bluuebunny/crossref_metadata_2025_split huggingface dataset:
Toward the comprehensive calculations on the relationship between 1H, 13C, 31P chemical shifts, 2JPH, and the bonding structure of different phosphoryl benzamides
Authors: Gholivand Khodayar , Maghsoud Yazdan , Hosseini Mahdieh , Kahnouji Mohammad 
Published: December 2018

AbstractA comprehensive investigation was performed on 1H, 13C, and 31P nuclear magnetic resonance (NMR) chemical shifts (CSs) of phosphoryl benzamide derivatives (C6H5C(O)NHP(O)R1R2), (R1, R2 = aziridine [L1], azetidine [L2], pyrrolidine [L3], piperidine [L4], azepane [L5], 4‐methylpiperidine [L6], propane‐2‐amine [L7], and 2‐methylpropane‐2‐amine [L8]) by the gauge‐independent atomic orbital method (GIAO) to find the most accordant level of theory with the experimental values. To achieve this goal, all the structures were optimized using the B3LYP, BP86, PBE1PBE, M06‐2X, MPWB1K, and MP2 methods with 6–31+G* basis set. Computed structural parameters demonstrate that BP86 has the best agreement to the experimental values between the other methods. The def2‐TZVP and aug‐cc‐pVDZ basis sets were also employed to inspect the effect of different types of basis sets with higher polarization and diffuse functions. The correlation between the empirical and computational values attests that 6–31+G* basis set is the optimum case regarding minimization of the costs and results. The comparison between calculated and experimental CSs at all mentioned combinations illustrated that in accordance with structural results, the best level of theory in CSs is also BP86/6–31+G*. Besides, 2JPH values were computed with an acceptable agreement to experimental data at the optimum level of theory. The dependency between 2JPH and the bonding structure of studied ligands was also scrutinized by the Natural Bond Orbital (NBO) analysis that interprets the relationship between the electronic properties and 2JPH values.
Magnetic resonance fingerprinting with dictionary‐based fat and water separation (DBFW MRF): A multi‐component approach
Authors: Cencini Matteo , Biagi Laura , Kaggie Joshua D. , Schulte Rolf F. , Tosetti Michela , Buonincontri Guido 
Published: December 2018

PurposeTo obtain a fast and robust fat‐water separation with simultaneous estimation of water T1, fat T1, and fat fraction maps.MethodsWe modified an MR fingerprinting (MRF) framework to use a single dictionary combination of a water and fat dictionary. A variable TE acquisition pattern with maximum TE = 4.8 ms was used to increase the fat–water separability. Radiofrequency (RF) spoiling was used to reduce the size of the dictionary by reducing T2 sensitivity. The technique was compared both in vitro and in vivo to an MRF method that incorporated 3‐point Dixon (DIXON MRF), as well as Cartesian IDEAL with different acquisition parameters.ResultsThe proposed dictionary‐based fat–water separation technique (DBFW MRF) successfully provided fat fraction, water, and fat T1, B0, and B1+ maps both in vitro and in vivo. The fat fraction and water T1 values obtained with DBFW MRF show excellent agreement with DIXON MRF as well as with the reference values obtained using a Cartesian IDEAL with a long TR (concordance correlation coefficient: 0.97/0.99 for fat fraction–water T1). Whereas fat fraction values with Cartesian IDEAL were degraded in the presence of T1 saturation, MRF methods successfully estimated and accounted for T1 in the fat fraction estimates.ConclusionThe DBFW MRF technique can successfully provide T1 and fat fraction quantification in under 20 s per slice, intrinsically correcting T1 biases typical of fast Dixon techniques. These features could improve the diagnostic quality and use of images in presence of fat.
Disease duration and disability in dysfeRlinopathy can be described by muscle imaging using heatmaps and random forests
Authors: Gómez‐Andrés David , Díaz Jorge , Munell Francina , Sánchez‐Montáñez Ángel , Pulido‐Valdeolivas Irene , Suazo Lionel , Garrido Cristián , Quijano‐Roy Susana , Bevilacqua Jorge A. 
Published: December 2018

