood adversity. A large nonclinical sample of young adults completed Childhood Trauma Questionnaire (CTQ), behavioral scores, multimodal magnetic resonance imaging (MRI) scans, and genotyping. We utilized graph‐based connectivity analysis in morphometric similarity mapping and resting‐state functional MRI to investigate brain alterations. Relationships among COMT genotypes, CTQ score, imaging phenotypes, and behavioral scores were identified by multiple regression and mediation effect analysis. Significant main effect of CTQ score was found in anatomic connectivity of orbitofrontal cortex that was an outstanding mediator supporting the relationship between CTQ score and anxiety/harm‐avoiding personality. We also noted the main effect of childhood trauma on reorganization of functional connectivity within the language network. Additionally, we found genotype × CTQ score interactions on functional connectivity of the right frontoparietal network as well as anatomic connectivity of motor and limbic regions. Our data demonstrate childhood adversity and COMT genotypes are associated with abnormal brain connectivity, structurally and functionally. Early identification of individuals at risk, assessment of brain abnormality, and cognitive interventions may help to prevent or limit negative outcomes.
A deep learning nomogram kit for predicting metastatic lymph nodes in rectal cancer
Authors: Ding Lei , Liu Guangwei , Zhang Xianxiang , Liu Shanglong , Li Shuai , Zhang Zhengdong , Guo Yuting , Lu Yun 
Published: September 2020

AbstractBackgroundPreoperative diagnoses of metastatic lymph nodes (LNs) by the most advanced deep learning technology of Faster Region‐based Convolutional Neural Network (Faster R‐CNN) have not yet been reported.Materials and MethodsIn total, 545 patients with pathologically confirmed rectal cancer between January 2016 and March 2019 were included and were randomly allocated with a split ratio of 2:1 to the training and validation sets, respectively. The MRI images for metastatic LNs were evaluated by Faster R‐CNN. Multivariate regression analyses were used to develop the predictive models. Faster R‐CNN nomograms were constructed based on the multivariate analyses in the training sets and were validated in the validation sets.ResultsThe Faster R‐CNN nomogram for predicting metastatic LN status contained predictors of age, metastatic LNs by Faster R‐CNN and differentiation degrees of tumors, with areas under the curves (AUCs) of 0.862 (95% CI: 0.816‐0.909) and 0.920 (95% CI: 0.876‐0.964) in the training and validation sets, respectively. The Faster R‐CNN nomogram for predicting LN metastasis degree contained predictors of metastatic LNs by Faster R‐CNN and differentiation degrees of tumors, with AUCs of 0.859 (95% CI: 0.804‐0.913) and 0.886 (95% CI: 0.822‐0.950) in the training and validation sets, respectively. Calibration plots and decision curve analyses demonstrated good calibrations and clinical utilities. The two nomograms were used jointly as a kit for predicting metastatic LNs.ConclusionThe Faster R‐CNN nomogram kit exhibits excellent performance in discrimination, calibration, and clinical utility and is convenient and reliable for predicting metastatic LNs preoperatively.Clinical trial registration: ChiCTR‐DDD‐17013842.
Recent Advances in Applying Carbonyl‐stabilized Phosphorus Ylides for Catalysis
Authors: Shi Yang , Pan Bo‐Wen , Yu Jin‐Sheng , Zhou Ying , Zhou Jian 
Published: September 2020

AbstractThe exploration of new catalytic properties of the known functionalities would facilitate the exploitation of new ligands and/or organocatalysts that are able to achieve reactivity and selectivity unattainable by known ones. In this context, carbonyl‐stabilized phosphorus ylides have emerged as a type of novel ligand motifs and organocatalysts, exhibiting versatile catalytic activity towards some important organic reactions such as cross‐couplings, cyanation, CO2 fixation. This Minireview summarizes these recent advances, highlights the advantages and limitations, and outlines synthetic opportunities still open for further investigation.
Regioselective Gas‐Phase n‐Butane Transfer Dehydrogenation via Silica‐Supported Pincer‐Iridium Complexes
Authors: Sheludko Boris , Castro Cristina F. , Khalap Chaitanya A. , Emge Thomas J. , Goldman Alan S. , Celik Fuat E. 
Published: September 2020

