bluuebunny/crossref_metadata_2025_split huggingface dataset:
Direct Estimation of the Surface Location of Immobilized Functional Groups for Concerted Catalysis Using a Probe Molecule
Authors: Noda Hiroto , Motokura Ken , Wakabayashi Yusuke , Sasaki Kaori , Tajiri Hiroo , Miyaji Akimitsu , Yamaguchi Sho , Baba Toshihide 
Published: February 2016

AbstractThe location of active sites during concerted catalysis by a metal complex and tertiary amine on a SiO2 surface is discussed based on the interaction between the functionalized SiO2 surface and a probe molecule, p‐formyl phenylboronic acid. The interactions of the probe molecule with the surface functionalities, diamine ligand, and tertiary amine, were analyzed by FT‐IR and solid‐state 13C and 11B MAS NMR. For the catalyst exhibiting high 1,4‐addition activity, the diamine ligand and tertiary amine base exist in closer proximity than in the catalyst with low activity.
Synthesis gas technology large‐scale applications
Authors: Dybkjær Ib , Aasberg‐Petersen Kim 
Published: February 2016

AbstractNatural gas is the dominant feedstock for large‐scale production of many chemicals, such as methanol and synthetic fuels, either using the TIGAS process to produce gasoline or using Fischer‐Tropsch synthesis to produce diesel. Significant research has gone into the development of processes that convert natural gas directly into the end product. However, the most economical route today, and in the years to come, is a process in two stages with synthesis gas production as the first step.The most capital‐ and energy‐intensive aspect of producing synthetic fuels and chemicals is synthesis gas production. This paper outlines and compares key technologies for large‐scale production of synthesis gas. We find that auto‐thermal reforming at a low steam‐to‐carbon ratio is the most economic and efficient technology for synthesis gas production in plants both for producing methanol and synthetic fuels.
High‐Resolution Floating Point Time Scale (FPTS) of the Permian Capitanian Stage in South China
Authors: Wu‐Qiang XUE , Bo LI , Jia‐Xin YAN , Ellwood Brooks B. , Tomkin Jonathan H. , Yan WANG , Zong‐Min ZHU 
Published: February 2016

AbstractHere we present a magnetic susceptibility (χ) dataset from the Permian Capitanian strata exposed in the Tieqiao section, Laibin area, South China, a supplementary reference section for the Guadalupian‐Lopingian (Middle‐Upper Permian) Global Boundary Stratotype Section and Point (GSSP). The succession consists of alternating thin‐bedded chert with micritic limestone of basinal and slope facies, with a carbonate cap indicating shallow‐water platform deposition. χ datasets, which are mostly negative (diamagnetic), suggest that the Laibin area was isolated from terrigenous sources during most of the Capitanian. A sudden increase in the χ signal just below the Guadalupian‐Lopingian (G‐L) boundary is recorded. Although regression at the terminal Capitanian might have contributed to the increase, the coincidence of the increase with the onset of the Emeishan Large Igneous Province (LIP) eruptions demonstrate pronounced volcanic effects controlling χ in this part of the section. χ and thermomagnetic susceptibility measurements indicate that the dominant magnetic constituents in this study are diamagnetic calcite and chert, with subordinate paramagnetic and ferrimagnetic minerals, derived from eolian and volcanic sources, and producing the cyclicity observed in the dataset.Spectral (time‐series) analyses of χ data were performed using Multi Taper Method (MTM) and Fourier Transform (FT) analysis. Five frequencies that are consistent with Milankovitch‐band orbital forcing were compared to the dataset: eccentricity E1 and E2 (100 and 405 ka, respectively), obliquity O2 (44.10 ka), and precession P1 (17.70 ka) and P2 (20.95 ka). Interpretation of these results indicates that the duration for the Capitanian in the Tieqiao section was ∼3.85 Ma. Likewise, the mean sediment accumulation rate (SAR) for the whole Capitanian was ∼2.91 cm·ka−1. In addition, graphic comparison of the Tieqiao χ data to a floating point time scale for Upper Wordian through Capitanian time allows estimates of the duration for conodont zones identified from the section; these ranging from 26.6 ka to 2.3 Ma before extinction of individual conodont species. Therefore, timing of the onset age of Emeishan LIP eruptions is estimated to yield an age of 262.7 Ma, with placement of these eruptions at 1.4 Ma below the G‐L boundary.
Strategy and Application of Waveform Inversion Based on Seismic Data Subset
Authors: Liang‐Guo DONG , Chao HUANG , Ben‐Xin CHI , Yu‐Zhu LIU 
Published: February 2016