ABSTRACTIntroduction: The manner in which imaging patterns change over the disease course and with increasing disability in dysferlinopathy is not fully understood.Methods: Fibroadipose infiltration of 61 muscles was scored based on whole‐body MRI of 33 patients with dysferlinopathy and represented in a heatmap. We trained random forests to predict disease duration, Motor Function Measure dimension 1 (MFM‐D1), and modified Rankin scale (MRS) score based on muscle scoring and selected the most important muscle for predictions.Results: The heatmap delineated positive and negative fingerprints in dysferlinopathy. Disease duration was related to infiltration of infraspinatus, teres major–minor, and supraspinatus muscles. MFM‐D1 decreased with higher infiltration of teres major–minor, triceps, and sartorius. MRS related to infiltration of vastus medialis, gracilis, infraspinatus, and sartorius.Discussion: Dysferlinopathy shows a recognizable muscle MRI pattern. Fibroadipose infiltration in specific muscles of the thigh and the upper limb appears to be an important marker for disease progression. Muscle Nerve 59:436–444, 2019
Using Ultrasonic Telemetry to Evaluate Paddlefish Spawning Behavior in Harry S. Truman Reservoir, Missouri
Authors: Schwinghamer Christopher W. , Tripp Sara , Phelps Quinton E. 
Published: December 2018

Abstract
Large-river fishes (e.g., sturgeons [Acipenseridae] and Paddlefish Polyodon spathula) that inhabit reservoir systems are potentially unable to sense environmental cues that elicit typical life history behaviors. These cues can be masked by altered hydrology and temperature regimes. In many reservoirs throughout North America, Paddlefish populations are potentially affected by these unnatural conditions. In an attempt to understand and identify the potential mechanisms that limit Paddlefish reproduction in reservoir systems, we selected Harry S. Truman Reservoir (Truman Lake), Missouri, as our study area of focus. This population is supplemented by stocking, and although anecdotal evidence of potential natural reproduction exists, spawning has never been documented. We implanted ultrasonic transmitters into 113 reproductively mature Paddlefish, and the movements of these fish were tracked over 2 years. Paddlefish migratory behavior was significantly related to water temperature and gauge height, and differences in movement behaviors existed between sexes. Spring aggregations were located in the riverine portion of the Osage River, and embryos and larvae were sampled in 2015 and 2016 near said aggregations. Using acoustic telemetry and egg mats, we acquired evidence suggesting that the Truman Lake Paddlefish are spawning. Our technique can likely be applied to determine spawning locations for Paddlefish inhabiting other large reservoirs.
Applications of Ant Colony Optimization in determination of source parameters from total gradient of potential fields
Authors: Srivastava Shalivahan , Datta Debanjan , Agarwal B.N.P , Mehta Suman 
Published: December 2018

ABSTRACTA unified interpretation technique, based on the computation of total gradient from first order horizontal and vertical derivatives of a measured anomaly, namely, magnetic, gravity or self‐potential, can be used to determine horizontal location, depth, and the nature of the causative source geometry. The total gradient, in general, may exhibit several symmetrical bell‐shaped functions of different magnitudes and with different decay rates ‐termed as ‘source geometry factor’ to describe the nature of the causative sources. ‐values have been presented for idealized source geometries producing three different types of measurements (anomalies). The non‐linear inversion of the total gradient with multiple sources of different geometries is accomplished through Ant Colony Optimization (ACO) – a technique with only a few demonstrated applications in geophysical problems. We have also implemented the ACO which, in its original form, is suitable for discrete space or combinatorial optimization in a continuous model space using decimal coding. Moreover, unlike conventional techniques based on pre‐specified moving/ fixed data length windows, the proposed technique uses much of the total gradient data points except at the ends of the profile (where error in the total gradient can be large). The presence of singularity in the Euler technique in the analysis of a gravity anomaly over a thick faulted slab has been overcome by the total gradient ACO method. A procedure has also been formulated for analysing gravity and reduced to pole (RTP) total field magnetic anomalies over spherical and vertical cylindrical source geometries. To evaluate the efficacy of the proposed technique, ACO results are compared with other modern techniques, namely, Particle Swarm Optimization (PSO), Enhanced Local Wavenumber (ELW) and the Euler method through simulated data contaminated with random noise and three field examples. This study has revealed that the total gradient ACO technique leads to better convergence towards the global minimum and also better inversion results than those obtained by the PSO and other techniques mentioned above. Unlike the ELW and Euler techniques, the total gradient analysis provides enhanced resolution for interfering sources.
Hypoplastic nasal bone: A potential marker for facial dysmorphism associated with pathogenic copy number variants on microarray
Authors: Gu Ying Zhi , Nisbet Deborah L. , Reidy Karen L. , Palma‐Dias Ricardo 
Published: December 2018