AbstractThe production of olefins via on‐purpose dehydrogenation of alkanes allows for a more efficient, selective and lower cost alternative to processes such as steam cracking. Silica‐supported pincer‐iridium complexes of the form [(≡SiO−R4POCOP)Ir(CO)] (R4POCOP=κ3‐C6H3‐2,6‐(OPR2)2) are effective for acceptorless alkane dehydrogenation, and have been shown stable up to 300 °C. However, while solution‐phase analogues of such species have demonstrated high regioselectivity for terminal olefin production under transfer dehydrogenation conditions at or below 240 °C, in open systems at 300 °C, regioselectivity under acceptorless dehydrogenation conditions is consistently low. In this work, complexes [(≡SiO−tBu4POCOP)Ir(CO)] (1) and [(≡SiO−iPr4PCP)Ir(CO)] (2) were synthesized via immobilization of molecular precursors. These complexes were used for gas‐phase butane transfer dehydrogenation using increasingly sterically demanding olefins, resulting in observed selectivities of up to 77 %. The results indicate that the active site is conserved upon immobilization.
A Local D4h Symmetric Dysprosium(III) Single‐Molecule Magnet with an Energy Barrier Exceeding 2000 K**
Authors: Ding Xia‐Li , Zhai Yuan‐Qi , Han Tian , Chen Wei‐Peng , Ding You‐Song , Zheng Yan‐Zhen 
Published: September 2020

AbstractThree six‐coordinate DyIII single‐molecule magnets (SMMs) [Dy(OtBu)2(L)4]+ with local D4h symmetry are obtained by optimizing the equatorial ligands. One of the compounds with L=4‐phenylpyridine shows an energy barrier (Ueff) of 2075(11) K, which is the third largest Ueff, and the first Ueff>2000 K for SMMs with axial‐type symmetry so far. Ab initio analysis indicates that the exceptional uniaxial magnetic anisotropy is deeply related to the axially compressed octahedral geometry. This work provides a new insight into the local D4h symmetry for high‐performance SMMs.
Halogen‐Bonded BODIPY Frameworks with Tunable Optical Features**
Authors: Özcan Emrah , Dedeoglu Burcu , Chumakov Yuri , Gürek Ayşe Gül , Zorlu Yunus , Çoşut Bünyemin , Menaf Ayhan Mehmet 
Published: September 2020

AbstractThe ability to tune the optical features of BODIPY materials in the solid state is essential for their photorelated application and requires efficient control of the crystal packing. In this study, such control of BODIPY supramolecular assemblies was achieved by deliberate design and synthesis of a BODIPY containing a strong halogen‐bond (XB) acceptor (−NO2) and donor (I, Br) to mediate XB interactions. The di‐halogenated structures formed isostructural mono‐coordinate motif B3, B4 (1D tubular structure) and symmetric bifurcated motif B4‐II (1D zigzag chains structure) through N−O⋅⋅⋅I, Br XB interactions. These XB interactions promote singlet‐to‐triplet intersystem crossing and triplet‐to‐singlet reverse intersystem crossing due to partial delocalization of oxygen electrons onto Br and I, which leads to unexpected fluorescence enhancement of B4‐II. Finally, the indirect optical band gaps of B3, B4 and B4‐II were amenable to tuning in the range of 1.85–2.50  eV by XB‐driven crystal packings.
Anion Receptors for the Discrimination of ATP and ADP in Biological Media
Authors: Butler Stephen J. , Jolliffe Katrina A. 
Published: September 2020

AbstractThe design and synthesis of molecular receptors for the selective binding of nucleoside phosphate anions (e. g. ATP, ADP, GTP, GDP, UDP) in aqueous media at physiological pH is a valuable research endeavour, which could lead to new sensing tools for biomedical and drug discovery research. However, this target is very challenging due to similarities in anion size, structure and charge. This Minireview provides an account of the development of receptors capable of discriminating between ATP and ADP, and their utilisation in biological sensing applications. Particular focus is given to the application of receptors for the determination of ATP or ADP concentrations in biological media, tracking ATP levels (or the ATP/ADP ratio) in cells using fluorescence microscopy, or real‐time monitoring of enzyme reactions involving ATP and ADP in vitro.
Tandem Homometallic or Multimetallic Catalysis for Assembly of Base‐Modified Nucleosides
Authors: Shet Harshita , Bhilare Shatrughn , Sanghvi Yogesh S. , Kapdi Anant R. 
Published: September 2020

