bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optimizing identification of resistant hypertension: Computable phenotype development and validation
Authors: McDonough Caitrin W. , Babcock Kyle , Chucri Kristen , Crawford Dana C. , Bian Jiang , Modave François , Cooper‐DeHoff Rhonda M. , Hogan William R. 
Published: August 2020

AbstractPurposeComputable phenotypes are constructed to utilize data within the electronic health record (EHR) to identify patients with specific characteristics; a necessary step for researching a complex disease state. We developed computable phenotypes for resistant hypertension (RHTN) and stable controlled hypertension (HTN) based on the National Patient‐Centered Clinical Research Network (PCORnet) common data model (CDM). The computable phenotypes were validated through manual chart review.MethodsWe adapted and refined existing computable phenotype algorithms for RHTN and stable controlled HTN to the PCORnet CDM in an adult HTN population from the OneFlorida Clinical Research Consortium (2015‐2017). Two independent reviewers validated the computable phenotypes through manual chart review of 425 patient records. We assessed precision of our computable phenotypes through positive predictive value (PPV) and test validity through interrater reliability (IRR).ResultsAmong the 156 730 HTN patients in our final dataset, the final computable phenotype algorithms identified 24 926 patients with RHTN and 19 100 with stable controlled HTN. The PPV for RHTN in patients randomly selected for validation of the final algorithm was 99.1% (n = 113, CI: 95.2%‐99.9%). The PPV for stable controlled HTN in patients randomly selected for validation of the final algorithm was 96.5% (n = 113, CI: 91.2%‐99.0%). IRR analysis revealed a raw percent agreement of 91% (152/167) with Cohen's kappa statistic = 0.87.ConclusionsWe constructed and validated a RHTN computable phenotype algorithm and a stable controlled HTN computable phenotype algorithm. Both algorithms are based on the PCORnet CDM, allowing for future application to epidemiological and drug utilization based research.
Identifying opioid dose reductions and discontinuation among patients with chronic opioid therapy
Authors: Hallvik Sara E. , Johnston Kirbee , Geddes Jonah , Leichtling Gillian , Korthuis P. Todd , Hartung Daniel M. 
Published: August 2020

AbstractPurposeTo identify and systematically categorize opioid dose reductions and discontinuations in large administrative datasets.MethodsUsing a dataset of Oregon Medicaid beneficiaries linked with prescription drug monitoring program (PDMP) data between 2014 and 2017, we identified patients with high‐dose chronic opioid therapy (COT), ≥84 consecutive days with an average daily MME of ≥50 on each of those days. We categorized patients into four mutually exclusive groups based on the trajectory of opioid use in the year after COT: abrupt discontinuation, dose reduction and discontinuation, dose reduction without discontinuation, and stable or increasing dose. Finally, we examined prescription patterns in each category.ResultsAmong individuals with high‐dose COT, 7636 (37.1%) had an abrupt discontinuation, 2577 (12.5%) had a dose reduction and discontinuation, 7739 (37.6%) had a dose reduction without discontinuation, and 2623 (12.8%) had a stable or increasing dose in the year following the COT episode. Among those who discontinued opioid use (n = 10 213, 49.6%), three in four (74.8%) did so without evidence of tapering. Patients who discontinued opioid use were younger, had higher daily MME during COT, and were more likely to have filled a benzodiazepine or had a multiple provider or multiple pharmacy episode compared to patients who did not discontinue opioid use.ConclusionsDose reductions and discontinuations after a COT episode can be identified in large administrative datasets. Those with a discontinuation were more likely to have riskier prescription profiles during their COT episode.
Hsp90 chaperones have an energetic hot‐spot for binding inhibitors
Authors: Hoxie Reyal S. , Street Timothy O. 
Published: August 2020