AbstractObjectivesTo compare the frequency of abnormal genetic diagnoses spanning a period before and after the availability of chromosomal microarray analysis (CMA). We hypothesised that microarray would provide additional clinically relevant information in cases of isolated hypoplastic nasal bone.MethodFetuses with ultrasound‐detected hypoplastic nasal bone (absent or <2.5th percentile in length) between 16 and 37 weeks' gestation over a 10‐year period were analysed retrospectively.ResultsA total of 118 cases of hypoplastic nasal bone met the inclusion criteria. A pathogenic or potentially pathogenic karyotype was detected more frequently in the era where CMA was available (31/60, 52% vs 19/58, 33%). Of these, 25 cases (42%) had common aneuploidies, and six cases (10%) had clinically relevant copy number variants (CNVs). A clinically relevant CNV was detected in two fetuses that presented with isolated hypoplastic nasal bone on initial ultrasound.ConclusionIn addition to its known association with trisomy 21, a hypoplastic nasal bone may be an objective marker of facial dysmorphism associated with clinically relevant CNVs. Our results support consideration of invasive testing with microarray for pregnancies in which a hypoplastic nasal bone has been diagnosed on ultrasound irrespective of a low‐risk screening result for common chromosomal abnormalities.
Endurance of gel‐filled silicone breast implants as a function of maximum load in cyclic compression tests
Authors: von Hanstein Harald , Horch Raymund E , Schubert Dirk W 
Published: December 2018

AbstractThe mechanical behaviour of gel‐filled silicone breast implants is examined under compressive load. First the implants are tested by applying various loads in a repetitive fashion until shell rupture occurs. Subsequently the results are presented allowing an assessment of the correlation between the number of loading cycles and the maximum compressive load. Finally it is possible to estimate the endurance of the silicone breast implants. Using a power law, a correlation between endurance and maximum load is revealed. © 2018 Society of Chemical Industry
Polyurethane coatings: a perfect product class for the design of modern automotive clearcoats
Authors: Groenewolt Matthijs 
Published: December 2018

AbstractThis paper gives a brief background of 2 K polyurethane coatings for automotive exterior application. Basic properties that make this class of raw materials such an important and successful one are described. Additionally, a helpful method for characterization of basic mechanical parameters is given and chemical strategies for improving the mechanical strength of this type of coating are reviewed. © 2018 Society of Chemical Industry
Vero Cell Proteomic Changes Induced by Zika Virus Infection
Authors: Glover Kathleen K. M. , Gao Ang , Zahedi‐Amiri Ali , Coombs Kevin M. 
Published: December 2018

AbstractThe re‐emergence and the recent spread of the Zika virus (ZIKV) has raised significant global concerns due to lack of information in patient diagnosis and management. Thus, in addition to gaining more basic information about ZIKV biology, appropriate interventions and management strategies are being sought to control ZIKV‐associated diseases and its spread. This study's objective is to identify host cell proteins that are significantly dysregulated during ZIKV infection. SOMAScan, a novel aptamer‐based assay, is used to simultaneously screen >1300 host proteins to detect ZIKV‐induced host protein dysregulation at multiple time points during infection. A total of 125 Vero cell host proteins, including cytokines such as CXCL11 and CCL5, interferon stimulated gene 15, and translation initiation factors EIF5A and EIF4G2, are significantly dysregulated after ZIKV infection. Bioinformatic analyses of 77 host proteins, that are significantly dysregulated ≥1.25‐fold, identify several activated biological processes, including the JAK/STAT, Tec kinase, and complement cascade pathways.
Synthesis and properties of mono‐ and di‐fluoro‐substituted 2,3‐didodecylquinoxaline‐based polymers for polymer solar cells
Authors: Agneeswari Rajalingam , Kang Yeongkwon , Lee Jihoon , Kwon Ji Hyeon , Tamilavan Vellaiappillai , Park Seong Soo , Park Sung Heum , Jin Youngeup 
Published: December 2018