AbstractThe main difficulty in seismic full waveform inversion (FWI) is the strong nonlinearity, which is caused by the complexity of seismic wave propagation. Different components of elastic parameters result in different characteristics in seismic data. Meanwhile, different inversion quality is required in different stages of exploration or exploitation. So, there is no need to pursue matching all the seismic information during the inversion. Some problems can be solved by matching part of seismic information and the strong nonlinearity can also be avoided by this way. According to this consideration, a generalized FWI strategy and method based on seismic data subsets is presented. For different seismic data subsets, the gradients of the misfits have the same form and can be calculated by two times of seismic wave forward modeling just as traditional FWI. The only difference in calculating the gradients is the adjoint source. During the waveform inversion based on seismic data subsets, the responses of seismic data to different scales of perturbation on different media parameters should be analyzed intensively. Different seismic data subsets should be used in different stages of full waveform inversion. And then the residual of this seismic data subset is back‐projected along the reasonable sub‐kernels to decide where and which component of the model parameter need to be updated. As examples, envelope and reflection data subsets are used in FWI with synthetic and practical data to prove the validity and effectiveness of our presented FWI strategy and method. Especially, in the absence of low frequency contents, reasonable misfits can be used to recover the background compressional and shear velocity models using these FWI methods.
Terrain Correction in the Gradient Calculation of Spontaneous Potential Data
Authors: Jun‐Heng WANG , Yu GENG 
Published: February 2016

AbstractTerrain correction is to eliminate the effect of terrain relief around measurement points on observation results in gravitational and geoelectrical prospecting. Because the microscopic mechanism of spontaneous potential anomalies formed by terrains is rather complex, it is difficult to obtain an analytic formula, whereas a more intuitive method can be adopted instead to find out the fitting formula between these two variables. According to the study, in spontaneous potential gradient calculation, spontaneous potential anomalies caused by topography can be divided into two types: one is that anomalies have a mirror‐image relation with terrain relief, which accounts for the majority of cases; the other one is that anomalies have an inverted mirror‐image relation with terrain relief. The relation between a majority of anomalies and terrain relief could be linear, quadratic or exponential, among which linear relation is the primary. As for which fitting relation should be adopted specifically, it can be decided by selecting a typical terrain and spontaneous potential curve first and judging through the law of variations; and trial calculation method can be adopted as well to choose the appropriate fitting formula by comparing the correction effects.The Ordos Basin was selected to be the research site in this paper and the terrain correction method which is applicable to spontaneous potential gradient calculation was put forward. Through the comparison of the correction results of three kinds of fitting formulas, it was concluded that the linear fitting formula can better describe the relationship between relative height and spontaneous potential correction amount in the surveyed area. Terrain correction can effectively eliminate the correlation between relative height and spontaneous potential. The corrected spontaneous potential curves can reflect subsurface geological structure better, and the anomalies showed by the spontaneous potential contour map can be more prominent. Terrain relief can influence the appearance of anomalies in spontaneous potential gradient calculation, especially when the area of rugged terrain is comparable to the area of target geological bodies, which may make it difficult to distinguish these two anomalies. Thus the study on terrain correction has great importance in practice.
Improvement of the Ray‐Tracing Based Method for Calculating Hypocentral Loci for Earthquake Location
Authors: Ai‐Hua ZHAO , Zhi‐Feng DING , Zhi‐Ming BAI 
Published: February 2016