AbstractAlthough Hsp90‐family chaperones have been extensively targeted with ATP‐competitive inhibitors, it is unknown whether high affinity is achieved from a few highly stabilizing contacts or from many weaker contacts within the ATP‐binding pocket. A large‐scale analysis of Hsp90α:inhibitor structures shows that inhibitor hydrogen‐bonding to a conserved aspartate (D93 in Hsp90α) stands out as most universal among Hsp90 inhibitors. Here we show that the D93 region makes a dominant energetic contribution to inhibitor binding for both cytosolic and organelle‐specific Hsp90 paralogs. For inhibitors in the resorcinol family, the D93:inhibitor hydrogen‐bond is pH‐dependent because the associated inhibitor hydroxyl group is titratable, rationalizing a linked‐protonation event previously observed by the Matulis group. The inhibitor hydroxyl group pKa associated with the D93 hydrogen‐bond is therefore critical for optimizing the affinity of resorcinol derivatives, and we demonstrate that spectrophotometric measurements can determine this pKa value. Quantifying the energetic contribution of the D93 hotspot is best achieved with the mitochondrial Hsp90 paralog, yielding 3–6 kcal/mol of stabilization (35–60% of the total binding energy) for a diverse set of inhibitors. The Hsp90 Asp93➔Asn substitution has long been known to abolish nucleotide binding, yet puzzlingly, native sequences of structurally similar ATPases, such as Topoisomerasese II, have an asparagine at this same crucial site. While aspartate and asparagine sidechains can both act as hydrogen bond acceptors, we show that a steric clash prevents the Hsp90 Asp93➔Asn sidechain from adopting the necessary rotamer, whereas this steric restriction is absent in Topoisomerasese II.
Head and Neck Immobilization Masks: Increase in Dose Surface Evaluated by EBT3, TLD‐100 and PBC Method
Authors: Verde Nolasco Arnie , de Faria Luiz Oliveira 
Published: August 2020

AbstractPositioning and immobilization tools are considered essential components of radiotherapy treatments to guarantee that the planned dose distribution can be efficiently reached. However, the benefits brought by their use are met by an apparent increase in the patient skin entrance dose. In the current study, we evaluated the dose surface effects provoked by the use of immobilization thermoplastic masks in head and neck radiotherapy treatments, carried out using a 6‐MV linear accelerator beam. The study was carried out using an anthropomorphic head–neck phantom and three dosimetric techniques: (i) thermoluminescent dosimetry (TL); (ii) radiochromic film dosimetry; and (iii) computational simulation using the pencil beam convolution (PBC) method. For calibration purposes, TLD chips and radiochromic (EBT3) small 2.0‐cm2 strip dosimeters were positioned between two virtual solid water plates, and exposed to absorbed doses ranging from 25 to 200 cGy. The use of an anthropomorphic head–neck phantom allows the dose variation in non‐flat surfaces to be taken into account. TLD chips, positioned on the surface of the supraclavicular fossa anatomical region, covered with a thermoplastic mask, detected an entrance skin dose that was approximately 38.4% higher than that measured without a mask. The EBT3 dosimeters, averaged among all strips used, also detected a medium increase of 58.6%. Both TLD and EBT3 detected increased doses for all measured points, and measured similar averaged surface doses without the use of immobilization masks; that is, 50.5% for EBT3 and 53.7% for TLD‐100. The pencil beam convolution simulation results suggested an increase for most of the measured points; however, no increased, and in some cases even decreased, doses were observed. The surface dose data of three other commercial thermoplastic masks irradiated in a solid water phantom are also provided.
Two‐Qubit State Swap and Entanglement Creation in a Superconducting Circuit QED via Counterdiabatic Drivings
Authors: Yan Run‐Ying , Feng Zhi‐Bo 
Published: August 2020

AbstractOptimal coherent control of many qubits is critical to quantum information processing. Here, an efficient scheme is proposed for implementing state swap and creating an entanglement with two superconducting qubits in a circuit quantum electrodynamics (QED). Two qutrits of Cooper‐pair box (CPB) circuits are placed into a cavity field and are driven by individual classical microwaves. In the two‐photon resonance with a large detuning, each CPB is reduced into a qubit effectively. Within a composite system composed of qubit states and cavity photons, two‐qubit state swap and entanglement can be fast obtained using the technique of shortcuts to adiabaticity with counterdiabatic drivings. Benefited from the shorter duration times and less sensitivity to timing errors and parameter imperfections, high‐fidelity quantum operations can be performed with the accessible decoherence rates. The present protocol could offer a feasible route towards optimized operations on superconducting qubits in a circuit QED.
A simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines based on accurate mass, A + 1 and A + 2 isotopic peaks using Fourier transform ion cyclotron resonance mass spectrometry
Authors: Xu Lu , Zhang Yu , Zhang Qingyu , Wang Xue , Chu Xiaowen , Li Xintong , Sui Wenwen , Han Fei 
Published: August 2020