ABSTRACTWe synthesized two new alternating polymers, namely P(Tt‐FQx) and P(Tt‐DFQx), incorporating electron rich tri‐thiophene and electron deficient 6‐fluoroquinoxaline or 6,7‐difluoroquinoxaline derivatives. Both polymers P(Tt‐FQx) and P(Tt‐DFQx) exhibited high thermal stabilities and the estimated 5% weight loss temperatures are 425 and 460 °C, respectively. Polymers P(Tt‐FQx) and P(Tt‐DFQx) displayed intense absorption band between 450 and 700 nm with an optical band gap (Eg) of 1.78 and 1.80 eV, respectively. The determined highest occupied/lowest unoccupied molecular orbital's (HOMO/LUMO) of P(Tt‐DFQx) (−5.48 eV/−3.68 eV) are slightly deeper than those of P(Tt‐FQx) (−5.32 eV/−3.54 eV). The polymer solar cells fabricated with a device structure of ITO/PEDOT:PSS/P(Tt‐FQx) or P(Tt‐DFQx):PC70BM (1:1.5 wt %) + 3 vol % DIO/Al offered a maximum power conversion efficiency (PCE) of 3.65% with an open‐circuit voltage (Voc) of 0.59 V, a short‐circuit current (Jsc) of 10.65 mA/cm2 and fill factor (FF) of 59% for P(Tt‐FQx)‐based device and a PCE of 4.36% with an Voc of 0.69 V, a Jsc of 9.92 mA/cm2, and FF of 63% for P(Tt‐DFQx)‐based device. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 545–552
Design and Synthesis of Aromatic Polyesters Bearing Pendant Clickable Maleimide Groups
Authors: Nagane Samadhan S. , Kuhire Sachin S. , Jadhav Uday A. , Dhanmane Sushilkumar A. , Wadgaonkar Prakash P. 
Published: December 2018

ABSTRACTA bisphenol bearing pendant maleimide group, namely, N‐maleimidoethyl‐3, 3‐bis(4‐hydroxyphenyl)‐1‐isobenzopyrrolidone (PPH‐MA) was synthesized starting from phenolphthalein. Aromatic (co)polyesters bearing pendant maleimide groups were synthesized from PPH‐MA and aromatic diacid chlorides, namely, isophthaloyl chloride (IPC), terephthaloyl chloride (TPC), and 50:50 mol % mixture of IPC and TPC by low temperature solution polycondensation technique. Copolyesters were also synthesized by polycondensation of different molar proportions of PPH‐MA and bisphenol A with IPC. Inherent viscosities and number‐average molecular weights of aromatic (co)polyesters were in the range of 0.52–0.97 dL/g and 20,200–32,800 g/mol, respectively indicating formation of medium to reasonably high‐molecular‐weight polymers. 13C NMR spectral analysis of copolyesters revealed the formation of random copolymers. The 10% weight loss temperature of (co)polyesters was found in the range 470–484 °C, indicating their good thermal stability. A selected aromatic polyester bearing pendant maleimide groups was chemically modified via thiol‐maleimide Michael addition reaction with two representative thiol compounds, namely, 4‐chlorothiophenol and 1‐adamantanethiol to yield post‐modified polymers in a quantitative manner. Additionally, it was demonstrated that polyester containing pendant maleimide groups could be used to form insoluble crosslinked gel in the presence of a multifunctional thiol crosslinker. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 630–640
Tuning the phase behavior of semicrystalline hydrogenated polynorbornene via epimerization
Authors: Klein Jared P. , Register Richard A. 
Published: December 2018

ABSTRACTHydrogenated polynorbornene (hPN) synthesized by ring‐opening metathesis polymerization (ROMP) exhibits a thermoreversible change in crystal polymorph at a temperature T
cc below its melting point, T
m. The polymorphic transition corresponds to a sharp increase in rotational disorder around the chain axis as the temperature is increased above T
cc. Saturation of ROMP polynorbornene (PN) to hPN can be achieved through both catalytic and noncatalytic approaches. Here, three different hydrogenation routes were employed on the same precursor polymer: catalytic routes over either supported Pd0 or a Ni/Al complex, and noncatalytic saturation with diimide. The different hydrogenation routes result in hPNs with varying degrees of epimerization of the cyclopentylene ring (from cis to trans); these epimerized units are included in the hPN crystals. The crystal structure of the rotationally ordered hPN polymorph, observed below T
cc, changes sharply at low levels of epimerization and then is weakly influenced by further increases in trans content. The stability of the rotationally ordered hPN polymorph decreases with increasing epimerization, as reflected in a reduction of T
cc from 134 °C to 92 °C at 22% epimerization. T
cc is less affected by epimerization than by the inclusion of a similar content of 5‐methylnorbornene units, reflecting the smaller size of the trans defect. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019, 57, 1188–1195
Impact of patient symptoms and caregiving tasks on psychological distress in caregivers for head and neck cancer (HNC)
Authors: Castellanos Emily H. , Dietrich Mary S. , Bond Stewart M. , Wells Nancy , Schumacher Karen , Ganti Apar Kishor , Murphy Barbara A. 
Published: December 2018

