bluuebunny/crossref_metadata_2025_split huggingface dataset:
B‐factor Guided Proline Substitutions in Chromobacterium violaceum Amine Transaminase: Evaluation of the Proline Rule as a Method for Enzyme Stabilization
Authors: Land Henrik , Campillo‐Brocal Jonatan C. , Svedendahl Humble Maria , Berglund Per 
Published: January 2019

AbstractBiocatalysis is attracting interest in the chemical industry as a sustainable alternative in large‐scale chemical transformations. However, low operational stability of naturally evolved enzymes is a challenge and major efforts are required to engineer protein stability, usually by directed evolution. The development of methods for protein stabilization based on rational design is of great interest, as it would minimize the efforts needed to generate stable enzymes. Here we present a rational design strategy based on proline substitutions in flexible areas of the protein identified by analyzing B‐factors. Several proline substitutions in the amine transaminase from Chromobacterium violaceum were shown to have a positive impact on stability with increased half‐life at 60 °C by a factor of 2.7 (variant K69P/D218P/K304P/R432P) as well as increased melting temperature by 8.3 °C (variant K167P). Finally, the presented method utilizing B‐factor analysis in combination with the proline rule was deemed successful at increasing the stability of this enzyme.
Selective Formation of 4,4′‐Biphenols by Anodic Dehydrogenative Cross‐ and Homo‐Coupling Reaction
Authors: Dahms Benedikt , Kohlpaintner Philipp J. , Wiebe Anton , Breinbauer Rolf , Schollmeyer Dieter , Waldvogel Siegfried R. 
Published: January 2019

AbstractA simple and selective electrochemical synthesis by dehydrogenative coupling of unprotected 2,6‐ or 2,5‐substituted phenols to the desired 4,4′‐biphenols is reported. Using electricity as the oxidizing reagent avoids pre‐functionalization of the starting materials, since a selective activation of the substrates takes place. Without the necessity for metal‐catalysts or the use of stoichiometric reagents it is an economic and environmentally friendly transformation. The elaborated electrochemical protocol leads to a broad variety of the desired 4,4′‐biphenols in a very simplified manner compared to classical approaches. This is particular the case for the cross‐coupled products.
A systematic approach of predicting color preference on the basis of gray relational grade
Authors: Lin Hsin‐Hung 
Published: January 2019

AbstractDuring the color design process, it is critical to create diversified color schemes for various consumer groups. It is also important to allow members in a design team to brainstorm for creative ideas. A theory of inspecting natural color elements was proposed in this study based on the CIE 1976 (L*,a*,b*) (CIE 1976) color space and the fuzzy c‐means clustering method. A calculation model was built to determine people's preference for colors based on a serialized system. To determine which factors affect the prediction of consumers' preference for a series of products, a gray relational color preference system was used in combination with gray relational grade so that a designer can obtain reasonable prediction results. The proposed system recommends not only the optimal colors for a product but also the optimal color scheme for a series of products.
Linkage Abundance and Molecular Weight Characteristics of Technical Lignins by Attenuated Total Reflection‐FTIR Spectroscopy Combined with Multivariate Analysis
Authors: Lancefield Christopher S. , Constant Sandra , de Peinder Peter , Bruijnincx Pieter C. A. 
Published: January 2019

