bluuebunny/crossref_metadata_2025_split huggingface dataset:
Predicting the oxidation states of Mn ions in the oxygen-evolving complex of photosystem II using supervised and unsupervised machine learning
Authors: Amin Muhamed 
Published: July 2022

AbstractSerial Femtosecond Crystallography at the X-ray Free Electron Laser (XFEL) sources enabled the imaging of the catalytic intermediates of the oxygen evolution reaction of Photosystem II (PSII). However, due to the incoherent transition of the S-states, the resolved structures are a convolution from different catalytic states. Here, we train Decision Tree Classifier and K-means clustering models on Mn compounds obtained from the Cambridge Crystallographic Database to predict the S-state of the X-ray, XFEL, and CryoEM structures by predicting the Mn’s oxidation states in the oxygen-evolving complex. The model agrees mostly with the XFEL structures in the dark S1 state. However, significant discrepancies are observed for the excited XFEL states (S2, S3, and S0) and the dark states of the X-ray and CryoEM structures. Furthermore, there is a mismatch between the predicted S-states within the two monomers of the same dimer, mainly in the excited states. We validated our model against other metalloenzymes, the valence bond model and the Mn spin densities calculated using density functional theory for two of the mismatched predictions of PSII. The model suggests designing a more optimized sample delivery and illumiation systems are crucial to precisely resolve the geometry of the advanced S-states to overcome the noncoherent S-state transition. In addition, significant radiation damage is observed in X-ray and CryoEM structures, particularly at the dangler Mn center (Mn4). Our model represents a valuable tool for investigating the electronic structure of the catalytic metal cluster of PSII to understand the water splitting mechanism.
Sums of Squares Polynomial Program Reformulations for Adjustable Robust Linear Optimization Problems with Separable Polynomial Decision Rules
Authors: Jeyakumar V. , Lee J. H. , Lee G. M. , Li G. , Woolnough D. 
Published: July 2022

AbstractWe show that adjustable robust linear programs with affinely adjustable box data uncertainties under separable polynomial decision rules admit exact sums of squares (SOS) polynomial reformulations. These problems share the same optimal values and admit a one-to-one correspondence between the optimal solutions. A sum of squares representation of non-negativity of a separable non-convex polynomial over a box plays a key role in the reformulation. This reformulation allows us to find adjustable robust solutions of uncertain linear programs under box data uncertainty by numerically solving their associated equivalent SOS polynomial optimization problem using semi-definite linear programming. We illustrate how the quality of the adjustable robust solution of a robust optimization problem with polynomial decision rules improves as the degree of the polynomial increases. Our results demonstrate that the adjustable robust solutions approach the actual optimal solution as the degree of the polynomial increases from one to fifteen.
Checking transformation efficiency for different Lagenaria siceraria genotypes by using seed germination pouches as a growth carrier
Authors: Wang Ying , Huang Lijuan , Li Yanwei , Feng Zishan , Mu Zihan , Wang Jian , Wu Xinyi , Wang Baogen , Lu Zhongfu , Li Guojing , Wu Xiaohua 
Published: July 2022

AbstractBottle gourd [Lagenaria siceraria (Mol.) Standl.] is one of the most common horticultural and medicinal crops. Genetic transformation is a rate-limiting step in unraveling the function of genes and molecular breeding in this non-model crop. In this study, we established an optimized protocol for transformation using a seed germination pouch as a growth carrier and developed bottle gourd composite plants. Overground explants were inoculated with Agrobacterium rhizogenes strain R1000, which harbored a binary vector pBI121 carrying the GUS reporter gene. The integration of GUS into transgenic roots was confirmed via reverse transcription-polymerase chain reaction and histochemical staining. Furthermore, we screened for desirable genotypes from 14 bottle gourd germplasm collections based on the number of induced roots, transformation efficiency, and induction rate, and “Changguang” (transformation efficiency, approximately 36.8%) was selected as the genotype suitable for hairy root induction in bottle gourd. The optimized protocol presented here is a rapid, suitable, and efficient tool for studying the function of genes and root biology of bottle gourd in the future.
Analysis of mold and mycotoxins in naturally infested indoor building materials
Authors: Lindemann Viktoria , Schleiner Tim , Maier Ulrich , Fels Hubert , Cramer Benedikt , Humpf Hans-Ulrich 
Published: July 2022