AbstractHypocentral loci are useful for reliable and visual earthquake location, but they can hardly be analytically expressed when the velocity model is complex. There is a ray‐tracing based numerical method to calculate them, in which a focal locus is represented in terms of ray paths from the minimum point (namely initial point) to low residual points (referred as hypocentral locus reference points, HLRPs) in its residual field. It has no restrictions on the complexity of the velocity model and can produce quite fine results. However, this method is incapable of addressing multi‐segment loci and inadequate for processing large quantity of data. Additionally, it is rather laborious and difficult to set its controlling parameters for obtaining both fine and complete hypocentral loci. In this study, we improve the ray‐tracing based numerical method to overcome its disadvantages: (1) HLRPs are selected from nodes of the model cells that the hypocentral locus goes through, by means of a so‐called peeling method. (2) The calculation domain of a hypocentral locus is defined as such a low residual area that its connected regions each include one segment of the locus and then all the focal locus segments are respectively calculated with the minimum traveltime tree algorithm for tracing rays by repeatedly assigning the minimal point among those HLRPs that have not been traced as an initial point. (3) Short ray paths without branching are removed to make the calculated locus finer. Numerical tests of virtual and real events show that the improved method is capable of efficiently calculating hypocentral loci with good completeness and fineness for earthquakes in a complex model.
Use and effectiveness of quitlines versus Web‐based tobacco cessation interventions among 4 state tobacco control programs
Authors: Neri Antonio J. , Momin Behnoosh R. , Thompson Trevor D. , Kahende Jennifer , Zhang Lei , Puckett Mary C. , Stewart Sherri L. 
Published: February 2016

BACKGROUNDComparative effectiveness studies of state tobacco quitlines and Web‐based tobacco cessation interventions are limited. In 2009, the US Centers for Disease Control and Prevention undertook a study of the comparative effectiveness of state quitlines and Web‐based tobacco cessation interventions.METHODSStandardized questionnaires were administered to smokers who enrolled exclusively in either quitlines or Web‐based tobacco cessation services in 4 states in 2011‐2012. The primary outcome was the 30‐day point prevalence abstinence (PPA) rate at 7 months both between and within interventions.RESULTSA total of 4086 participants were included in the analysis. Quitline users were significantly older, more heterogeneous in terms of race and ethnicity, less educated, less likely to be employed, and more often single than Web‐based users. The 7‐month 30‐day PPA rate was 32% for quitline users and 27% for Web‐based users. Multivariate models comparing 30‐day PPA rates between interventions indicated that significantly increased odds of quitting were associated with being partnered, not living with another smoker, low baseline cigarette use, and more interactions with the intervention. After adjustments for demographic and tobacco use characteristics, quitline users had 1.26 the odds of being abstinent in comparison with Web‐based users (95% confidence interval, 1.00‐1.58; P = .053).CONCLUSIONSThis is one of the largest comparative effectiveness studies of state tobacco cessation interventions to date. These findings will help public health agencies develop and tailor evidence‐based tobacco cessation programs. Further research should focus on users of Web‐based cessation interventions sponsored by state health departments and their cost‐effectiveness. Cancer 2016;122:1126–1133. Published 2016. This article is a U.S. Government work and is in the public domain in the USA.
Effect of Sodium Dodecyl Sulfate Concentration on Supramolecular Gel Electrophoresis
Authors: Tazawa Shohei , Kobayashi Kazuhiro , Yamanaka Masamichi 
Published: February 2016

AbstractElectrophoresis of denatured proteins was performed in a supramolecular hydrogel matrix constructed by the self‐assembly of amphiphilic tris‐urea 1 in the tris‐glycine‐sodium dodecyl sulfate (SDS) buffer. Proteins were separated based on two different molecular sieve effects in this electrophoretic method. Smaller proteins showed a larger mobility than larger proteins as in SDS‐PAGE with various large proteins. In contrast, smaller proteins showed a poorer mobility than larger proteins, similarly to gel filtration conducted for various small proteins. The dominant separation mode changes at a certain molecular weight of the protein and this threshold is influenced by the concentration of SDS.
Photochemistry of Wild‐Type and N378D Mutant E. coli DNA Photolyase with Oxidized FAD Cofactor Studied by Transient Absorption Spectroscopy
Authors: Müller Pavel , Brettel Klaus , Grama Laszlo , Nyitrai Miklos , Lukacs Andras 
Published: February 2016

