bluuebunny/crossref_metadata_2025_split huggingface dataset:
Divalent transition metal complexes of nitrogen, oxygen and sulfur containing ligand: design, structural, spectral, pH-metric, theoretical molecular modeling, analytical and mechanism studies
Authors: Akl Magda A. , Al-Awadhi Mohammed M. H. , El-Zeny Abdelrahman S. 
Published: September 2023

AbstractIn the present study, the 1-Nicotinoyl-4-phenyl thiosemicarbazide (H2NPT) multidentate nitrogen, oxygen and sulfur containing ligand is being synthesized in a simple single step reaction by condensing 1:1 molar ratio of ethanolic solutions of both phenyl isothiocyanate and nicotinoyl hydrazine. The prepared H2NPT and its complexes with Co2+, Ni2+ and Zn2+ and Cu2+ were characterized by pH-metric titrations, elemental analysis, FTIR, electronic spectra and thermogravimetric (TGA) analyses. The association constant of the ligand and the stability constants of its complexes were calculated by pH-metric measurements in 50% ethanol–water mixture. Also, DFT method was used to draw the geometry of all compounds and the parameters such as bond lengths, bond angles, dipole moment, Frontier orbitals (HOMO, LUMO), MEP and other energetic parameters (optical energy gap, softness, hardness, electronegativity) were evaluated. The prepared H2NPT reacted with Co2+, Ni2+ and Zn2+ and Cu2+ metal ions to form colored precipitates that were readily floated to the surface solution using oleic acid (HOL) surfactant with vigorous shaking of the flotation cell. The heavy metals' concentrations in the dissolved precipitates are determined by flame atomic absorption spectrometry (FAAS). The different parameters affecting the flotation process were thoroughly investigated, viz. pH of sample solution, concentration of ligand, metal ions and HOL, temperature and interfering ions. Nano-gram quantities of Cu2+, Co2+, Ni2+ and Zn2+in 1500-ml samples are quantitatively determined with 1-Nicotinoyl-4-phenyl thiosemicarbazide (H2NPT) at pH 3.0–6.5 for Cu2+ and at 7.0–7.5 for Co2+, Ni2+ and Zn2+. The concentrations of these heavy metals are increased 300-fold. Interferences, on the flotation process, from various foreign ions were avoided by adding excess H2NPT. The mode of chelation between H2NPT and the investigated metal ions is proposed to be through the S, N and/or O atoms of the ligand. The mechanism of flotation is proposed to be due to an electrostatic interaction between the HOL surfactant and the formed metal–ligand complexes through H-bond formation. The proposed multi-element flotation methodology has been utilized for the determination of the analytes in certified reference materials, alloys, synthetic mixtures and in water samples with a recovery % more than 90% and a relative standard deviation (RSD), as a precision < 2%.
Understanding the biases to sepsis surveillance and quality assurance caused by inaccurate coding in administrative health data
Authors: Schwarzkopf Daniel , Rose Norman , Fleischmann-Struzek Carolin , Boden Beate , Dorow Heike , Edel Andreas , Friedrich Marcus , Gonnert Falk A. , Götz Jürgen , Gründling Matthias , Heim Markus , Holbeck Kirill , Jaschinski Ulrich , Koch Christian , Künzer Christian , Le Ngoc Khanh , Lindau Simone , Mehlmann Ngoc B. , Meschede Jan , Meybohm Patrick , Ouart Dominique , Putensen Christian , Sander Michael , Schewe Jens-Christian , Schlattmann Peter , Schmidt Götz , Schneider Gerhard , Spies Claudia , Steinsberger Ferdinand , Zacharowski Kai , Zinn Sebastian , Reinhart Konrad 
Published: September 2023

Abstract
Purpose
Timely and accurate data on the epidemiology of sepsis are essential to inform policy decisions and research priorities. We aimed to investigate the validity of inpatient administrative health data (IAHD) for surveillance and quality assurance of sepsis care.