AbstractHealth issues of residents of mold-infested housing are reported on a regular basis, and reasons for the arising impairments can be manifold. One possible cause are the toxic secondary metabolite produced by indoor microfungi (mycotoxins). To enable a more thorough characterization of the exposure to mycotoxins in indoor environments, data on occurrence and quantities of mycotoxins is essential. In the presented study, 51 naturally mold-infested building material samples were analyzed applying a previously developed method based on ultra-high performance liquid chromatography (UHPLC) separation in combination with triple-quadrupole mass spectrometry (TQMS) detection. A total of 38 secondary metabolites derived from different indoor mold genera like Aspergillus, Fusarium, Penicillium, and Stachybotrys were analyzed, of which 16 were detectable in 28 samples. As both the spectrum of target analytes and the investigated sample matrices showed high chemical varieties, an alternative calibration approach was applied complementary to identify potentially emerging matrix effects during ionization and mass spectrometric detection. Overall, strong alterations of analyte signals were rare, and compensation of considerable matrix suppression/enhancement only had to be performed for certain samples. Besides mycotoxin determination and quantification, the presence of 18 different mold species was confirmed applying microbiological approaches in combination with macro- and microscopic identification according to DIN ISO 16000–17:2010–06. These results additionally highlight the diversity of mycotoxins potentially arising in indoor environments and leads to the assumption that indoor mycotoxin exposure stays an emerging topic of research, which has only just commenced.
Technology as Driver for Morally Motivated Conceptual Engineering
Authors: Veluwenkamp Herman , Capasso Marianna , Maas Jonne , Marin Lavinia 
Published: July 2022

AbstractNew technologies are the source of uncertainties about the applicability of moral and morally connotated concepts. These uncertainties sometimes call for conceptual engineering, but it is not often recognized when this is the case. We take this to be a missed opportunity, as a recognition that different researchers are working on the same kind of project can help solve methodological questions that one is likely to encounter. In this paper, we present three case studies where philosophers of technology implicitly engage in conceptual engineering (without naming it as such). We subsequently reflect on the case studies to find out how these illustrate conceptual engineering as an appropriate method to deal with pressing concerns in the philosophy of technology. We have two main goals. We first want to contribute to the literature on conceptual engineering by presenting concrete examples of conceptual engineering in the philosophy of technology. This is especially relevant, because the technologies that are designed based on the conceptual work done by philosophers of technology potentially have crucial moral and social implications. Secondly, we want to make explicit what choices are made when doing this conceptual work. Making explicit that some of the implicit assumptions are, in fact, debated in the literature allows for reflection on these questions. Ultimately, our hope is that conscious reflection leads to an improvement of the conceptual work done.
Phononic origin of structural lubrication
Authors: Dong Yun , Wang Yongkang , Duan Zaoqi , Huang Shuyu , Tao Yi , Lu Xi , Zhang Yan , Kan Yajing , Wei Zhiyong , Li Deyu , Chen Yunfei 
Published: July 2022