AbstractDNA photolyases (PLs) and evolutionarily related cryptochrome (CRY) blue‐light receptors form a widespread superfamily of flavoproteins involved in DNA photorepair and signaling functions. They share a flavin adenine dinucleotide (FAD) cofactor and an electron‐transfer (ET) chain composed typically of three tryptophan residues that connect the flavin to the protein surface. Four redox states of FAD are relevant for the various functions of PLs and CRYs: fully reduced FADH− (required for DNA photorepair), fully oxidized FADox (blue‐light‐absorbing dark state of CRYs), and the two semireduced radical states FAD.− and FADH. formed in ET reactions. The PL of Escherichia coli (EcPL) has been studied for a long time and is often used as a reference system; however, EcPL containing FADox has so far not been investigated on all relevant timescales. Herein, a detailed transient absorption study of EcPL on timescales from nanoseconds to seconds after excitation of FADox is presented. Wild‐type EcPL and its N378D mutant, in which the asparagine facing the N5 of the FAD isoalloxazine is replaced by aspartic acid, known to protonate FAD.− (formed by ET from the tryptophan chain) in plant CRYs in about 1.5 μs, are characterized. Surprisingly, the mutant protein does not show this protonation. Instead, FAD.− is converted in 3.3 μs into a state with spectral features that are different from both FADH. and FAD.−. Such a conversion does not occur in wild‐type EcPL. The chemical nature and formation mechanism of the atypical FAD radical in N378D mutant EcPL are discussed.
Towards Redox‐Driven Unidirectional Molecular Motion
Authors: Logtenberg Hella , Areephong Jetsuda , Bauer Jurica , Meetsma Auke , Feringa Ben L. , Browne Wesley R. 
Published: February 2016

AbstractRedox‐driven molecular motion is an attractive alternative to light‐driven processes. Here, the ability of an overcrowded alkene‐based unimolecular light‐driven rotary motor (A) to be driven by oxidation/reduction cycles is explored. We show that two‐electron oxidation ofAis followed by irreversible deprotonation and reduction to form a monocationic speciesD+, in which the stereogenic center is lost. This latter species was isolated through preparative electrolysis and its structure was confirmed by using single‐crystal X‐ray analysis. However, at short timescales and in the absence of Brønsted acids, these processes can be outrun and the oxidation ofAto a dicationic speciesB2+occurs, in which the central double bond (the axle of the molecular motor) becomes a single bond; when followed by rapid reduction, it results in the reformation ofA, potentially in both its stable and unstable conformations. The latter conformation, if formed, undergoes thermal helix inversion, completing a rotary cycle. The data obtained regarding these reactions provide a window of opportunity for the motor to be driven electrochemically, without degradation from chemical reactions of the oxidized motor.
Heteroacenes Bearing the Pyrimidine Scaffold: Synthesis, Photophysical and Electrochemical Properties
Authors: Verbitskiy Egor V. , Cheprakova Ekaterina M. , Makarova Nadezhda I. , Dorogan Igor V. , Metelitsa Anatoly V. , Minkin Vladimir I. , Slepukhin Pavel A. , Svalova Tatyana S. , Ivanova Alla V. , Kozitsina Alisa N. , Rusinov Gennady L. , Chupakhin Oleg N. , Charushin Valery N. 
Published: February 2016