RationaleRecently, isotopic fine structures derived from Fourier transform ion cyclotron resonance mass spectrometry have been used to determine the molecular formula for unknown compounds in many complex systems. However, a simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines (TCMs) based on accurate mass, A + 1 and A + 2 isotopic peaks is necessary.MethodsSalviae miltiorrhizae was selected as a representative species. First, the chemical constituents were chromatographically separated and their accurate masses were obtained. The A + 1 and A + 2 isotopic peaks of all chemical constituents were then also acquired. Finally, the chemical formulae of the chemical constituents were determined.ResultsIn the sample of Salviae miltiorrhizae, the formulae of 38 CHO‐containing chemical constituents were quickly determined, and all chemical constituents were identified using their tandem mass spectrometric data. Moreover, the method was validated by comparison of the A + 1 and A + 2 isotopic peaks, their fragmentation patterns and the retention times of six selected standard substances.ConclusionsThe results demonstrate that the described strategy performs well for molecular formula determination of chemical constituents in TCMs. This also indicates that this method will be meaningful for the structural identification of chemical constituents of TCMs.
Efficient autonomous navigation for planetary rovers with limited resources
Authors: Gerdes Levin , Azkarate Martin , Sánchez‐Ibáñez José Ricardo , Joudrier Luc , Perez‐del‐Pulgar Carlos Jesús 
Published: August 2020

AbstractRovers operating on Mars require more and more autonomous features to fulfill their challenging mission requirements. However, the inherent constraints of space systems render the implementation of complex algorithms an expensive and difficult task. In this paper, we propose an architecture for autonomous navigation. Efficient implementations of autonomous features are built on top of the ExoMars path following navigation approach to enhance the safety and traversing capabilities of the rover. These features allow the rover to detect and avoid hazards and perform significantly longer traverses planned by operators on the ground. The efficient navigation approach has been implemented and tested during field test campaigns on a planetary analogue terrain. The experiments evaluated the proposed architecture by autonomously completing several traverses of variable lengths while avoiding hazards. The approach relies only on the optical Localization Cameras stereo bench, a sensor that is found in all current rovers, and potentially allows for computationally inexpensive long‐range autonomous navigation in terrains of medium difficulty.
Mesenchymal stromal cells for sepsis and septic shock: Lessons for treatment of COVID-19
Authors: Laroye Caroline , Gibot Sébastien , Huselstein Céline , Bensoussan Danièle 
Published: August 2020

Abstract
Sepsis is defined as life-threatening organ dysfunction caused by a deregulated immune host response to infection. The emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has highlighted this multifactorial and complex syndrome. The absence of specific treatment neither against SARS-CoV-2 nor against acute respiratory distress syndrome (ARDS), the most serious stage of this infection, has emphasized the need to find alternative treatments. Several therapeutics are currently being tested, including mesenchymal stromal cells. These cells, already used in preclinical models of ARDS, sepsis, and septic shock and also in a few clinical trials, appear well-tolerated and promising, but many questions remain unanswered.

Significance statement Sepsis is defined as life-threatening organ dysfunction caused by a deregulated immune host response to infection. The emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has highlighted this multifactorial and complex syndrome. The absence of specific treatment neither against SARS-CoV-2 nor against acute respiratory distress syndrome (ARDS), the most serious stage of this infection, has emphasized the need to find alternative treatments. Several therapeutics are currently being tested, including, mesenchymal stromal cells. These cells, already used in preclinical models of ARDS, sepsis, and septic shock and also in a few clinical trials, appear well-tolerated and promising.
FPFTS: A joint fuzzy particle swarm optimization mobility‐aware approach to fog task scheduling algorithm for Internet of Things devices
Authors: Javanmardi Saeed , Shojafar Mohammad , Persico Valerio , Pescapè Antonio 
Published: August 2020

