bluuebunny/crossref_metadata_2025_split huggingface dataset:
Raman spectroscopy of nanomaterials synthesized on the iron meteorites surfaces
Authors: Begunova Anastasia , Pankrushina Elizaveta , Yakovlev Grigory , Kamalov Robert , Grokhovsky Victor 
Published: October 2021

AbstractIron meteorites and pallasites contain a set of Fe–Ni alloys with various structural and elemental compositions. They were formed due to a very low cooling rate of about 1–10°/Myr. These alloys can be used as substrates for growing multiwalled carbon nanotubes (MWCNTs) and hematite nanowires. We used two meteorites: Chinga ataxite and the metal part of Seymchan (pallasite of the main group [PMG]). They contained an α‐(Fe, Ni) alloy with ~7 wt.% Ni, γ‐(Fe, Ni) alloy with ~40% Ni, γ‐(Fe, Ni) alloy with ~25% Ni, and two mixed structures of α‐ and γ‐alloys with micrometer‐sized phases (Seymchan) and consisting from phases 0.05–0.1 μm in size (Chinga). Alloys in meteorites are located close to each other; therefore, the influence of the regions bordering between the alloys on the synthesis of nanomaterials can be observed. We get both MWCNTs and hematite nanowires on the surface of the submicron structure of the Chinga meteorite. We obtain a straight array of hematite nanowires on the surface of the γ‐(Fe, Ni) alloy. The structural composition of the obtained nanomaterials was determined using scanning electron microscopy and Raman spectroscopy. We measured the Raman spectra of the MWCNT/hematite nanowires composite and the Raman spectra of hematite nanowires.
A novel polynomial reconstruction algorithm‐based 1D convolutional neural network used for transfer learning in Raman spectroscopy application
Authors: Shang Lin‐Wei , Bao Yi‐Lin , Tang Jin‐Lan , Ma Dan‐Ying , Fu Juan‐Juan , Zhao Yuan , Wang Xiao , Yin Jian‐Hua 
Published: October 2021

AbstractWhen a convolutional neural network (CNN) model was built, the size and resolution of its input data were fixed. However, Raman spectra collected by different Raman spectrometers usually had different length, intensity range, and wavenumber interval between two adjacent data points, which made the existing CNN model difficult to be applied to a new Raman spectral data set. Therefore, this paper proposed a polynomial reconstruction algorithm as pretreatment method to obtain reconstructed spectra that would be imported into CNN model with consistent length, intensity range, and wavenumber interval. To test the effectiveness of this method, a big data set with 2563 Raman spectra of 831 minerals and synthetic organic pigments samples was constructed from the RRUFF and SOP database to pretrain a one‐dimensional CNN (1D‐CNN) model. The pretraining results showed that polynomial reconstruction algorithm used as pretreatment method was better than SG smoothing combined spline interpolation algorithm. Then two data sets were collected by different Raman spectrometers for evaluating the transfer learning performance of the trained 1D‐CNN model. Both data sets contained 390 Raman spectra from the same 39 samples of inorganic salts, organic compounds, and amino acids. One was used as calibration data to retrain the 1D‐CNN model, while the other was used as test. Based on data augmentation and 75% calibration data for retraining, the transfer learning performances of 1D‐CNN model were clearly shown in the excellent identification accuracies of 99.58%, 99.32%, and 97.69% for training, validation, and test sets, respectively, which were better than those of K‐nearest neighbor classifier. This paper provides a significant way for the wide application of CNN model in Raman spectroscopy with much more advantages in simplicity and rapidity.
Who is listening? Profiles of policymaker engagement with scientific communication
Authors: Pugel Jessica , Long Elizabeth C. , Fernandes Mary A. , Cruz Katherine , Giray Cagla , Crowley D. Max , Scott J. Taylor 
Published: October 2021