AbstractA convenient synthetic route to novel 7‐substituted benzo[f]thieno[3,2‐h]quinazoline and 8‐substituted benzo[g,h]dithieno[2,3‐e:3′,2′‐j]perimidine systems, bearing the fused pyrimidine ring, has been advanced. A commercially available 5‐bromopyrimidine was used as the starting material to obtain various polycyclic systems through the sequence of nucleophilic aromatic substitution of hydrogen (the SNH reaction), Suzuki cross‐coupling and oxidative photocyclization. Evidence for the structure of benzo[g,h]dithieno[2,3‐e:3′,2′‐j]perimidines has been obtained by X‐ray crystallographic analysis. Molecular orbital calculations (DFT), as well as redox and optical measurements for all new compounds have been performed. The data show that the reported polycyclic systems have potential for use in organic electronic applications.
Computational meta‐analysis of statistical parametric maps in major depression
Authors: Arnone Danilo , Job Dominic , Selvaraj Sudhakar , Abe Osamu , Amico Francesco , Cheng Yuqi , Colloby Sean J. , O'Brien John T. , Frodl Thomas , Gotlib Ian H. , Ham Byung-Joo , Kim M Justin , Koolschijn P Cédric MP , Périco Cintia A.‐M. , Salvadore Giacomo , Thomas Alan J. , Van Tol Marie‐José , van der Wee Nic J.A. , Veltman Dick J. , Wagner Gerd , McIntosh Andrew M. 
Published: February 2016

AbstractObjectiveSeveral neuroimaging meta‐analyses have summarized structural brain changes in major depression using coordinate‐based methods. These methods might be biased toward brain regions where significant differences were found in the original studies. In this study, a novel voxel‐based technique is implemented that estimates and meta‐analyses between‐group differences in grey matter from individual MRI studies, which are then applied to the study of major depression.MethodsA systematic review and meta‐analysis of voxel‐based morphometry studies were conducted comparing participants with major depression and healthy controls by using statistical parametric maps. Summary effect sizes were computed correcting for multiple comparisons at the voxel level. Publication bias and heterogeneity were also estimated and the excess of heterogeneity was investigated with metaregression analyses.ResultsPatients with major depression were characterized by diffuse bilateral grey matter loss in ventrolateral and ventromedial frontal systems extending into temporal gyri compared to healthy controls. Grey matter reduction was also detected in the right parahippocampal and fusiform gyri, hippocampus, and bilateral thalamus. Other areas included parietal lobes and cerebellum. There was no evidence of statistically significant publication bias or heterogeneity.ConclusionsThe novel computational meta‐analytic approach used in this study identified extensive grey matter loss in key brain regions implicated in emotion generation and regulation. Results are not biased toward the findings of the original studies because they include all available imaging data, irrespective of statistically significant regions, resulting in enhanced detection of additional areas of grey matter loss. Hum Brain Mapp 37:1393‐1404, 2016. © 2016 Wiley Periodicals, Inc.
Squamous cell cancer of the nasal cavity: New insights and implications for diagnosis and treatment
Authors: Becker Christoph , Kayser Gian , Pfeiffer Jens 
Published: February 2016

AbstractBackgroundSquamous cell carcinoma (SCC) of the nasal cavity is a rare malignancy and often analyzed in heterogeneous studies with other tumors of the nose or the paranasal sinuses. The purpose of this study was to evaluate distinct risk factors, tumor characteristics, outcome predictors, and the prevalence of human papillomavirus (HPV) in SCC of the nasal cavity.MethodsWe conducted a retrospective study of 39 patients treated at a single quaternary medical care and cancer center. We analyzed tumor characteristics, HPV status, treatment, and outcome. We present the largest study on SCC of the nasal cavity from a single center.ResultsThe majority of patients (70.2%) presented with an early‐stage tumor (T1 or T2). Only 1 patient had a single neck metastasis at the time of diagnosis. Four tumors were HPV‐positive. Most patients (61.5%) underwent surgical resection without adjuvant treatment, with 12 patients (30.8%) undergoing additional radiotherapy. Three patients were treated with primary radiotherapy or chemoradiotherapy. No patient treated primarily with total rhinectomy developed local tumor recurrence.ConclusionLocal tumor control is crucial, even if it makes radical surgery necessary. Postoperative epithetic treatment enables reliable follow‐up examinations. Regional metastases at the time of diagnosis are rare. Neck dissection should therefore be reserved for cases of suspected metastasis. HPV may also play a role in the etiology of SCC of the nasal cavity. © 2016 Wiley Periodicals, Inc. Head Neck 38: E2112–E2117, 2016