SummaryIn the Internet of Things (IoT) scenario, the integration with cloud‐based solutions is of the utmost importance to address the shortcomings resulting from resource‐constrained things that may fall short in terms of processing, storing, and networking capabilities. Fog computing represents a more recent paradigm that leverages the wide‐spread geographical distribution of the computing resources and extends the cloud computing paradigm to the edge of the network, thus mitigating the issues affecting latency‐sensitive applications and enabling a new breed of applications and services. In this context, efficient and effective resource management is critical, also considering the resource limitations of local fog nodes with respect to centralized clouds. In this article, we present FPFTS, fog task scheduler that takes advantage of particle swarm optimization and fuzzy theory, which leverages observations related to application loop delay and network utilization. We evaluate FPFTS using an IoT‐based scenario simulated within iFogSim, by varying number of moving users, fog‐device link bandwidth, and latency. Experimental results report that FPFTS compared with first‐come first‐served (respectively, delay‐priority) allows to decrease delay‐tolerant application loop delay by 85.79% (respectively, 86.36%), delay sensitive application loop delay by 87.11% (respectively, 86.61%), and network utilization by 80.37% (respectively, 82.09%), on average.
Applications of isodesmic‐type reactions for computational thermochemistry
Authors: Chan Bun , Collins Eric , Raghavachari Krishnan 
Published: August 2020

AbstractIn computational thermochemistry, “isodesmic‐type” reactions play a significant role for obtaining accurate thermochemical quantities using low‐cost methods that can be applied to large systems. This review touches on some of the examples. For instance, a series of relative bond dissociation energies (BDEs) have been devised to calculate absolute BDEs with near‐chemical‐accuracy (~5 kJ mol−1) using density functional theory (DFT) methods. To facilitate the applicability of isodesmic‐type reactions, the connectivity‐based hierarchy (CBH) has been developed to automate the systematic generation of isodesmic‐type reaction schemes, and applied to large organic and biomolecular systems. The related netCBH scheme yields accurate reaction energies in complex organic reactions, achieving coupled‐cluster quality results at DFT cost. Isodesmic‐type reactions have been used to obtain heats of formation for medium‐sized fullerenes, with uncertainties of ~20 kJ mol−1 up to C180. In comparison, the literature C60 heat of formation has an uncertainty of 100 kJ mol−1. Importantly, it fills the gap in which heats of formation for those larger fullerenes are not available. These studies showcase how isodesmic‐type reactions propel the accuracy of quantum chemistry computations to a level that rivals or even betters modern experimental determinations, particularly for systems that are difficult to study experimentally.This article is categorized under:
Structure and Mechanism > Reaction Mechanisms and Catalysis
Electronic Structure Theory > Combined QM/MM Methods
Theoretical and Physical Chemistry > Thermochemistry
Regaining the History of Deer Populations and Densities in the Southeastern United States
Authors: Hanberry Brice B. , Hanberry Phillip 
Published: August 2020

ABSTRACTDespite widespread interest in white‐tailed deer (Odocoileus virginianus) in the southeastern United States, historical deer populations and densities have not been compiled into one accessible source. We digitized maps from 1950, 1970, 1982, and 2003 and reviewed literature to quantify population sizes and densities in the Southeast, although previous estimates may not be accurate. Deer population sizes declined to a minimum of <215,000 during the early 1900s. Population sizes and mean deer densities were 304,000 and 0.22 deer/km2 by 1940, 476,000 and 0.35 deer/km2 by 1950, 2.9 million to 4.1 million and 2.2 to 3.1 deer/km2 by approximately 1970, 6.2 million and 4.6 deer/km2 by 1982, and 10.8 million to 12 million and 8 to 9 deer/km2 by about 2003. Although our estimates are likely not completely accurate in space and time, due to difficulty of counting animals, they provide the best available information and a range and trend in values, with general corroboration among sources. The current population size may be greater than during pre‐Euro‐American settlement, when based on minimum historical deer densities, or, conversely, the current population may be within the bounds of mid to high historical deer densities. Large deer densities trigger a research need to evaluate deer effects on vegetation, but threshold densities when deer are damaging to herbaceous plants may need to be reconsidered. Instead, we conjecture that deer may be considered a natural disturbance helpful in controlling increased tree densities during the past century, albeit placing a secondary stress upon declining herbaceous plants, which are losing ground to trees. © 2020 The Wildlife Society.
Between Taxes, Criminal Law and Health Care: The Fight Against Illicit Tobacco Trade in Germany
Authors: Engelhart Marc 
Published: August 2020