AbstractThe evolving science around COVID‐19 made timely digital communication with policymakers increasingly important for all constituencies. This holds true particularly for the scientific community, where evidence‐informed policymaking can influence the effectiveness of public responses. In this context, understanding how to reach policymakers effectively and which policymakers are likely to engage with scientific information delivered through digital mediums is critical. This study provides a novel observational approach to understanding reach with policymakers through science email campaigns. Using a sample of nearly 3000 state policymakers, we assessed data from five digital messaging campaigns. Results indicate four profiles of legislators: those who rarely open and open slowly (Never Openers), those who only opened a couple of emails (Rare Openers), those who open quickly, but do not always open (Intermittent Openers), and those that consistently open quickly (Always Openers). Female legislators and legislators who had served for fewer terms were more likely to be Always Openers or Intermittent Openers, relative to male legislators and legislators who had served more terms. This study reveals patterns of email engagement and indicates science communication efforts may need to adopt more targeted strategies that better reach policymakers who tend to engage less frequently with emailed research content.
Can (S)‐Stereoisomers of Perezone and Its Derivatives Show Similar Activity to Its (R)‐Stereoisomers? A Computational Characterization and Docking Study
Authors: Martínez Joel , Rodríguez Maricarmen Hernández , Ruvalcaba René Miranda , Escobedo‐González René , Nicolás‐Vázquez María Inés 
Published: October 2021

AbstractAsymmetric synthesis, in particular enantioselectivity, has permitted the assembly of complex molecules; consequently, many clinical trials are going on to compare the efficacy and safety of each pair of enantiomers. In this sense, to envisage the suitability to synthesize the (S)‐stereoisomers (hypothetical) of (R)‐perezone, (R)‐isoperezone and their corresponding sulfur‐derivatives, in this work, their molecular properties (geometrical, electronic, and spectroscopic) and chemical reactivity descriptors at the theoretical level were compared with the results of the previously studied (R)‐stereoisomers, using DFT/B3LYP/6‐311++G(d,p), in agreement between both (S/R)‐enantiomers. Concerning the electronic properties, the 6‐isopropylsulfanyl‐(8S)‐perezone (1 a) and 6‐benzylsulfanyl‐(8R)‐perezone (2 c) are hard molecules, in addition (8R)‐isoperezone (4), 3‐benzylsulfanyl‐(8S)‐isoperezone (3 c), and 6‐benzylsulfanyl‐(8S)‐perezone (1 c) displayed comparable features to 6‐benzylsulfanyl‐(8R)‐perezone (2 c). The docking studies showed that (S)‐derivatives exhibited a lower affinity to COX‐2 due to steric hindrance. Thus, 2 c showed the highest affinity to COX‐2 (ΔG=−9.53 kcal/mol). The highest differences in ΔG values were shown between 1 c and 2 c, while the lowest differences in ΔG values were displayed by 3 a and 4 a. Finally, the biological activity prediction for the hypothetic (S)‐compounds revealed anti‐neoplasic activity, consequently their synthesis is recommended.
Rapid Treatment and Reaction Mechanism of Complexation Plating Effluents by Molybdenum Disulfide/Copper Sulfide+Peroxosulfate Process
Authors: Wang Wenyan , Xu Yunlan , Zhong Dengjie , Zhong Nianbing 
Published: October 2021

AbstractThe removal of complexed heavy metals in complexation plating effluents is always a problem. Here molybdenum disulfide/copper sulfide (MoS2/CuS) composite was synthesized to activate peroxosulfate (PMS) to treat complexation nickel simulated plating effluents. MoS2/CuS showed excellent PMS activation effect. The removal efficiency of 50 ppm Ni‐EDTA by MoS2/CuS+PMS process and Ni‐citrate by MoS2/CuS process reached 99.7 % and 100 % for 20 min treatment, respectively. The excellent performance of MoS2/CuS+PMS process for heavy metal complexes removal is attributed to two ways: oxidative degradation and catalytic decomplexation. Oxidative degradation is to degrade complexing agent into small molecules through .SO4− produced by PMS activated directly by the synergy between MoS2, CuS and Ni‐EDTA. Catalytic decomplexation is to replace Ni2+ in Ni‐EDTA by the metal active sites of MoS2/CuS to release Ni2+ and remove it. These two degradation pathways make the MoS2/CuS+PMS process has excellent removal efficiency. In addition, the MoS2/CuS+PMS process eliminates the dependence of the Fenton reaction on iron‐based reagents and avoids the production of iron sludge precipitation. These findings provide new insights for the development of metal sulfide activating PMS to treat complexation plating effluents.
Dual Kinase Inhibition of EGFR/HER2: Design, Synthesis and Molecular Docking of Thiazolylpyrazolyl‐Based Aminoquinoline Derivatives as Anticancer Agents**
Authors: Batran Rasha Z. , El‐Kashak Walaa A. , El‐Daly Sherien M. , Ahmed Eman Y. 
Published: October 2021

