bluuebunny/crossref_metadata_2025_split huggingface dataset:
A New Pressure‐induced Mechanism of Polyvinyl Chloride Pyrolysis with Formation of Nanodiamonds
Authors: Kondrin M. V. , Zibrov I. P. , Lyapin S. G. , Grigoriev Yu. V. , Khmelnitskiy R. A. , Ekimov E. A. 
Published: November 2020

AbstractApplication of high pressure to molecular compounds with high compressibility can initiate chemical reactions, unexpected under normal conditions. Here we present the evidence of pressure‐induced change in the mechanism of dehydrochlorination at polyvinyl chloride (PVC) pyrolysis. PVC pyrolysis was investigated at pressures from 2 to 9 GPa and temperatures up to 1600 °C. At critical pressures of 8–9 GPa, decomposition of PVC starts at 500 °C and results in formation of ultrasmall nanodiamonds. Based on density functional theory calculations, we show that intermolecular linking by single C−C bonds during dehydrochlorination is responsible for the scenario of carbonization, leading to nanodiamonds formation. At decreased pressure, carbonized product consists mainly of graphite‐like carbon, implying that high‐pressure intermolecular dehydrochlorination of PVC becomes inferior to “normal”, intramolecular one. Our study suggests that at low pressures, random intermolecular linking of PVC with formation of single HCl molecules may trigger “normal”, HCl‐catalyzed dehydrochlorination.
An Exotic Layered Compound Consisting of Interconnected Arsenato‐Polyoxovanadate Clusters: Thermal and Magnetic Properties and Liquid Phase Exfoliation
Authors: Mahnke Lisa K. , Stehlíková Gabriela , Synnatschke Kevin , Backes Claudia , Näther Christian , Bensch Wolfgang 
Published: November 2020

AbstractThe compound {[Mn(teta)]4V16As4O42(H2O)}n ⋅ 10 H2O (teta=triethylenetetraamine) was synthesized under solvothermal conditions. The crystal structure consists of layers composed of {V16As4O42} moieties joined by O−Mn−O bridges. The crystal water molecules can be thermally removed and they are reintegrated in humid atmosphere. The water sorption occurs in two steps indicating differing strengths of hydrogen bonding interactions. Investigations of the magnetic properties present evidence that the antiferromagnetic exchange interactions between the spins of the Mn2+ and of the V4+ cations are relatively strong. The magnetocaloric effect could be observed but is relatively small due to the antiferromagnetic exchange. Using liquid phase exfoliation, small crystallites with thicknesses as low as 10 nm could be obtained, while larger crystallites exhibit thicknesses of 20–40 nm.
Thermal behavior of Mg−Ni‐phyllosilicate nanoscrolls and performance of the resulting composites in hexene‐1 and acetone hydrogenation
Authors: Khrapova Ekaterina K. , Ugolkov Valery L. , Straumal Elena A. , Lermontov Sergey A. , Lebedev Vasily A. , Kozlov Daniil A. , Kunkel Tatyana S. , Nominé Alexandre , Bruyere Stephanie , Ghanbaja Jaafar , Belmonte Thierry , Krasilin Andrei A. 
Published: November 2020

AbstractHere we report on the thermal properties of Mg−Ni‐phyllosilicate nanoscrolls as a promising precursor for production of Ni/silicate composite catalysts. Spontaneous scrolling of the phyllosilicate layer originating from size difference between metal‐oxygen and silica sheets provides high surface area of the catalyst. Metal nanoparticles can be obtained directly from the matrix by H2 reduction. The phyllosilicate structure passed through a number of transformations including partial dehydroxylation with formation of sepiolite‐like phase followed by silicate or oxide crystallization. Temperature ranges of these transitions overlapped with the reduction process sophisticating the H2 consumption profiles. In particular, some amount of Ni2+ got sealed up by the sepiolite structural features, that opened a path for the tuning of Ni0 : Ni2+ ratio of the catalyst. An increase of Ni content in the system yielded a decrease in the metal nanoparticles sizes due to both high intensity of nucleation and type of residual matrix. Ni nanoparticles size distribution and specific surface area of the composite catalysts governed conversion rate of hexene‐1 and acetone hydrogenation. In the view of the turnover frequency MgNi2Si2O5(OH)4 precursors were slightly more preferable than pure Ni3Si2O5(OH)4.
Hypertrophic scars and keloids—Treatment with fractional lasers
Authors: Aristizabal Miguel , Ayala‐Bernal Diana 
Published: November 2020