Methods
We conducted a retrospective validation study in a disproportional stratified random sample of 10,334 inpatient cases of age ≥ 15 years treated in 2015–2017 in ten German hospitals. The accuracy of coding of sepsis and risk factors for mortality in IAHD was assessed compared to reference standard diagnoses obtained by a chart review. Hospital-level risk-adjusted mortality of sepsis as calculated from IAHD information was compared to mortality calculated from chart review information.

Results
ICD-coding of sepsis in IAHD showed high positive predictive value (76.9–85.7% depending on sepsis definition), but low sensitivity (26.8–38%), which led to an underestimation of sepsis incidence (1.4% vs. 3.3% for severe sepsis-1). Not naming sepsis in the chart was strongly associated with under-coding of sepsis. The frequency of correctly naming sepsis and ICD-coding of sepsis varied strongly between hospitals (range of sensitivity of naming: 29–71.7%, of ICD-diagnosis: 10.7–58.5%). Risk-adjusted mortality of sepsis per hospital calculated from coding in IAHD showed no substantial correlation to reference standard risk-adjusted mortality (r = 0.09).

Conclusion
Due to the under-coding of sepsis in IAHD, previous epidemiological studies underestimated the burden of sepsis in Germany. There is a large variability between hospitals in accuracy of diagnosing and coding of sepsis. Therefore, IAHD alone is not suited to assess quality of sepsis care.
Indoor falls and number of previous falls are independent risk factors for long-term mortality after a hip fracture
Authors: Barceló Montserrat , Casademont Jordi , Mascaró Jordi , Gich Ignasi , Torres Olga Herminia 
Published: September 2023

Abstract
Background
Hip fractures are almost always the result of a fall. Causes and circumstances of falls may differ between frail and vigorous patients.

Aim
To describe the circumstances of falls causing hip fractures, number of falls during the previous year, and their association with long-term mortality.

Patients and methods
The study is a retrospective review conducted in a tertiary university hospital serving a population of 425,000 inhabitants in Barcelona. All patients admitted with hip fractures with medical records describing the circumstances and number of previous falls were included. The number of falls in the previous 12 months was recorded, including the one causing the fracture. The circumstances of the index fall were dichotomized according to whether it was from the patient’s own height or above; day or night; indoors or outdoors, due to intrinsic or extrinsic causes. Cumulative mortality was recorded for almost 5 years after hip fracture.

Results
Indoor falls were strongly associated with shorter survival. Falling more than once in the previous year was also a risk factor for long-term mortality (hazard ratio 1.461, p < 0.001 and hazard ratio 1.035, p = 0.008 respectively).

Conclusion
Indoor falls and falling more than once in the previous year are long-term risk factors for mortality after hip fractures. It is always essential to take a careful patient history on admission to determine the number of falls and their circumstances, and special care should be taken to reduce mortality in patients at high risk.
A Theory for Covid-19 Testing to Save Both Resources and Time
Authors: Lee Chihjen , Lee Allison , Wang Lena 
Published: September 2023

AbstractIn Los Angeles, at one point, the Covid-19 testing positivity rate was 6.25%, or one in sixteen. This translates to, on average, one in sixteen specimens testing positive and the vast majority testing negative. Usually, we run sixteen tests on sixteen specimens to identify the positive one(s). This process can be time consuming and expensive. Since a group of negative specimens pooled together for testing will produce a negative result, one single test could potentially eliminate many specimens. Only when the pooled specimen tests positive do we need further testing to identify the positive one(s). Based on this concept, we designed a strategy that will identify the positive specimen(s) efficiently. Assuming one in sixteen specimens is positive, we find that only four tests are needed. Furthermore, we can run them simultaneously, saving both resources and time. Although, in the real world, we cannot make the same assumption of only one positive specimen, the same strategy works with slight modification and proves to be much more efficient than the conventional testing. Our strategy returns an answer 48% of the time in four tests and one time cycle. Overall, the average number of tests is seven or eight depending on the follow-up testing, and the average time cycle is about one and a half.
Selective laser melting of H13 tool steel powder: effect of process parameter on complex part production
Authors: Impaziente F. , Giorleo L. , Mazzucato F. 
Published: September 2023