AbstractAtomistic mechanisms of frictional energy dissipation have attracted significant attention. However, the dynamics of phonon excitation and dissipation remain elusive for many friction processes. Through systematic fast Fourier transform analyses of the frictional signals as a silicon tip sliding over a graphite surface at different angles and velocities, we experimentally demonstrate that friction mainly excites non-equilibrium phonons at the washboard frequency and its harmonics. Using molecular dynamics simulations, we further disclose the phononic origin of structural lubrication, i.e., the drastic reduction of friction force as the contact angle between two commensurate surfaces changes. In commensurate contacting states, friction excites a large amount of phonons at the washboard frequency and many orders of its harmonics that perfectly match each other in the sliding tip and substrate, while for incommensurate cases, only limited phonons are generated at mismatched washboard frequencies and few low order harmonics in the tip and substrate.
Stifthaltungsvarianten für flexible Produktgestaltung: Häufigkeitsverteilung der Stifthaltung bei Erstklässlern in Deutschland
Authors: Diaz Meyer Marianela , Salata Susanne , Bruder Ralph 
Published: July 2022

ZusammenfassungBei der ergonomischen Gestaltung von Schreibgeräten spielt die Stifthaltung eine wichtige Rolle, um die Kompatibilität zwischen Mensch und Schreibwerkzeug zu gewährleisten. Der Dreipunktgriff wurde lange Zeit – und wird zum Teil auch noch heute – als die einzige „reife“ Stifthaltung gesehen. Mit zunehmender Forschung wird jedoch deutlich, dass insbesondere jüngere Generationen auch weitere Stifthaltungen verwenden, die als funktional gelten. Das Ziel der vorliegenden Studie war es, die Häufigkeitsverteilung der Stifthaltung bei Schüler/innen in Deutschland differenziert aufzuzeigen und statistisch auszuwerten. An der Studie beteiligten sich insgesamt 128 Erstklässler (ohne Entwicklungsauffälligkeiten) im Alter von 5–8 Jahren. Die Stifthaltungen wurden während des Schreibens fotografiert und anhand der Anzahl der Finger auf dem Stift und der Stellung des Daumens kategorisiert. Wir fanden signifikante Unterschiede in der Häufigkeitsverteilung (×2 (4) = 39,344, p < 0,001). Der Dreipunktgriff war signifikant der Häufigste (39,8 %, n = 51). Die Verwendung von Vierpunktgriff, seitlichem Dreipunktgriff und seitlichem Vierpunktgriff waren untereinander vergleichbar. Bei acht Kindern wurden weitere Stifthaltungen beobachtet. Signifikant mehr Mädchen als Jungen verwendeten den seitlichen Vierpunktgriff (p = 0,035).Praktische Relevanz: Durch die Kompatibilität zur flexiblen Produktgestaltung kann eine ermüdungsfreie Schreibbewegung sowie eine Erhöhung der schreibmotorischen Leistung (u. a. angemessene/r Schreibgeschwindigkeit und Schreibdruck) erwartet werden. Die ergonomische Produktgestaltung von Schreibgeräten kann von den vorliegenden Studienergebnissen profitieren.
The Metaverse as a virtual form of data-driven smart cities: the ethics of the hyper-connectivity, datafication, algorithmization, and platformization of urban society
Authors: Bibri Simon Elias , Allam Zaheer 
Published: July 2022