AbstractHypertrophic scars and keloids are frequent causes of dermatological consultation that impair function and cosmesis. Besides traditional therapies, lasers, and particularly fractional lasers (FLs), have emerged as readily available instruments to treat a variety of dermatological and aesthetic ailments including scars. In this review, the use of FLs in the treatment of hypertrophic and keloid scars is summarized in detail. Practitioners should be aware of the use of lasers as key devices in the treatment protocols of hypertrophic and keloid scars.
Mediators of change in cognitive behavior therapy and interpersonal psychotherapy for eating disorders: A secondary analysis of a transdiagnostic randomized controlled trial
Authors: Sivyer Katy , Allen Elizabeth , Cooper Zafra , Bailey‐Straebler Suzanne , O'Connor Marianne E. , Fairburn Christopher G. , Murphy Rebecca 
Published: November 2020

AbstractObjectiveUnderstanding the mechanisms of action of psychological treatments is a key first step in refining and developing more effective treatments. The present study examined hypothesized mediators of change of enhanced cognitive behavior therapy (CBT‐E) and interpersonal psychotherapy for eating disorders (IPT‐ED).MethodA series of mediation studies were embedded in a randomized controlled trial (RCT) comparing 20 weeks of CBT‐E and IPT‐ED in a transdiagnostic, non‐underweight sample of patients with eating disorders (N = 130) consecutively referred to the service. Three hypothesized mediators of change in CBT‐E (regular eating, weighing frequency, and shape checking) and the key hypothesized mediator of IPT‐ED (interpersonal problem severity) were studied.ResultsThe data supported regular eating as being a mediator of the effect of CBT‐E on binge‐eating frequency. The findings were inconclusive regarding the role of the other putative mediators of the effects of CBT‐E; and were similarly inconclusive for interpersonal problem severity as a mediator of the effect of IPT‐ED.DiscussionThis research highlights the potential benefits of embedding mediation studies within RCTs to better understand how treatments work. The findings supported the role of regular eating in reducing patients' binge‐eating frequency. Other key hypothesized mediators of CBT‐E and IPT‐ED were not supported, although the data were not inconsistent with them. Key methodological issues to address in future work include the need to capture both behavioral and cognitive processes of change in CBT‐E, and identifying key time points for change in IPT‐ED.
Mock clinical testing in the validation of fluid‐phase biomarkers for head and neck carcinoma diagnosis: Scoping review
Authors: Adeoye John , Wan Chi Ching Joan , Thomson Peter 
Published: November 2020

AbstractThis review sought to determine the range and nature of prospective‐sampling and blinding methods for validating nonviral biofluid markers diagnostic of head and neck carcinomas. Electronic database searching was conducted to identify studies published in English from January 1, 2009 to August 1, 2020. Sixteen studies from 17 articles published between 2011 and 2020 were included in this review. We found that about 3 out of 100 studies utilized at least one of the mock testing approaches for biomarker validation. Protein, mRNA, and metabolomic markers also represented the only groups whose validation has been attempted using these methods. Furthermore, studies that utilized both methods were found to have lower bias concerns on the quality assessment of diagnostic accuracy studies (QUADAS‐2) tool. Overall, there is a need to include these protocols in research endeavours verifying diagnostic biomarkers for head and neck carcinomas following the preliminary establishment of their classification accuracy.
Health promotion competencies for promoting child‐oral health: Victorian multidisciplinary workforce perspectives
Authors: Lang Adina Y. , Carpenter Lauren M. , de Silva Andrea M. , Kearney Susan L. , Hegde Shalika 
Published: November 2020