AbstractTandem catalysis has been at the forefront of synthesis in the past decade due to the reduction in the number of steps and purification needed for the synthesis of commercially relevant molecules. With the right combination of catalyst systems, which could be homometallic or multimetallic, one can construct complex structural motifs in a one‐pot procedure without the requirement for the isolation of the intermediates, reducing both reagent waste and time. Over the years, application of tandem catalysis has certainly extended towards arene and heteroarene motifs; nucleoside modification using such a strategy has been rare. In this regard, we would like to report herein the development of numerous homometallic and multimetallic tandem catalytic protocols for the modification of nucleosides, providing efficient access to a diverse range of molecules with promising fluorescent properties, as well as pharmaceutically relevant antiviral drugs such as FV‐100. © 2020 Wiley Periodicals LLC.Basic Protocol 1: Double tandem one‐pot Sonogashira/cyclization of 5‐IdU for the synthesis of FV‐100 and analogsBasic Protocol 2: Double tandem one‐pot Heck/Suzuki–Miyaura of 5‐IdU for the synthesis of fluorescent nucleoside analogsBasic Protocol 3: Double tandem one‐pot Suzuki–Miyaura cross‐coupling of 5‐IdU for the synthesis of fluorescent nucleoside analogsBasic Protocol 4: Double tandem one‐pot amination/amidation for the synthesis of Sangivamycin precursorBasic Protocol 5: Triple tandem one‐pot chemoselective etherification/Sonogashira coupling/cyclization for synthesis of BCNA analogsBasic Protocol 6: Triple tandem one‐pot sequential Heck/borylation/Suzuki‐Miyaura reaction
Histone Purification Combined with High‐Resolution Mass Spectrometry to Examine Histone Post‐Translational Modifications and Histone Variants in Caenorhabditis elegans
Authors: Millan‐Ariño Lluís , Yuan Zuo‐Fei , Oomen Marlies E. , Brandenburg Simone , Chernobrovkin Alexey , Salignon Jérôme , Körner Lioba , Zubarev Roman A. , Garcia Benjamin A. , Riedel Christian G. 
Published: September 2020

AbstractHistones are the major proteinaceous component of chromatin in eukaryotic cells and an important part of the epigenome, affecting most DNA‐related events, including transcription, DNA replication, and chromosome segregation. The properties of histones are greatly influenced by their post‐translational modifications (PTMs), over 200 of which are known today. Given this large number, researchers need sophisticated methods to study histone PTMs comprehensively. In particular, mass spectrometry (MS)−based approaches have gained popularity, allowing for the quantification of dozens of histone PTMs at once. Using these approaches, even the study of co‐occurring PTMs and the discovery of novel PTMs become feasible. The success of MS‐based approaches relies substantially on obtaining pure and well‐preserved histones for analysis, which can be difficult depending on the source material. Caenorhabditis elegans has been a popular model organism to study the epigenome, but isolation of pure histones from these animals has been challenging. Here, we address this issue, presenting a method for efficient isolation of pure histone proteins from C. elegans at good yield. Further, we describe an MS pipeline optimized for accurate relative quantification of histone PTMs from C. elegans. We alkylate and tryptically digest the histones, analyze them by bottom‐up MS, and then evaluate the resulting data by a C. elegans−adapted version of the software EpiProfile 2.0. Finally, we show the utility of this pipeline by determining differences in histone PTMs between C. elegans strains that age at different rates and thereby achieve very different lifespans. © 2020 The Authors.Basic Protocol 1: Large‐scale growth and harvesting of synchronized C. elegansBasic Protocol 2: Nuclear preparation, histone extraction, and histone purificationBasic Protocol 3: Bottom‐up mass spectrometry analysis of histone PTMs and histone variants
Development of near‐infrared reflectance spectroscopy calibration for sugar content in ground soybean seed using Perten DA7250 analyzer
Authors: Lord Nick , Shang Chao , Rosso Luciana , Zhang Bo 
Published: September 2020