AbstractRecent advances in computing and immersive technologies have provided Meta (formerly Facebook) with the opportunity to leapfrog or expedite its way of thinking and devising a global computing platform called the “Metaverse”. This hypothetical 3D network of virtual spaces is increasingly shaping alternatives to the imaginaries of data-driven smart cities, as it represents ways of living in virtually inhabitable cities. At the heart of the Metaverse is a computational understanding of human users’ cognition, emotion, motivation, and behavior that reduces the experience of everyday life to logic and calculative rules and procedures. This implies that human users become more knowable and manageable and their behavior more predictable and controllable, thereby serving as passive data points feeding the AI and analytics system that they have no interchange with or influence on. This paper examines the forms, practices, and ethics of the Metaverse as a virtual form of data-driven smart cities, paying particular attention to: privacy, surveillance capitalism, dataveillance, geosurveillance, human health and wellness, and collective and cognitive echo-chambers. Achieving this aim will provide the answer to the main research question driving this study: What ethical implications will the Metaverse have on the experience of everyday life in post-pandemic urban society? In terms of methodology, this paper deploys a thorough review of the current status of the Metaverse, urban informatics, urban science, and data-driven smart cities literature, as well as trends, research, and developments. We argue that the Metaverse will do more harm than good to human users due to the massive misuse of the hyper-connectivity, datafication, algorithmization, and platformization underlying the associated global architecture of computer mediation. It follows that the Metaverse needs to be re-cast in ways that re-orientate in how users are conceived; recognize their human characteristics; and take into account the moral values and principles designed to realize the benefits of socially disruptive technologies while mitigating their pernicious effects. This paper contributes to the academic debates in the emerging field of data-driven smart urbanism by highlighting the ethical implications posed by the Metaverse as speculative fiction that illustrates the concerns raised by the pervasive and massive use of advanced technologies in data-driven smart cities. In doing so, it seeks to aid policy-makers in better understanding the pitfalls of the Metaverse and their repercussions upon the wellbeing of human users and the core values of urban society. It also stimulates prospective research and further critical perspectives on this timely topic.
How Prostate Cancer Patients are Surveyed may Influence Self-Reported Sexual Function Responses
Authors: Papa Nathan , Bensley Jonathan G. , Perera Marlon , Evans Melanie , Millar Jeremy L. 
Published: July 2022

ABSTRACT

Background
The side effects of prostate cancer treatment include decreases in sexual function, hence, the way patient reported outcomes are collected may affect the quantity and quality of responses.

Aim
To determine the effect that different survey modes (email, telephone, or mail) had on the quantity of missing data and self-reported function following treatment.

Methods
Men newly diagnosed with prostate cancer and enrolled in the Victorian Prostate Cancer Outcomes Registry formed the study population. The Expanded Prostate Cancer Index Composite (EPIC-26) survey instrument was administered approximately 1 year after their initial treatment. EPIC-26 measures self-reported function in the sexual, urinary, bowel, and hormonal domains. Multivariable regression models were used to examine effects of survey mode, adjusting for age, residence, socioeconomic status, diagnosing institute type, risk group and primary treatment modality.

Outcomes
The percentage of patients for whom a domain score could not be calculated due to missing responses and the functional score within each domain.

Results
Registry staff attempted to reach 8,586 men eligible to complete the EPIC-26. Of these, 4,301 (50%) returned the survey via email, 1,882 (22%) completed by telephone, and 197 (2.3%) by mail. 2,206 (26%) were uncontactable or did not respond. Email responders had the highest proportion answering all 26 questions (95% vs 87% by phone and 67% by mail). The sexual function score was unable to be calculated due to missing responses for 1.3% of email responders, 8.8% by phone, and 8.1% by mail. After adjustment for patient and disease factors, phone responders were almost 6 times more likely than email responders to have a missing score in this domain, odds ratio = 5.84 (95% confidence interval: 4.06–8.40). The adjusted mean functional score (out of 100) was higher for those responding by phone than email or mail across all domains. The largest adjusted difference between phone and email was observed in the hormonal domain (mean difference 4.5, 95% confidence interval: 3.5–5.4), exceeding the published minimally important difference for this score.

Clinical Implications
Studies that ask questions regarding sexual health and use multi-modal data collection methods should be aware that this potentially affects their data and consider adjusting for this factor in their analyses.

Strengths and limitations
A large study sample utilizing a widely available survey instrument. Patient specific reasons for non-response were not explored.