AbstractIssue addressedPopulation oral health (OH) improvements depend on successful, coordinated execution of oral health promotion (OHP) programs by both oral and general health professionals with key competencies (skills, abilities, knowledge and values). This study explored multidisciplinary professionals’ perspectives of the competencies required for the successful implementation of a community‐based OHP program called Smiles 4 Miles (S4M) in early childhood settings in Victoria, Australia.MethodsConvenience sampling was used to recruit multidisciplinary professionals working in the S4M early childhood health promotion program in Victoria. Semi‐structured focus groups were conducted with program managers/coordinators (n = 26) from 21 S4M sites and the state‐wide program coordination team (n = 5). Focus groups explored OHP competency needs, capacity to promote child OH and strategies for enhancing OHP competencies. The competencies identified through focus groups were then compared to the International Union for Health Promotion and Education (IUHPE) competencies framework.ResultsStrategies to enhance individual and organisational OHP competencies included intersectoral collaborations; working in multidisciplinary teams; support networks and partnerships; sharing skills and expertise between health professionals. The OHP competencies identified by the participants were consistent with key IUHPE domains including ethical values and health promotion knowledge base underpinning, enabling change, advocacy for health, mediating through partnerships, communication, leadership, assessment, planning, implementation, evaluation and research.ConclusionA multidisciplinary workforce based in community settings can play key and complementary roles in OHP and widen avenues for oral disease prevention.So what?Integrated collaborative workforce models involving multidisciplinary professionals beyond the OH sector can more effectively support efforts to address the burden of oral disease.
Tie2‐expressing monocytes as a novel angiogenesis‐related cellular biomarker for non‐small cell lung cancer
Authors: Xue Rui , Sheng Yuqiao , Duan Xixi , Yang Yang , Ma Shengli , Xu Jingjing , Wei Na , Shang Xiaoping , Li Feng , Wan Jiajia , Qin Zhihai 
Published: November 2020

AbstractTo investigate the clinical value of Tie2‐expressing monocytes (TEMs) in the early diagnosis of lung cancer and assess its correlation with angiogenesis, a total of 184 patients with non‐small cell lung cancer (NSCLC), 101 patients with benign pulmonary disease (BPD), and 77 healthy controls were enrolled in our study. The distribution of TEMs in lung tissue was determined by immunofluorescence staining. Lung microvascular density was assessed by immunohistochemical staining. Receiver‐operating characteristic (ROC) curve analysis was performed to assess the diagnostic value of TEM frequency. Patients with NSCLC were followed up for 26 months. We found that the TEM frequency in peripheral blood monocytes of patients with NSCLC was significantly greater than that in patients with BPD and healthy controls. TEM frequency showed a correlation with NSCLC recurrence. The majority of TEMs in tumor tissues were localized around blood vessels; tumoral TEM frequency showed a positive correlation with microvascular density. High percentage of TEMs in the peripheral blood was associated with poor overall survival. ROC curve analysis revealed the potential diagnostic value of circulating TEM frequency in NSCLC. Thus, we believe that TEM frequency is related to angiogenesis in tumor tissues and may serve as a diagnostic marker for NSCLC.
Early diagnosis of breast cancer from exhaled breath by gas chromatography‐mass spectrometry (GC/MS) analysis: A prospective cohort study
Authors: Zhang Yu , Guo Lei , Qiu Zhongzhi , Lv Yang , Chen Guangmin , Li Enyou 
Published: November 2020

AbstractBackgroundIt has proved that there is an association between cancer and volatile organic compounds (VOCs) of exhaled breath. This study targets on verifying the existence of specific VOCs in breathing in breast cancer patients, especially those with ductal carcinoma in situ (DCIS).MethodsThere were a total of 203 participants included in the final analysis, which included 71 (35.0%) patients with histologically confirmed breast cancer (including 13 with DCIS, 31 with lymph node metastasis‐negative status, and 27 with lymph node metastasis‐positive status), 78 (38.4%) healthy volunteers, and 54 (26.6%) patients with histologically confirmed gastric cancer. Gas chromatography‐mass spectrometry and solid‐phase microextraction were used to analyze the breath samples for the presence of VOCs.ResultsThere were significant differences in the volatile organic metabolites between the DCIS, lymph node metastasis‐negative breast cancer, and lymph node metastasis‐positive breast cancer groups compared with the healthy controls as well as between the breast cancer and gastric cancer patients. An overlapping set of seven VOCs, including (S)‐1,2‐propanediol, cyclopentanone, ethylene carbonate, 3‐methoxy‐1,2‐propanediol, 3‐methylpyridine, phenol, and tetramethylsilane, was significantly different between the breast cancer patients and healthy individuals as well as between the breast cancer and gastric cancer patients. The combination of these seven compounds was considered as a biomarker for breast cancer. The sensitivity for predicting DCIS by this set of seven compounds was determined to be 80.77%, and the specificity was determined to be 100%.ConclusionsThis set of seven breast cancer‐specific VOCs can be regarded as one particular expiratory marker for DCIS and will help to establish new screening methods for early breast cancer.
Directional liquefaction of lignocellulose in 1,4‐dioxane–ethanol–formic acid co‐solvents
Authors: Wu Zhen , Wang Fei , Hu Lei , Jiang Yetao , Wang Xiaoyu , Xu Jiaxing 
Published: November 2020