AbstractThis research work presents the investigation of H13 tool steel powder in the production of parts characterized by complex features via selective laser melting. The authors proposed a benchmark geometry with 40 mm nominal height, self-supported overhanging structure and internal channels. To investigate powder printability and process capabilities, an experimental campaign was designed as a function of laser power, scan speed and hatching distance. Full dense parts exhibiting 99.92% internal density have been achieved by imposing a laser power equal to 150 W, a scan speed equal to 500 mm/s and a hatching distance equal to 120 µm, while high geometrical accuracy in terms of no material drops along sample edges and low-dimensional deviations of the realized sloping surfaces (i.e., + 0.23° and − 0.90° for nominal 35° and 40° overhang, respectively) has been achieved for 150 W, 1000 mm/s, and 100 µm. Findings open the way to use SLM technology in the design of advanced cutting tool solutions.
Exploring the Alignment of Visual Languaging with a Pluriliteracies Model for Deeper Learning in English Language Classrooms
Authors: Chen Dandan 
Published: September 2023

AbstractImpacted by globalisation, shifts in conceptualisations of language and literacy call for alternative pedagogic practices. This study explores how learner-driven, teacher-learner ‘owned’ learning spaces can be constructed to promote learners’ pluriliteracies development involving transcultural language use with multimodal resources for meaning-making. To contribute to current shifts in thinking, this research investigates the role of visualisation in English language classrooms to explore the alignment of a visual strategy within a pluriliteracies model to enhance learning, teaching, and learner agency. Sixteen younger learners from a primary school in China experimented with drawings for English language learning via an online platform to examine the complementary coordination between visualisation and languaging. Implications for furthering the study of visualising and communicating learning in Learning Conversations will be discussed.
An Automated Procedure for Continuous Dynamic Monitoring of Structures: Theory and Validation
Authors: Ardila Y. V. , Gómez-Araújo I. D. , Villalba-Morales J. D. 
Published: September 2023

Abstract
Introduction
Stability diagrams are a helpful tool for operational modal analysis to obtain the physical modes of a structure. These modes can be defined by visualizing stable columns formed by consistently identified modes over a range of model orders. Extracting these modes manually becomes an obstacle if continuous identification of modal parameters is required.

Materials and methods
In this paper, a procedure is configured to automatically interpret the stability diagrams constructed with the identification results of the SSI-COV/ref algorithm. This procedure is based on some methodologies found in the literature, which follow three stages. First, a stability diagram cleaning stage is defined where modal validation criteria and partitioning clustering algorithms are used to detect spurious modes. Second, a mode grouping stage based on a hierarchical clustering algorithm is implemented to form sets of modes that share similar modal information. Finally, a selection stage is applied to define representative modal parameters from the set of physical modes.

Results
The proposed procedure is validated by simulating a beam-type structural model with ten degrees of freedom affected by ambient temperature functions. Natural frequencies computed for the DT140 and DT220 datasets collection with the frequency-domain decomposition method agree with the computed ones with the proposed procedure, presenting MAC coefficients higher than 0.97. A total of 192 datasets are simulated, and the acceleration responses are polluted with two noise levels, SRN = 40 [dB] and SNR = 20 [dB].