Conclusion
Completion mode effects should be considered when analyzing responses to sexual function questions in an older, male population.
A numerical approach to evaluate temperature-dependent peridynamics damage model for destructive atmospheric entry of spacecraft
Authors: Peddakotla S.A. , Yuan J. , Minisci E. , Vasile M. , Fossati M. 
Published: July 2022

AbstractThe evaluation of the on-ground casualty risk assessments due to a controlled or uncontrolled re-entry is highly sensitive to the accurate prediction of fragmentation events during an atmospheric re-entry. The main objective of this study is an investigation into the use of peridynamics (PD) to improve the analysis of fragmentation during atmospheric re-entry with respect to currently adopted semi-empirical approaches. The high temperatures characterising such scenarios may substantially impact fragmentation, which requires appropriate modelling of the damage process within the PD method. The damage models in PD require experimentally determined fracture mechanical properties that are unavailable as a function of temperature. This work proposes a numerical methodology to estimate the PD damage parameters changes with temperature to enable the study of fragmentation during atmospheric re-entry. Initially, tensile-testing simulation experiments are performed in peridynamics to calibrate material parameters for steel and aluminium alloys as a function of temperature. Then, a parametric study is carried out to evaluate the temperature-dependent damage model parameters for the same materials. The applicability of the proposed methodology is showcased using a re-entry test case scenario.
The complex life course of mobility: Quantitative description of 300,000 residential moves in 1850–1950 Netherlands
Authors: Fedorova Natalia , McElreath Richard , Beheim Bret A. 
Published: July 2022

Abstract
Mobility is a major mechanism of human adaptation, both in the deep past and in the present. Decades of research in the human evolutionary sciences have elucidated how much, how and when individuals and groups move in response to their ecology. Prior research has focused on small-scale subsistence societies, often in marginal environments and yielding small samples. Yet adaptive movement is commonplace across human societies, providing an opportunity to study human mobility more broadly. We provide a detailed, life-course structured demonstration, describing the residential mobility system of a historical population living between 1850 and 1950 in the industrialising Netherlands. We focus on how moves are patterned over the lifespan, attending to individual variation and stratifying our analyses by gender. We conclude that this population was not stationary: the median total moves in a lifetime were 10, with a wide range of variation and an uneven distribution over the life course. Mobility peaks in early adulthood (age 20–30) in this population, and this peak is consistent in all the studied cohorts, and both genders. Mobile populations in sedentary settlements provide a productive avenue for research on adaptive mobility and its relationship to human life history, and historical databases are useful for addressing evolutionarily motivated questions.
A comprehensive and systematic literature review on the employee attendance management systems based on cloud computing
Authors: Ardebili Afshin , Latifian Ahmad , Aziz Chya Fatah , BinSaeed Rima H. , Alizadeh S. M. , Kostyrin Evgeniy V. 
Published: July 2022

AbstractAttendance is critical to the success of any business or industry. As a result, most businesses and institutions require a system to track staff attendance. On the other hand, cloud computing technology is being utilized in the human resource management sector. It may be an excellent option for processing and storing large amounts of data and improving management effectiveness to a desirable level. Hence, this paper examines cloud infrastructures for employee attendance management in which the articles are categorized into three groups. The results show that cloud infrastructure has a significant and positive impact on the management of employee attendance systems. Also, the results reveal that the radio frequency identification authentication protocol protects the privacy of tags and readers against database memory. When references operate properly, they help the people concerned and society by making workplaces more efficient and safer.
Rate of convergence for particle approximation of PDEs in Wasserstein space
Authors: Germain Maximilien , Pham Huyên , Warin Xavier 
Published: July 2022

AbstractWe prove a rate of convergence for the N-particle approximation of a second-order partial differential equation in the space of probability measures, such as the master equation or Bellman equation of the mean-field control problem under common noise. The rate is of order
$1/N$
for the pathwise error on the solution v and of order
$1/\sqrt{N}$
for the
$L^2$
-error on its L-derivative
$\partial_\mu v$
. The proof relies on backward stochastic differential equation techniques.
Coordinates, Structure, and Classical Mechanics: A review of Jill North’s Physics, Structure, and Reality
Authors: Barrett Thomas William 
Published: July 2022

AbstractThis is an essay review of Jill North’s book Physics, Structure, and Reality. It focuses on two of the main topics of the book. The first is North’s idea that we can use coordinates as a window into the structure that a theory posits; the second is North’s argument for the inequivalence of Lagrangian and Newtonian mechanics.