AbstractLignin is an attractive material for the production of renewable chemicals, materials and energy. However, utilization is hampered by its highly complex and variable chemical structure, which requires an extensive suite of analytical instruments to characterize. Here, we demonstrate that straightforward attenuated total reflection (ATR)‐FTIR analysis combined with principle component analysis (PCA) and partial least squares (PLS) modelling can provide remarkable insight into the structure of technical lignins, giving quantitative results that are comparable to standard gel‐permeation chromatography (GPC) and 2D heteronuclear single quantum coherence (HSQC) NMR methods. First, a calibration set of 54 different technical (fractionated) lignin samples, covering kraft, soda and organosolv processes, were prepared and analyzed using traditional GPC and NMR methods, as well as by readily accessible ATR‐FTIR spectroscopy. PLS models correlating the ATR‐FTIR spectra of the broad set of lignins with GPC and NMR measurements were found to have excellent coefficients of determination (R2 Cal.>0.85) for molecular weight (Mn, Mw) and inter‐unit abundances (β‐O‐4, β‐5 and β‐β), with low relative errors (6.2–14 %) as estimated from cross‐validation results. PLS analysis of a second set of 28 samples containing exclusively (fractionated) kraft lignins showed further improved prediction ability, with relative errors of 3.8–13 %, and the resulting model could predict the structural characteristics of an independent validation set of lignins with good accuracy. The results highlight the potential utility of this methodology for streamlining and expediting the often complex and time consuming technical lignin characterization process.
Permutation blocking path integral Monte Carlo simulations of degenerate electrons at finite temperature
Authors: Dornheim Tobias , Groth Simon , Bonitz Michael 
Published: January 2019

We analyse the simulation of strongly degenerate electrons at finite temperature using the recently introduced permutation blocking path integral Monte Carlo (PB‐PIMC) method [T. Dornheim et al., New J. Phys. 17, 073017 (2015)]. As a representative example, we consider electrons in a harmonic confinement and carry out simulations for up to P = 2000 so‐called imaginary‐time propagators – an important convergence parameter within the PIMC formalism. This allows us to study the P‐dependence of different observables of the configuration space in the Monte Carlo simulations and of the fermion sign problem. We find a surprisingly persisting effect of the permutation blocking for large P, which is explained by comparing different length scales. Finally, we touch upon the uniform electron gas in the warm dense matter regime.
Detection of ESAs in equine urine and blood by SAR‐PAGE
Authors: Cavalcanti Rafaela Tannuri Campos , Teixeira Pedro Antônio Castelo , Levy Rachel Santos , Pereira Henrique Marcelo Gualberto , Aquino Neto Francisco Radler 
Published: January 2019

AbstractErythropoiesis‐stimulating agents (ESAs) have been used in horses for doping purposes to increase the performance of these animals in endurance sports. Currently, enzyme‐linked immunosorbent assay (ELISA) and mass spectrometry methods are used to detect ESA abuse in equines. However, the sarcosyl polyacrylamide gel‐electrophoresis (SAR‐PAGE) technique could also be used, since its application in human doping control is well established and has proven to be more sensitive. In this work, the SAR‐PAGE method was used to detect recombinant human erythropoietin (rHuEPO), novel erythropoiesis stimulating protein (NESP), continuous erythropoietin receptor activator (CERA), and fusion protein of erythropoietin with human immunoglobulin heavy chain Fc region (EPO‐Fc) in horse blood and urine. The purification technique for human blood using MAIIA kits worked well for horse samples. The major challenge was horse urine immunopurification, which proved difficult due to filter clogging, but heating and cooling of the horse urine followed by filtration in 30‐kDa molecular weight cut‐off filters solved this problem. The limits of detection (LODs) of 1.3, 1.6, 6.6, and 13.3 pg/mL for rHuEPO, NESP, CERA, and EPO‐Fc, respectively, obtained in spiked urine and 40, 100, 80, and 400 pg/mL for rHuEPO, NESP, CERA, and EPO‐Fc, respectively, acquired in spiked blood are lower than the LODs reported in the literature using liquid chromatography–mass spectrometry (LC–MS) methods. In addition, the presence of ESAs was detected up to 9 days after the administration of microdoses of Hemax (rHuEPO), NESP, and CERA in horse blood and urine. SAR‐PAGE may be implemented in the routine analysis of horse doping control laboratories for screening and confirmation of ESA abuse, mainly due to its high sensitivity for both matrices compared to published mass spectrometric methods.
Eating disorders and substance use in adolescents: How substance users differ from nonsubstance users in an outpatient eating disorders treatment clinic
Authors: Kirkpatrick Ryan , Booij Linda , Vance Ashleigh , Marshall Brittany , Kanellos‐Sutton Marina , Marchand Patricia , Khalid‐Khan Sarosh 
Published: January 2019