Conclusions
For the analyzed beam, the modal tracking results showed that the procedure could perform continuous identification automatically. The variations in the natural frequencies are correlated to the variations in the ambient temperature functions.
The Case for Assessing and Reporting on Facilitator Fidelity: Introducing the Fidelity of Implementation in Parenting Programs Guideline
Authors: Martin Mackenzie , Shenderovich Yulia , Caron E. B. , Smith Justin D. , Siu Godfrey , Breitenstein Susan M. 
Published: September 2023

AbstractThe sizeable body of evidence indicating that parenting programs have a positive impact on children and families highlights the potential public health benefits of their implementation on a large scale. Despite evidence and global attention, beyond the highly controlled delivery of parenting programs via randomized trials, little is known about program effectiveness or how to explain the poorer results commonly observed when implemented in community settings. Researchers, practitioners, and policymakers must work together to identify what is needed to spur adoption and sustainment of evidence-based parenting programs in real-world service systems and how to enhance program effectiveness when delivered via these systems. Collecting, analyzing, and using facilitator fidelity data is an important frontier through which researchers and practitioners can contribute. In this commentary, we outline the value of assessing facilitator fidelity and utilizing the data generated from these assessments; describe gaps in research, knowledge, and practice; and recommend directions for research and practice. In making recommendations, we describe a collaborative process to develop a preliminary guideline—the Fidelity of Implementation in Parenting Programs Guideline or FIPP—to use when reporting on facilitator fidelity. Readers are invited to complete an online survey to provide comments and feedback on the first draft of the guideline.
Debiasing Strategies for Conversational AI: Improving Privacy and Security Decision-Making
Authors: Leschanowsky Anna , Popp Birgit , Peters Nils 
Published: September 2023

AbstractWith numerous conversational AI (CAI) systems being deployed in homes, cars, and public spaces, people are faced with an increasing number of privacy and security decisions. They need to decide which personal information to disclose and how their data can be processed by providers and developers. On the other hand, designers, developers, and integrators of conversational AI systems must consider users’ privacy and security during development and make appropriate choices. However, users as well as other actors in the CAI ecosystem can suffer from cognitive biases and other mental flaws in their decision-making resulting in adverse privacy and security choices. Debiasing strategies can help to mitigate these biases and improve decision-making. In this position paper, we establish a novel framework for categorizing debiasing strategies, show how existing privacy debiasing strategies can be adapted to the context of CAI, and assign them to relevant stakeholders of the CAI ecosystem. We highlight the unique possibilities of CAI to foster debiasing, discuss limitations of the strategies, and identify research challenges.
Simultaneous Production and Consumption of Soil N2O Creates Complex Effects on Its Stable Isotope Composition
Authors: Amundson Ronald , Mills Jennifer V. , Lammers Laura N. , Barthel Matti , Gallarotti Nora , Six Johan , Gebauer Gerhard , Maurer Greg E. 
Published: September 2023

AbstractThe stable N and O isotope composition of soil and soil‐respired N2O is increasingly measured, yet a solid theoretical framework for interpreting the data remains to be developed. Here, the physical processes that affect soil N2O and its isotopes are embedded in a diffusion/reaction model. Numerical experiments are compared to data to demonstrate how various soil processes influence depth profiles and surface fluxes of soil N2O, δ15NN2O, and δ18ON2O. Model predictions and data suggest that the isotope composition of the net N2O soil flux, in soils that have N2O consumption, is a function of the net flux rate, and the isotope differences between the atmosphere and the biological source. Asymptotically large negative or positive δ15Nflux and δ18Oflux values occur as the net soil N2O flux approaches zero from positive or negative flux rates, respectively. This implies that the isotopic imprint of soil fluxes on the global atmospheric N2O pool is more variable than previously suggested. Additionally, the observed isotope values in static flux chambers are possibly complicated by the fact that consumption fluxes increase as the concentration in the chambers increases. This work reveals that even simple chamber flux measurements may possess isotope effects imparted by consumption during the chamber measurement and suggests ways to experimentally test this possibility. Additionally, simple methods to estimate depth‐dependent net production/consumption and its isotope effects are suggested. However, understanding the gross rates of the production and consumption of soil N2O remains an elusive goal.
a‐Positive: A Robust Estimator of the Earthquake Rate in Incomplete or Saturated Catalogs
Authors: van der Elst Nicholas J. , Page Morgan T. 
Published: September 2023