AbstractBACKGROUNDLiquefaction has been considered to be a promising way to convert lignocellulosic biomass to high‐energy‐density and high‐grade liquid fuel. Generally, mixed solvents are more effective for biomass liquefaction than a single solvent because of the synergistic effect among the components of the mixture solvent. 1,4‐Dioxane, ethanol and formic acid with low boiling points are frequently used to liquefy biomass, although biomass liquefaction in recyclable 1,4‐dioxane–ethanol–formic acid co‐solvents (DEFCS) has not been investigated. This study aimed to evaluate the liquefaction ability, feedstock adaptability and recyclability of DEFCS and provide a reference for industrial application.RESULTSThe excellent liquefaction ability of the designed DEFCS was verified using various lignocellulosic biomass as feedstocks. Corn straw, corncob, bamboo and poplar could be efficaciously liquefied in DEFCS; moreover, herbaceous plants were more readily liquefied in DEFCS than woody plants. A low residue yield of 1.79% could be achieved when corn straw was liquefied in the ternary mixed solvents (25:25:9, v/v/v) at 250 °C for 120 min. Tetrahydrofurfuryl alcohol with a content of 29.33% and 4‐ethylphenol with a content of 11.08% were the main components of ethyl acetate‐soluble products (EASP) in bio‐oil, illustrating the directional conversion of corn straw by liquefaction. DEFCS exhibited good recycling potential and successive use for four times was feasible.CONCLUSIONThe results were indicative of favorable liquefaction ability, feedstock adaptability and recyclability of the complex solvents. © 2020 Society of Chemical Industry (SCI)
Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation
Authors: Pelucchi Matteo , Cavallotti Carlo , Frassoldati Alessio , Ranzi Eliseo , Glarborg Peter , Faravelli Tiziano 
Published: November 2020

AbstractThis work presents a comprehensive kinetic modeling study of the pyrolysis and oxidation of chloromethane. Theoretical calculations were performed for the decomposition reaction CH3Cl + M = CH3 + Cl + M and for a set of relevant H‐abstraction reactions (CH3Cl + R, R = Cl, Ḣ, ȮH, HȮ2, O2, Ö, ĊH3, Ċ2H3, Ċ2H5; CH4 + Cl, C2H6 + Cl, C2H4 + Cl, C2H2 + Cl). Comparison with previous experimental or theoretical determinations, when available, proved the appropriateness of the adopted protocols and the accuracy of the calculated rate constants. Previously developed subsets for CH3Cl and HCl/Cl2 were updated with the theoretical rate constants and combined with the CRECK C1–C3 mechanism, yielding a kinetic mechanism consisting of 143 species and 2347 reactions. The validation was performed through comparison with all the pyrolysis and oxidation measurements available for pure CH3Cl and its mixtures with CH4, H2, and CO/H2O. The kinetic discussion highlights the role of key reaction steps that have been theoretically investigated in this work and in previous efforts and sheds light on additional reaction pathways needing better assessments.
ARPM‐net: A novel CNN‐based adversarial method with Markov random field enhancement for prostate and organs at risk segmentation in pelvic CT images
Authors: Zhang Zhuangzhuang , Zhao Tianyu , Gay Hiram , Zhang Weixiong , Sun Baozhou 
Published: November 2020