AbstractObjectiveThe relationship between eating disorders (EDs) and substance use (SU) has only been briefly described in literature using mainly adult populations. This study examined the prevalence and characteristics of SU among patients of an adolescent ED outpatient treatment program.MethodA retrospective chart analysis was conducted to determine and subsequently compare medical status, psychosocial factors, treatment course and outcome between patients with and without SU.ResultsOver 60% of patients with SU status (n = 203) reported regularly consuming substances. 33.4% of substance users received a diagnosis involving purging behaviors compared to 5.9% of nonusers. Females composed 96.4% and 81.7% of users and nonusers, respectively. Users reported significantly more self‐harm (57.7% of users vs. 38.6% of nonusers) but did not differ significantly in terms of trauma (abuse or victimization; 48.3% of users vs. 44.9% of nonusers). The percentage of ideal body weight significantly improved throughout treatment and did not differ by SU with a mean increase of 5.29% (SD = 13.6) among nonusers compared to 5.45% (SD = 7.5) of users. While users and nonusers did not differ before and after treatment in ED severity, users were more likely than nonusers to drop‐out of treatment (41.5% of users vs. 25.2% of nonusers).DiscussionAdolescents with SU benefit from ED outpatient treatment as much as those without SU, however, users are more likely to drop‐out. Therefore, treatment should target these adolescents' emotional dysregulation to improve treatment compliance. Further research is necessary to determine the efficacy of such an approach.
Winners and losers: How the elevational range of breeding birds on Alps has varied over the past four decades due to climate and habitat changes
Authors: Bani Luciano , Luppi Massimiliano , Rocchia Emanuel , Dondina Olivia , Orioli Valerio 
Published: January 2019

AbstractClimate warming and habitat transformation are widely recognized as worrying threatening factors. Understanding the individual contribution of these two factors to the change of species distribution could be very important in order to effectively counteract the species range contraction, especially in mountains, where alpine species are strongly limited in finding new areas to be colonized at higher elevations. We proposed a method to disentangle the effects of the two drivers of range change for breeding birds in Italian Alps, in the case of co‐occurring climate warming and shrub and forest encroachment. For each species, from 1982 to 2017, we related the estimated yearly elevational distribution of birds to the correspondent overall average of the daily minimum temperatures during the breeding season and the estimated amount of shrubs and forest cover. Using a hierarchical partitioning approach, we assessed the net contribution (i.e., without the shared effect) of each driver. Both temperature and shrub and forest cover showed a positive trend along the time series and resulted the most likely causes of the significant elevational displacement for 21 of the 29 investigated birds. While shrub and forest cover was found to be an important driver of the expansion of forest bird range toward higher elevations, the effect of temperature on favouring the colonization of previously climatically unsuitable forests at higher elevations was not negligible. Shrub and forest expansion resulted the main driver of the range contraction for edge and open habitat species, which suffered a distribution shrinkage at their lower elevational boundary. In light of climate warming, these results highlighted how the net range loss for edge and open habitat species, caused by shrub and forest encroachment consequent to land abandonment, should be counteracted by implementing proper conservation management strategies and promoting sustainable economic activities in rangeland areas.
A power smoothing control method for a photovoltaic generation system using a water electrolyzer and its filtering characteristics
Authors: Takahashi Akiko , Goto Akihisa , Machida Yuuki , Funabiki Shigeyuki 
Published: January 2019