AbstractDetection thresholds in earthquake catalogs frequently change in time due to station coverage improvements and network saturation effects during active periods such as mainshock‐aftershock cascades. This presents a challenge to seismicity‐rate estimation; there is a tradeoff between using as low a minimum magnitude as possible to maximize data while not undercounting the rate due to catalog incompleteness. Here we present a simple method, “a‐positive,” which makes use of differential statistics to robustly estimate the seismicity rate in catalogs with time‐varying detection thresholds. We demonstrate the effectiveness of this method for a centuries‐long, hybrid earthquake catalog with both historical and instrumentally‐detected earthquakes in the Central and Eastern U.S., as well as for the 2019 Ridgecrest aftershock sequence in California, which has rapid changes in completeness due to network saturation. We find that the a‐positive method leads to more precise and less biased estimates of seismicity rate than traditional methods. In addition, with our improved estimate of earthquake rate early in the aftershock cascade, we find no evidence of rate‐saturation at short times from the mainshock; that is, the Omori c‐value is not distinguishable from zero.
Numerical Investigation of Influential Factors in Hydraulic Fracturing Processes Using Coupled Discrete Element‐Lattice Boltzmann Method
Authors: Zhu Weiwei , Chen Zhiqiang , He Xupeng , Tian Zhiguo , Wang Moran 
Published: September 2023

AbstractHydraulic fracturing is widely used to stimulate unconventional reservoirs, but a systematic and comprehensive investigation into the hydraulic fracturing process is insufficient. In this work, a discrete element‐lattice Boltzmann method is implemented to simulate the hydro‐mechanical behavior in a hydraulic fracturing process. Different influential factors, including treatment parameters (injection rates and fluid viscosity), formation parameters (in situ stress states and natural fractures) and rock properties (heterogeneity of rock strengths and rock permeability), are considered and their impacts on the initiation and propagation of hydraulic fractures are evaluated. A higher injection rate, increased viscosity, and larger in situ stress will lead to an increase in the initiation pressure. Conversely, higher formation permeability and a greater degree of heterogeneity in bond strengths will result in a decrease in the initiation pressure. The complexity of generated fractures is significantly influenced by the injection rate and degree of heterogeneity. However, fluid viscosity, in situ stress states, and formation permeability individually do not affect the geometrical complexity. Shear displacement can occur during a hydraulic fracturing process due to increased pore pressure and variations in in situ stress caused by injected fluid. Low‐viscosity fluid with a high injection rate can have a significant pressure buildup and generate complex fracture networks in low‐permeability heterogeneous formations. Natural fractures can significantly impact the complexity of generated fractures, while more in‐depth research is required regarding complex natural fracture distributions.
The Rossby Normal Mode as a Physical Linkage in a Machine Learning Forecast Model for the SST and SSH of South China Sea Deep Basin
Authors: Lin Zikuan , Zhang Shaoqing , Zhang Zhengguang , Yu Xiaolin , Gao Yang 
Published: September 2023

AbstractMachine learning (ML) has been widely applied in Earth sciences, but its black‐box nature still remains. Existing techniques for interpretable ML developed by deep learning researchers are not satisfactory in understanding physical problems. In this study, our objective is to establish the physical linkage between features extracted from ML model and results derived from physical equations that describe the problem. This approach aims to provide a more comprehensible way of understanding an ML model. We select a less complex ML forecasting model, consisting of traditional statistical algorithms, which effectively forecast sea surface temperature anomaly (SSTA) and sea level anomaly (SLA) of the South China Sea (SCS) in 30 days ahead. Here, we focus on the SLA prediction and detect the physical mechanism of model capability to predict SCS SLA. Previous study has identified Rossby normal modes as the physical mechanism for long‐lived eddies in SCS in previous study. We here demonstrate the relationship between the ML model and Rossby normal modes in SCS in terms of temporal variations and spatial distributions of water mass. The model's skill in predicting Rossby normal modes partially explains its skill in predicting SLA, thereby providing a more transparent and interpretable basis for forecasts in SCS.