AbstractTwo new series of aminoquinoline based derivatives (thiazolyl pyrazolines and pyrazolyl thiazolidinones) were designed and synthesized. The in vitro antiporliferative activity of the target compounds was assessed against two different cancer types; (MCF‐7) breast cancer cell line and (HCT116) colorectal carcinoma cell line, using MTT assay technique. The 4‐methyl thiazolyl pyrazoline derivative 4 b showed potent anticancer activity on HCT116 with IC50 value of 3.07 μM. The promising derivative exhibited dual kinase EGFR/HER2 inhibitory activity with IC50 values of 0.06/0.08 μM versus 0.04/0.05 μM for erlotinib and lapatinib, respectively, as detected by EGFR and HER2 kinase assays. Moreover, the flow cytometry analysis of HCT116 cells treated with 4 b revealed that the derivative was capable of arresting the cell cycle at G1 phase and inducing late cellular apoptosis. Molecular docking of 4 b showed that the synthesized compound exhibited promising binding energy scores of −15.0774 and −16.9040 kcal/mol into EGFR and HER2 active sites, respectively. Finally, the pharmacokinetics and physicochemical parameters of 4 b showed its promising drug‐like properties.
Reid Bryson: The crisis climatologist
Authors: Naylor Robert Luke 
Published: October 2021

AbstractReid Allen Bryson (1920–2008) was a forceful orator who consistently fought against institutional pressures to get his messages out to the public. In the 1960s, Bryson was a leader in the wider academic turn toward politically charged interdisciplinarianism. To the dismay of many of his colleagues, he publicly made climatological prognoses in the 1970s, becoming a significant figure in the media landscape. He was not swayed by the arguments for global warming, even as the framing became the recognized face of climate change in the late 1980s. By examining the controversies that Bryson instigated and the currents that he swam against, we can see the wider community crystallizing and promoting positions that may have previously gone unstated. In addition, Bryson's personal contribution to the rise of climate discourse has been underexplored in the historical literature. Bryson was instrumental in bringing climate onto the political radar during the World Food Crisis of 1973, shocking both the US and Canadian political establishments into paying more attention to the issue. Bryson's narrative linking climate change to both food supply and a series of climate anomalies in the 1970s remained predominant in the first World Climate Conference of 1979. Bryson also helped break a seal on climatologists speaking directly to the media, leading to unprecedented climate discourse in the 1970s and giving climate change a springboard to become one of the defining issues of the 21st century.This article is categorized under:Climate, History, Society, Culture > Thought Leaders
LCA in the Field of Safety at Work: A New Engineering Study Subject
Authors: Agarski Boris , Ubavin Dejan , Vukelic Djordje , Micunovic Milana Ilic , Budak Igor 
Published: October 2021

AbstractLife cycle assessment (LCA) is a standardised and comprehensive approach for evaluation of environmental impacts within the material and energy flows associated with various human activities and through the life cycle stages. Besides environmental impact evaluation, with LCA, costs, social impacts, impacts on workers, organisations and others can also be assessed. This paper focuses on development of educational framework for evaluation of occupational safety based on LCA. The goal is to develop a new study subject “LCA in the field of safety at work” for the occupational safety engineering master study programme at the Faculty of Technical Sciences in Novi Sad. New study subject is based on LCA approaches that evaluate the occupational safety and impact on workers. Based on the previous research of LCA in the field of occupational safety, the goal, outcome, content and realisation are defined for the new study subject.
City Air Management: LCA-Based Decision Support Model to Improve Air Quality
Authors: Holst Jens-Christian , Müller Katrin , Jaeger Florian Ansgar , Heidinger Klaus 
Published: October 2021

AbstractSiemens has developed an emission model of cities to understand the root cause and interactions to reduce air emissions. The City Air Management (CyAM) consists of monitoring, forecasting and simulation of measures. CyAM model aims to provide formation on air pollution reduction potential of short-term measures to take the right actions to minimize and avoid pollution peaks before they are likely to happen. The methodology uses a parameterized life cycle assessment model for transport emissions and calculates the local impact on air quality KPIs of individual transport measures at the specific hotspot. The system is able to forecast air quality and by how it is expected to exceed health or regulatory thresholds over the coming 5 days.In this paper, the LCA model and results from selected cities will be presented: Case studies show how a specific combination of technologies/measures will reduce the transport demand, enhance traffic flow or improve the efficiency of the vehicle fleet in the vicinity of the emission hotspot/monitoring station.
Diskussion
Authors: Albisser Matthias 
Published: October 2021