AbstractThis paper proposes a novel power smoothing control method for a photovoltaic generation (PV) system using a water electrolyzer (ELY). This method realizes that the long‐period components of the PV power fluctuation are supplied to the power grid and the short‐period components of the PV power fluctuation are supplied to the ELY. The power supplied to the ELY is converted to hydrogen for fuel cell vehicles. The results of the power smoothing control method are evaluated in terms of the power in the load frequency control (LFC) band and the ability of generating hydrogen. Furthermore, filtering characteristics of the proposed method are clarified. As the result, the proposed method has reduced the power in LFC band by 83.7% compared to the PV power without the power smoothing control. The filter characteristics of the proposed method have shown that fluctuating components with periods less than 1000 seconds, in which the step voltage regulator does not perform, can be sufficiently eliminated from the PV power fluctuation components. When applying the proposed method for a PV system rated at 800 kW, the ability of generating hydrogen was about 2.30% of the hydrogen required for one hydrogen station.
Central nervous system lymphatic unit, immunity, and epilepsy: Is there a link?
Authors: Noé Francesco M. , Marchi Nicola 
Published: January 2019

SummaryThe recent definition of a network of lymphatic vessels in the meninges surrounding the brain and the spinal cord has advanced our knowledge on the functional anatomy of fluid movement within the central nervous system (CNS). Meningeal lymphatic vessels along dural sinuses and main nerves contribute to cerebrospinal fluid (CSF) drainage, integrating the cerebrovascular and periventricular routes, and forming a circuit that we here define as the CNS‐lymphatic unit. The latter unit is important for parenchymal waste clearance, brain homeostasis, and the regulation of immune or inflammatory processes within the brain. Disruption of fluid drain mechanisms may promote or sustain CNS disease, conceivably applicable to epilepsy where extracellular accumulation of macromolecules and metabolic by‐products occur in the interstitial and perivascular spaces. Herein we address an emerging concept and propose a theoretical framework on: (a) how a defect of brain clearance of macromolecules could favor neuronal hyperexcitability and seizures, and (b) whether meningeal lymphatic vessel dysfunction contributes to the neuroimmune cross‐talk in epileptic pathophysiology. We propose possible molecular interventions targeting meningeal lymphatic dysfunctions, a potential target for immune‐mediated epilepsy.
An automated, machine learning–based detection algorithm for spike‐wave discharges (SWDs) in a mouse model of absence epilepsy
Authors: Pfammatter Jesse A. , Maganti Rama K. , Jones Mathew V. 
Published: January 2019

SummaryObjectiveManual detection of spike‐wave discharges (SWDs) from electroencephalography (EEG) records is time intensive, costly, and subject to inconsistencies/biases. In addition, manual scoring often omits information on SWD confidence/intensity, which may be important for the investigation of mechanistic‐based research questions. Our objective is to develop an automated method for the detection of SWDs in a mouse model of absence epilepsy that is focused on the characteristics of human scoring of preselected events to establish a confidence‐based, continuous‐valued scoring.MethodsWe develop a support vector machine (SVM)–based algorithm for the automated detection of SWDs in the γ2R43Q mouse model of absence epilepsy. The algorithm first identifies putative SWD events using frequency‐ and amplitude‐based peak detection. Four humans scored a set of 2500 putative events identified by the algorithm. Then, using predictors calculated from the wavelet transform of each event and the labels from human scoring, we trained an SVM to classify (SWD/nonSWD) and assign confidence scores to each event identified from 60, 24‐hour EEG records. We provide a detailed assessment of intra‐ and interrater scoring that demonstrates advantages of automated scoring.ResultsThe algorithm scored SWDs along a continuum that is highly correlated with human confidence and that allows us to more effectively characterize ambiguous events. We demonstrate that events along our scoring continuum are temporally and proportionately correlated with abrupt changes in spectral power bands relevant to normal behavioral states including sleep.SignificanceAlthough there are automated and semi‐automated methods for the detection of SWDs in humans and rats, we contribute to the need for continued development of SWD detection in mice. Our results demonstrate the value of viewing detection of SWDs as a continuous classification problem to better understand “ground truth” in SWD detection (ie, the most reliable features agreed upon by humans that also correlate with objective physiologic measures).
A low‐dimensional model of bedrock weathering and lateral flow coevolution in hillslopes: 2. Controls on weathering and permeability profiles, drainage hydraulics, and solute export pathways
Authors: Harman Ciaran J. , Cosans Cassandra L. 
Published: January 2019