AbstractObjectiveTo determine the association of caregiving task burden and patient symptom burden with psychological distress among caregivers of head and neck cancer (HNC) patients.MethodsAdults with HNC and their primary caregivers were included. Patient symptom burden was assessed with the Vanderbilt Head and Neck Symptom Survey‐2.0. Caregiving task burden was quantified as task number and task difficulty/distress using the HNC Caregiving Task Inventory. Psychological distress was measured with the Profile of Mood States—Short Form. Two‐step clustering analysis was conducted for patient symptom burden, caregiving task burden, and psychological distress. Associations of the resultant clusters of task burden and patient symptoms with caregiver distress were tested using logistic regressions.ResultsEighty‐nine HNC caregivers and 84 patients were included. Among patients, two clusters of symptom burden were found (51% mod‐high, 49% low). Among caregivers, two clusters of caregiving task burden (40% mod‐high, 60% low) and caregiver psychological distress (40% mod‐high, 60% low) were found. Caregivers with mod‐high task numbers and task difficulty/distress reported higher levels of psychological distress. After controlling for caregiver number of tasks, respective difficulty/distress, and patient symptom burden, caregiver perceived task difficulty/distress had the strongest association with caregiver psychological distress (adjusted OR = 3.83; 95% CI, 1.0‐14.64; P = 0.049).ConclusionsPsychological distress in HNC caregivers is associated with caregiving task burden, with caregivers experiencing high task difficulty/distress at greatest risk. Further study of the caregiver and task characteristics leading to psychological distress should inform supportive interventions for HNC patients and caregivers.
Quantitative Proteomic Profiling of Cerebrospinal Fluid to Identify Candidate Biomarkers for Alzheimer's Disease
Authors: Sathe Gajanan , Na Chan Hyun , Renuse Santosh , Madugundu Anil K. , Albert Marilyn , Moghekar Abhay , Pandey Akhilesh 
Published: December 2018

PurposeThe aim of this study is to identify the potential cerebrospinal fluid (CSF) biomarkers for Alzheimer's disease and to evaluate these markers on independent CSF samples using parallel reaction monitoring (PRM) assays.Experimental DesignHigh‐Resolution mass spectrometry and tandem mass tag (TMT) multiplexing technology are employed to identify potential biomarkers for Alzheimer's disease. Some of the identified potential biomarkers are validated using PRM assays.ResultsA total of 2327 proteins are identified in the CSF of which 139 are observed to be significantly altered in the CSF of AD patients. The proteins altered in AD includes a number of known AD marker such as MAPT, NPTX2, VGF, GFAP, and NCAM1 as well as novel biomarkers such as PKM and YWHAG. These findings are validated in a separate set of CSF specimens from AD dementia patients and controls. NPTX2, in combination with PKM or YWHAG, leads to the best results with AUCs of 0.935 and 0.933, respectively.Conclusions and Clinical RelevanceThe proteins that are found to be altered in the CSF of patients with AD could be used for monitoring disease progression and therapeutic response and perhaps also for early detection once they are validated in larger studies.
Proteome Analyses Reveal Positive Association of COL2A1, MPO, TYMS, and IGFBP5 with Canine Mammary Gland Malignancy
Authors: Wu Chih‐Ching , Chang Shih‐Chieh , Zeng Guang‐You , Chu Hao‐Wei , Huang Yenlin , Liu Hao‐Ping 
Published: December 2018

PurposeTo identify aberrantly expressed proteins contributing to pathogenesis of canine mammary tumors (CMTs) which are the most prevalent neoplasms in female dogs and include different types.Experimental designFrozen tissue specimens of normal mammary gland (n = 7), lobular hyperplasia (n = 6), simple carcinoma (n = 6), and complex carcinoma (n = 6) are collected from 11 CMT cases. Tissue homogenates are comparatively analyzed by the isobaric tags for relative and absolute quantification (iTRAQ) combined with LC‐MS/MS to identify proteins differentially expressed in different‐type CMT tissues.ResultsAmong 3795 proteins identified and quantified among all groups, 133, 127, and 98 proteins are particularly overexpressed in simple carcinoma, complex carcinoma, and both types, respectively, compared with normal and hyperplastic tissues. Moreover, collagen type II alpha 1 chain (COL2A), myeloperoxidase (MPO), thymidylate synthetase (TYMS), and insulin‐like growth factor‐binding protein 5 (IGFBP5) are validated to be highly expressed in different‐type CMT tissues using immunoblotting and immunohistochemistry. Notably, COL2A1 and IGFBP5 levels are correlated with clinical stages.Conclusions and clinical relevanceCOL2A1, MPO, TYMS, and IGFBP5 protein levels are positively associated with CMT development. Data expedite further investigations to improve treatment regimens for CMT.