AbstractThere is growing interest in developing calibrations for soybean [Glycine max (L.) Merr.] seed sugars on near‐infrared reflectance spectroscopy (NIRS) instruments to increase the efficiency of sugar profiling. In this study, a set of 253 samples from Virginia Tech's soybean germplasm with a wide range of sugar content were used to create prediction models for sucrose, raffinose, and stachyose in ground soybean seed on the Perten DA7250 NIRS instrument. Following acquisition of spectral data, seed sugars were extracted from ground samples and analyzed using high‐performance liquid chromatography (HPLC) to obtain reference data. Spectral and HPLC data were modeled using partial least squares regression (PLSR) on CAMO Unscrambler X software and internally cross‐validated using the same software. Resulting calibrations showed high quantitative accuracy with the coefficient of determination of calibration (R2C) = .901, the coefficient of determination of cross‐validation (R2CV) = .869, root mean squared error of calibration (RMSEC) = .516, and root mean squared error of cross‐validation (RMSECV) of .596 for sucrose and R2C = .911, R2CV = .891, RMSEC = .361, and RMSECV of .405 for stachyose. These calibrations appear suitable for use in breeding operations. Meanwhile, performance of the raffinose calibration remained poor with R2C = .568, R2CV = .476, RMSEC = .129, and RMSECV = .143. Alternative methods for more accurate and rapid quantification of raffinose concentration in soybean seed should be investigated.
Antiparasitic activities of novel pyrimidine N‐acylhydrazone hybrids
Authors: Poletto Julia , da Silva Michael J. V. , Jacomini Andrey P. , Bidóia Danielle L. , Volpato Hélito , Nakamura Celso Vataru , Rosa Fernanda A. 
Published: September 2020

AbstractIn this article, a series of 29 new pyrimidine N‐acylhydrazone hybrids were synthesized and evaluated in vitro against Leishmania amazonensis and Trypanosoma cruzi protozoa that cause the neglected diseases cutaneous leishmaniasis and Chagas disease, respectively. Eight of the target compounds showed significant antiprotozoal activities with IC50 values in 4.3–33.6 μM range. The more active compound 4f exhibited selectivity index greater than 15 and drug‐like properties based on Lipinski's rule.
Monitoring soil erosion on agricultural land: results and implications for the Rother valley, West Sussex, UK
Authors: Boardman John , Burt Tim , Foster Ian 
Published: September 2020

AbstractMonitoring has played a key role in understanding the rates, extent and frequency of erosion on agricultural land and this includes projects in Switzerland, Germany and the UK. In this case we focus on highly erodible soils in the Rother valley, West Sussex, southern England on which grow a range of arable crops throughout the year. Erosion rates and extent are high, particularly in response to exceptionally wet periods in the early winter. In the monitored period, rates on summer crops were relatively low due to an absence of intense summer storms. In the years 2015–2020, erosion was localized to where limited areas of bare ground coincided with heavy winter rainfall. Issues of river pollution, associated with excessive sedimentation, off‐site flooding and a high degree of connectivity between arable fields and the river, are of increasing concern. Mitigation measures need to be expanded to protect freshwater systems and properties. This study has implications for similar programmes in intensely farmed regions. © 2020 John Wiley & Sons, Ltd.
Application of Bioavailability Models to Derive Chronic Guideline Values for Nickel in Freshwaters of Australia and New Zealand
Authors: Stauber Jenny , Golding Lisa , Peters Adam , Merrington Graham , Adams Merrin , Binet Monique , Batley Graeme , Gissi Francesca , McKnight Kitty , Garman Emily , Middleton Ellie , Gadd Jennifer , Schlekat Chris 
Published: September 2020