ZusammenfassungIn diesem abschliessenden Kapitel folgt eine Diskussion der Resultate der empirischen Arbeit. Zuerst wird die Ausgangslage der Studie rekapituliert und die Relevanz der Arbeit nochmals dargelegt. In den Abschnitt 8.2 bis 8.4 werden die durch die Studie erhaltenen Resultate reflektiert und in die bestehende, in Kapitel 5 dargelegte Literatur eingeordnet.
Toward a dataist future: tracing Scandinavian posthumanism in Real Humans
Authors: Larsen Mads 
Published: October 2021

AbstractArtificial intelligence is likely to undermine the anthropocentrism of humanism, the master narrative that undergirds the modern world. Humanity will need a new story to structure our beliefs and cooperation around. As different regions explore posthumanist alternatives through fiction, they bring with them distinct traditions of thought. The Swedish TV series Real Humans (2012–2014) and its British remake, Humans (2015–2018), dramatize the challenge of freeing oneself from cultural presumptions. When negotiating personhood with humanoid robots, the Swedish protagonist family presupposes a social-democratic ethos, which is a trace of Scandinavian humanism that carries into the family’s posthumanist beliefs. Using Heideggerian and related perspectives, I analyze these series to make a case for a dataist ontology with potential to re-enchant the modern world and bring forth a new epoch of being. Such a master narrative of algorithmic universality could be facilitated by a new level of interconnectedness made possible by AI. This ontology fulfills the requirements of Robbins and Horta (Introduction, Cosmopolitanisms. New York University Press, New York, pp 1–17, 2017) who call for a cosmopolitanism of inclusivity with room for overlapping conceptions to remedy our present era’s international dysfunction. The Swedish and British TV series suggest that even if humanity’s uniting around a dataist master narrative were to be driven by intercultural competition, the decisive choice might be out of human hands. Paradoxically, such disempowering in terms of agency is portrayed as necessary for human re-enchantment.
Controlling my genome with my smartphone: first clinical experiences of the PROMISE system
Authors: Amr Ali , Hinderer Marc , Griebel Lena , Deuber Dominic , Egger Christoph , Sedaghat-Hamedani Farbod , Kayvanpour Elham , Huhn Daniel , Haas Jan , Frese Karen , Schweig Marc , Marnau Ninja , Krämer Annika , Durand Claudia , Battke Florian , Prokosch Hans-Ulrich , Backes Michael , Keller Andreas , Schröder Dominique , Katus Hugo A. , Frey Norbert , Meder Benjamin 
Published: October 2021

Abstract
Background
The development of Precision Medicine strategies requires high-dimensional phenotypic and genomic data, both of which are highly privacy-sensitive data types. Conventional data management systems lack the capabilities to sufficiently handle the expected large quantities of such sensitive data in a secure manner. PROMISE is a genetic data management concept that implements a highly secure platform for data exchange while preserving patient interests, privacy, and autonomy.

Methods
The concept of PROMISE to democratize genetic data was developed by an interdisciplinary team. It integrates a sophisticated cryptographic concept that allows only the patient to grant selective access to defined parts of his genetic information with single DNA base-pair resolution cryptography. The PROMISE system was developed for research purposes to evaluate the concept in a pilot study with nineteen cardiomyopathy patients undergoing genotyping, questionnaires, and longitudinal follow-up.

Results
The safety of genetic data was very important to 79%, and patients generally regarded the data as highly sensitive. More than half the patients reported that their attitude towards the handling of genetic data has changed after using the PROMISE app for 4 months (median). The patients reported higher confidence in data security and willingness to share their data with commercial third parties, including pharmaceutical companies (increase from 5 to 32%).

Conclusion
PROMISE democratizes genomic data by a transparent, secure, and patient-centric approach. This clinical pilot study evaluating a genetic data infrastructure is unique and shows that patient’s acceptance of data sharing can be increased by patient-centric decision-making.