AbstractThe advance of a chemical weathering front into the bedrock of a hillslope is often limited by the rate weathering products that can be carried away, maintaining chemical disequilibrium. If the weathering front is within the saturated zone, groundwater flow downslope may affect the rate of transport and weathering—however, weathering also modifies the rock permeability and the subsurface potential gradient that drives lateral groundwater flow. This feedback may help explain why there tends to be neither “runaway weathering” to great depth nor exposed bedrock covering much of the earth and may provide a mechanism for weathering front advance to keep pace with incision of adjacent streams into bedrock. This is the second of a two‐part paper exploring the coevolution of bedrock weathering and lateral flow in hillslopes using a simple low‐dimensional model based on hydraulic groundwater theory. Here, we show how a simplified kinetic model of 1‐D rock weathering can be extended to consider lateral flow in a 2‐D hillslope. Exact and approximate analytical solutions for the location and thickness of weathering within the hillslope are obtained for a number of cases. A location for the weathering front can be found such that lateral flow is able to export weathering products at the rate required to keep pace with stream incision at steady state. Three pathways of solute export are identified: “diffusing up,” where solutes diffuse up and away from the weathering front into the laterally flowing aquifer; “draining down,” where solutes are advected primarily downward into the unweathered bedrock; and “draining along,” where solutes travel laterally within the weathering zone. For each pathway, a different subsurface topography and overall relief of unweathered bedrock within the hillslope is needed to remove solutes at steady state. The relief each pathway requires depends on the rate of stream incision raised to a different power, such that at a given incision rate, one pathway requires minimal relief and, therefore, likely determines the steady‐state hillslope profile.
A framework for quantifying the impacts of climate change and human activities on hydrological drought in a semiarid basin of Northern China
Authors: Jiang Shanhu , Wang Menghao , Ren Liliang , Xu Chong‐Yu , Yuan Fei , Liu Yi , Lu Yujie , Shen Hongren 
Published: January 2019

AbstractClimate change and human activities are two major driving forces affecting the hydrologic cycle, which further influence the stationarity of the hydrologic regime. Hydrological drought is a substantial negative deviation from the normal hydrologic conditions affected by these two phenomena. In this study, we propose a framework for quantifying the effects of climate change and human activities on hydrological drought. First, trend analysis and change‐point test are performed to determine variations of hydrological variables. After that, the fixed runoff threshold level method (TLM) and the standardized runoff index (SRI) are used to verify whether the traditional assessment methods for hydrological drought are applicable in a changing environment. Finally, two improved drought assessment methods, the variable TLM and the SRI based on parameter transplantation are employed to quantify the impacts of climate change and human activities on hydrological drought based on the reconstructed natural runoff series obtained using the variable infiltration capacity hydrologic model. The results of a case study on the typical semiarid Laohahe basin in North China show that the stationarity of the hydrological processes in the basin is destroyed by human activities (an obvious change‐point for runoff series is identified in 1979). The traditional hydrological drought assessment methods can no longer be applied to the period of 1980–2015. In contrast, the proposed separation framework is able to quantify the contributions of climate change and human activities to hydrological drought during the above period. Their ranges of contributions to hydrological drought calculated by the variable TLM method are 20.6–41.2% and 58.8–79.4%, and the results determined by the SRI based on parameter transplantation method are 15.3–45.3% and 54.7–84.7%, respectively. It is concluded that human activities have a dominant effect on hydrological drought in the study region. The novelty of the study is twofold. First, the proposed method is demonstrated to be efficient in quantifying the effects of climate change and human activities on hydrological drought. Second, the findings of this study can be used for hydrological drought assessment and water resource management in water‐stressed regions under nonstationary conditions.