AbstractThe German chapter deals with illicit trade of tobacco goods in Germany, its regulation by law, the authorities responsible for preventive and repressive aspects of fighting illicit trade and the procedures that apply as well as the relevance of illicit trade in practice. Repressive regulations in the field can mainly be found in tax criminal law. The specific area of tobacco tax criminal law (Tabaksteuerstrafrecht) is a special matter of excise tax criminal law (Verbrauchssteuerstrafrecht). Tax criminal law follows the general criminal law rules and therefore the criminal courts are responsible, which means that their point of view can differ from that of the fiscal courts. The main offense in tax criminal law is § 370 AO (tax evasion), which is accompanied by special regulations in the Tabaksteuergesetz (Tobacco tax law—TabStG). In practice, besides the criminal justice authorities the custom authorities play a major role in investigating tobacco crimes, mainly the Customs Criminal Investigation Office (Zollkriminalamt—ZKA) and its local offices.
Two-loop superstring five-point amplitudes. Part I. Construction via chiral splitting and pure spinors
Authors: D’Hoker Eric , Mafra Carlos R. , Pioline Boris , Schlotterer Oliver 
Published: August 2020

Abstract
The full two-loop amplitudes for five massless states in Type II and Heterotic superstrings are constructed in terms of convergent integrals over the genus-two moduli space of compact Riemann surfaces and integrals of Green functions and Abelian differentials on the surface. The construction combines elements from the BRST cohomology of the pure spinor formulation and from chiral splitting with the help of loop momenta and homology invariance. The α′ → 0 limit of the resulting superstring amplitude is shown to be in perfect agreement with the previously known amplitude computed in Type II supergravity. Investigations of the α′ expansion of the Type II amplitude and comparisons with predictions from S-duality are relegated to a first companion paper. A construction from first principles in the RNS formulation of the genus-two amplitude with five external NS states is relegated to a second companion paper.
The Tree of Good Semigroups in $${\mathbb {N}}^2$$ and a Generalization of the Wilf Conjecture
Authors: Maugeri Nicola , Zito Giuseppe 
Published: August 2020

AbstractGood subsemigroups of $${\mathbb {N}}^d$$

N

d

have been introduced as the most natural generalization of numerical ones. Although their definition arises by taking into account the properties of value semigroups of analytically unramified rings (for instance the local rings of an algebraic curve), not all good semigroups can be obtained as value semigroups, implying that they can be studied as pure combinatorial objects. In this work, we are going to introduce the definition of length and genus for good semigroups in $${\mathbb {N}}^d$$

N

d

. For $$d=2$$

d
=
2

, we show how to count all the local good semigroups with a fixed genus through the introduction of the tree of local good subsemigroups of $${\mathbb {N}}^2$$

N

2

, generalizing the analogous concept introduced in the numerical case. Furthermore, we study the relationships between these elements and others previously defined in the case of good semigroups with two branches, as the type and the embedding dimension. Finally, we show that an analogue of Wilf’s conjecture fails for good semigroups in $${\mathbb {N}}^2$$

N

2

.
Empfehlungen zur Therapie der akuten Appendizitis
Authors: Andric M. , Kalff J. C. , Schwenk W. , Farkas S. , Hartwig W. , Türler A. , Croner R. 
Published: August 2020

ZusammenfassungDer Paradigmenwechsel im Behandlungskonzept der akuten Appendizitis sorgt aktuell für intensive Diskussionen. Die Diagnosestellung und Differenzierung einer unkomplizierten von einer komplizierten Appendizitis sowie die Auswahl einer adäquaten Therapie sind herausfordernd, insbesondere seitdem konservative Therapiemodelle publiziert wurden. Die laparoskopische Appendektomie stellt weiterhin den Standard für die meisten Fälle dar. Leitlinien zur Behandlung einer akuten Appendizitis existieren in Deutschland nicht. Eine Expertengruppe hat daher nach 3 Treffen insgesamt 21 Empfehlungen zur Behandlung der akuten Appendizitis erarbeitet. Es wurden PICO(Population-Intervention-Comparison-Outcome)-Fragen definiert und die Empfehlungen im Rahmen eines Delphi-Votums finalisiert. Die Ergebnisse wurden vor dem Hintergrund der aktuellen Literatur erarbeitet. Das Ziel dieser Initiative war es, eine grundlegende Entscheidungshilfe für die klinische Routine in der Behandlung der akuten Appendizitis zu etablieren.