Graphic abstract
Influence of optimizing prosumers on rural distribution networks
Authors: Lagler Mike Alexander , Schürhuber Robert 
Published: October 2021

AbstractA plethora of factors is currently leading to significant changes in both the planning and operation of distribution networks and systems, such as single-family houses and commercial and industrial buildings. These factors include the increasing share of decentralized energy generation and storage systems in distribution networks, the integration of electric vehicles, the coupling of electrical and thermal systems, as well as the increasing and easy use of Information and Communication Technologies (ICT). The primary actors in this situation, formerly known as consumers of energy and power, have now become prosumers (producers and consumers), who feed energy back into the network at specific times.Hybrid energy systems combine cross-sectoral energy sources and supply systems as well as energy distribution and storage to form one compact system. The aim is to substitute fossil energy sources with primarily renewably generated electricity, other renewable energy sources, and sustainable ways of energy usage. Moreover, the use of new meter functions and services enables market-dependent dynamic or special consumer- and prosumer-oriented tariffs.A simulation model has been developed to model, simulate, and analyze the behavior and steady-state energy flows of such hybrid energy systems. By using linear optimization algorithms, the optimal use of decentralized energy generation and storage systems is determined in the example of a single-family house. The simulation model considers different optimization objectives, desired energy services, external boundary conditions, individual technical components, as well as selected energy tariffs. Furthermore, the simulation model is used to analyze how the high penetration of optimizing prosumers influences rural distribution networks.
Perioperative coagulofibrinolytic responses in colorectal surgery patients without chemical thromboprophylaxis: a retrospective observational study
Authors: Matsumoto Hironori , Ishimaru Kei , Kikuchi Satoshi , Akita Satoshi , Yamamoto Yuji , Yoshida Motohira , Koga Shigehiro , Egi Hiroyuki , Watanabe Yuji 
Published: October 2021

AbstractPurposeDuring the perioperative period, coagulofibrinolytic activation occurs, which occasionally results in thromboembolic complications. However, natural perioperative coagulofibrinolytic responses have not been well investigated. The present study examined perioperative coagulofibrinolytic changes and their association with the development of venous thromboembolism (VTE).MethodsWe retrospectively analyzed the changes in coagulofibrinolytic markers for 7 days in 70 patients undergoing elective colorectal surgery. To explore the natural coagulofibrinolytic response, we investigated patients not undergoing perioperative chemical thromboprophylaxis.ResultsCoagulation activation occurred from just after surgery to postoperative day (POD) 1, followed by a gradual decrease, but persisted to even POD 7. Fibrinolytic activity showed a tri-phasic response: activation, shutdown and reactivation. Consequently, fibrin/fibrinogen degradation product (FDP) and D-dimer levels continued to increase until POD 7. The development of deep vein thrombosis (DVT) was observed in 11 patients (15.7%). Postoperative sustained hyper-coagulation [soluble fibrin (SF) or thrombin–antithrombin complex (TAT) values on POD 7 > their normal limits] was significantly associated with the development of DVT (SF,p < 0.001; TAT,p = 0.001).ConclusionWe found initial coagulation activation and a tri-phasic response of fibrinolytic activity after colorectal surgery. Thus, physicians need to pay attention to these responses when attempting to prevent or treat VTE.
A paper-based polystyrene/nylon Janus platform for the microextraction of UV filters in water samples as proof-of-concept
Authors: Benedé Juan L. , Chisvert Alberto , Lucena Rafael , Cárdenas Soledad 
Published: October 2021

Abstract
A new mix-mode cellulose-based sorptive phase is described that combines two different polymeric domains (i.e., nylon and polystyrene), thus providing simultaneous hydrophilic and hydrophobic features as a result. By analogy with Janus materials, the new paper-based sorptive phase has been named paper-based polystyrene/nylon Janus-platform (P-Ps/Ny-JP). The main advantages of the proposed P-Ps/Ny-JP are the sustainability, simplicity in synthesis, and low cost of this extraction device. The main parameters affecting the synthesis (i.e., coating procedure and polymers proportion) have been studied, and the resulting material has been characterized via scanning electron microscopy and infrared spectroscopy. As a proof-of-concept, the simultaneous extraction of fourteen UV filters of a wide range of polarity, with log P values ranging from − 0.234 to 16.129, from water samples and their determination by liquid chromatography-tandem mass spectrometry (LC–MS/MS) has been performed. The proposed methodology enables the determination of these chemicals with limits of detection from 12 to 71 ng L−1, and the precision, expressed as a relative standard deviation, was below 15%. The extraction device was applied to the analysis of real water samples likely to contain UV filters (i.e., two private swimming pool water and one seawater) and the recovery values were in the range 73–121%.
Graphical abstract