Abstract
There has been an increased emphasis on incorporating bioavailability-based approaches into freshwater guideline value derivations for metals in the Australian and New Zealand water quality guidelines. Four bioavailability models were compared: the existing European biotic ligand model (European Union BLM) and a softwater BLM, together with 2 newly developed multiple linear regressions (MLRs)—a trophic level-specific MLR and a pooled MLR. Each of the 4 models was used to normalize a nickel ecotoxicity dataset (combined tropical and temperate data) to an index condition of pH 7.5, 6 mg Ca/L, 4 mg Mg/L, (i.e., approximately 30 mg CaCO3/L hardness), and 0.5 mg DOC/L. The trophic level-specific MLR outperformed the other 3 models, with 79% of the predicted 10% effect concentration (EC10) values within a factor of 2 of the observed EC10 values. All 4 models gave similar normalized species sensitivity distributions and similar estimates of protective concentrations (PCs). Based on the index condition water chemistry proposed as the basis of the national guideline value, a protective concentration for 95% of species (PC95) of 3 µg Ni/L was derived. This guideline value can be adjusted up and down to account for site-specific water chemistries. Predictions of PC95 values for 20 different typical water chemistries for Australia and New Zealand varied by &gt;40-fold, which confirmed that correction for nickel bioavailability is critical for the derivation of site-specific guideline values. Environ Toxicol Chem 2021;40:100–112. © 2020 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
Abstract
Derivation of bioavailability-based guidelines for nickel in freshwaters after normalization of ecotoxicity data using trophic level-specific multiple linear regression (MLRs). SSD = species sensitivity distribution.
Influence of sample size and analytic approach on stability and interpretation of brain‐behavior correlations in task‐related fMRI data
Authors: Grady Cheryl L. , Rieck Jenny R. , Nichol Daniel , Rodrigue Karen M. , Kennedy Kristen M. 
Published: September 2020

AbstractLimited statistical power due to small sample sizes is a problem in fMRI research. Most of the work to date has examined the impact of sample size on task‐related activation, with less attention paid to the influence of sample size on brain‐behavior correlations, especially in actual experimental fMRI data. We addressed this issue using two large data sets (a working memory task, N = 171, and a relational processing task, N = 865) and both univariate and multivariate approaches to voxel‐wise correlations. We created subsamples of different sizes and calculated correlations between task‐related activity at each voxel and task performance. Across both data sets the magnitude of the brain‐behavior correlations decreased and similarity across spatial maps increased with larger sample sizes. The multivariate technique identified more extensive correlated areas and more similarity across spatial maps, suggesting that a multivariate approach would provide a consistent advantage over univariate approaches in the stability of brain‐behavior correlations. In addition, the multivariate analyses showed that a sample size of roughly 80 or more participants would be needed for stable estimates of correlation magnitude in these data sets. Importantly, a number of additional factors would likely influence the choice of sample size for assessing such correlations in any given experiment, including the cognitive task of interest and the amount of data collected per participant. Our results provide novel experimental evidence in two independent data sets that the sample size commonly used in fMRI studies of 20–30 participants is very unlikely to be sufficient for obtaining reproducible brain‐behavior correlations, regardless of analytic approach.
Deglobalization and talent sourcing: Cross‐national evidence from high‐tech firms
Authors: Farndale Elaine , Thite Mohan , Budhwar Pawan , Kwon Bora 
Published: September 2020

AbstractAs corporate globalization is restricted through changes in macro‐environments, firms traditionally reliant on global talent pools are suffering. This is particularly true for high‐tech firms' seeking to source high‐skilled STEM (science, technology, engineering, and mathematics) talent. The aim of this study, in line with the special issue, is to explore the impact of macro‐level trends in national government policy and political climates on high‐tech firms seeking to source high‐skilled STEM talent. By applying coevolutionary reasoning, we develop propositions that link the macro environment with corporate strategizing. A multi‐respondent, qualitative research design is adopted, involving interviews and focus groups with 40 practitioners and industry experts. Through qualitative data analysis, we identify emergent adaptations to corporate talent sourcing activities for dealing with increasing STEM shortages linked to deglobalization. As the data highlight, the adaptations are a consequence of both internal strategic factors as well as external institutional forces and the interplay between the two. Implications for future research and practice are discussed.