PurposeThe research is to develop a novel CNN‐based adversarial deep learning method to improve and expedite the multi‐organ semantic segmentation of CT images and to generate accurate contours on pelvic CT images.MethodsPlanning CT and structure datasets for 120 patients with intact prostate cancer were retrospectively selected and divided for tenfold cross‐validation. The proposed adversarial multi‐residual multi‐scale pooling Markov random field (MRF) enhanced network (ARPM‐net) implements an adversarial training scheme. A segmentation network and a discriminator network were trained jointly, and only the segmentation network was used for prediction. The segmentation network integrates a newly designed MRF block into a variation of multi‐residual U‐net. The discriminator takes the product of the original CT and the prediction/ground‐truth as input and classifies the input into fake/real. The segmentation network and discriminator network can be trained jointly as a whole, or the discriminator can be used for fine‐tuning after the segmentation network is coarsely trained. Multi‐scale pooling layers were introduced to preserve spatial resolution during pooling using less memory compared to atrous convolution layers. An adaptive loss function was proposed to enhance the training on small or low contrast organs. The accuracy of modeled contours was measured with the dice similarity coefficient (DSC), average Hausdorff distance (AHD), average surface Hausdorff distance (ASHD), and relative volume difference (VD) using clinical contours as references to the ground‐truth. The proposed ARPM‐net method was compared to several state‐of‐the‐art deep learning methods.ResultsARPM‐net outperformed several existing deep learning approaches and MRF methods and achieved state‐of‐the‐art performance on a testing dataset. On the test set with 20 cases, the average DSC on the prostate, bladder, rectum, left femur, and right femur were 0.88 (0.11), 0.97 (0.07), 0.86 (0.12), 0.97 (0.01), and 0.97 (0.01), respectively. The average HD (mm) on these organs were 1.58 ( 1.77), 1.91 (1.29), 3.14 (2.39), 1.76 (1.57), and 1.92 (1.01). The average surface HD (mm) on these organs are 2.11 (2.03), 2.36 (2.43), 3.05 (2.11), 1.99 (1.66), and 2.00 (2.07).ConclusionARPM‐net was designed for the automatic segmentation of pelvic CT images. With adversarial fine‐tuning, ARPM‐net produces state‐of‐the‐art accurate contouring of multiple organs on CT images and has the potential to facilitate routine pelvic cancer radiation therapy planning process.
Frontotemporal dementia‐linked P112H mutation of TDP‐43 induces protein structural change and impairs its RNA binding function
Authors: Agrawal Sashank , Jain Monika , Yang Wei‐Zen , Yuan Hanna S. 
Published: November 2020

AbstractTDP‐43 forms the primary constituents of the cytoplasmic inclusions contributing to various neurodegenerative diseases, including amyotrophic lateral sclerosis and frontotemporal dementia (FTD). Over 60 TDP‐43 mutations have been identified in patients suffering from these two diseases, but most variations are located in the protein's disordered C‐terminal glycine‐rich region. P112H mutation of TDP‐43 has been uniquely linked to FTD, and is located in the first RNA recognition motif (RRM1). This mutation is thought to be pathogenic, but its impact on TDP‐43 at the protein level remains unclear. Here, we compare the biochemical and biophysical properties of TDP‐43 truncated proteins with or without P112H mutation. We show that P112H‐mutated TDP‐43 proteins exhibit higher thermal stability, impaired RNA‐binding activity, and a reduced tendency to aggregate relative to wild‐type proteins. Near‐UV CD, 2D‐nuclear‐magnetic resonance, and intrinsic fluorescence spectrometry further reveal that the P112H mutation in RRM1 generates local conformational changes surrounding the mutational site that disrupt the stacking interactions of the W113 side chain with nucleic acids. Together, these results support the notion that P112H mutation of TDP‐43 contributes to FTD through functional impairment of RNA metabolism and/or structural changes that curtail protein clearance.
Evidence of the presence of minor tautomeric forms in selected nitroanilines
Authors: Colasurdo Diego D. , Pila Matías N. , Laurella Sergio L. , Allegretti Patricia E. , Ruiz Danila L. 
Published: November 2020

RationaleNitroanilines can exist in several tautomeric forms: nitro‐amino, nitro‐imino, and aci‐imino. The importance of evaluating minor tautomeric species comes from the fact that even less abundant tautomers have been proved to play important roles in reaction mechanisms.MethodsElectron ionization mass spectra of the pesticide Pendimethalin and four related nitroanilines were recorded at 70 eV to find information about the presence of minor tautomeric forms in the gas phase. The existence of the possible tautomers was evaluated by studying specific fragmentation pathways, which were confirmed by tandem mass spectrometry (MS/MS) experiments. Further supporting information was obtained by studying the structures of some intermediate compounds by theoretical calculations at the B3LYP 6‐311++G(d,p) level.ResultsThe mass spectrum of Pendimethalin suggests the coexistence of the nitro‐amine tautomer (the most stable form) with four possible less stable tautomers in equilibrium. The fragmentation routes were used to explain analogous peaks in two related compounds. However, the spectra of two other related compounds that cannot follow the proposed route of fragmentation for nitro‐imine tautomers do not show the analogous peak. Theoretical calculations were used to correlate the precursor cation with the proposed fragmentation pathway.ConclusionsBy the study of mass spectra and proposed fragmentation pathways it can be concluded that, although the nitro‐amine is the most abundant species within the system, minor tautomers (nitro‐imine and aci‐imine) coexist in the gas phase.