bluuebunny/crossref_metadata_2025 huggingface dataset:
Impact of lifestyle factors on dietary vitamin B6 intake and plasma pyridoxal 5′-phosphate level in UK adults: National Diet and Nutrition Survey Rolling Programme (NDNS) (2008–2017)
Authors: Alsaeedi Asrar , Welham Simon , Rose Peter
Published: February 2023

Reduction in dietary vitamin B6 intake is associated with an increased relative risk of diseases such as cancer, atherosclerosis and cognitive dysfunction. The current research has assessed vitamin B6 intakes and PLP concentrations as a marker of vitamin B6 status among the UK adult (≥ 19 years) population. This study was carried out using a cross-sectional analysis of the National Diet and Nutrition Survey Rolling Programme (NDNS) (2008–2017). The impacts of lifestyle factors, including type of diet, smoking, alcohol consumption, and commonly used medications grouped by therapeutic usage, were determined, and data were analysed using IBM SPSS®. Results are expressed as medians (25th–75th percentiles), with P values ≤ 0·05 considered statistically significant. Among UK adults, the median intakes of total population of dietary vitamin B6 met the reference nutrient intake and median plasma PLP concentrations were above the cut-off of vitamin B6 deficiency; however, we found an association between reduction in vitamin B6 intake and plasma PLP concentration and age group (P < 0·001). Smokers had significantly lower plasma PLP concentrations than non-smokers (P < 0·001). Moreover, regression analysis showed some commonly used medications were associated with plasma PLP levels reduction (P < 0·05). Taken together, we report on a tendency for dietary vitamin B6 intake and plasma PLP concentrations to decrease with age and lifestyle factors such as smoking and medication usage. This information could have important implications for smokers and in the elderly population using multiple medications (polypharmacy).
How do Voters Form Perceptions of Party Positions?
Authors: Wagner Markus , Meyer Thomas M.
Published: February 2023

Political debates are structured by underlying conflict dimensions, such as left-right and economic and cultural ideology, which form the basis for voter choice and party competition. However, we know little about how voters arrive at perceptions of parties' positions on these dimensions. We examine how the emphasis parties place on the different issues that make up a higher-level ideological dimension affects perceptions of their position on that dimension. Using two population-based survey experiments, we present respondents with either short or long statements that communicate the same issue stances. We then test whether the length of statements affects positional perceptions on the higher-level dimension. The empirical results show support for our hypotheses and imply that political parties – and the context in which they compete – can affect their perceived position even if underlying issue stances remain stable.
Gill grooming in middle Cambrian and Late Ordovician trilobites
Authors: Hou Jin-bo , Hughes Nigel C. , Hopkins Melanie J.
Published: February 2023

Efficient extraction of oxygen from ambient waters played a critical role in the development of early arthropods. Maximizing gill surface area enhanced oxygen uptake ability but, with gills necessarily exposed to the external environment, also presented the issue of gill contamination. Here we document setae inserted on the dorsal surface of walking legs of the benthic-dwelling middle CambrianOlenoides serratusand on the gill shaft of the Late OrdovicianTriarthrus eatoni. Based on their physical positions relative to gill filaments, we interpret these setae to have been used to groom the gills, removing particles trapped among the filaments. The coordination between setae and gill filaments is comparable to that seen among modern crustaceans, which use a diverse set of setae-bearing appendages to penetrate between gill filaments when grooming. Grooming is known relatively early in trilobite evolutionary history and would have enhanced gill efficiency by maximizing the surface area for oxygen uptake.
Explaining the Calendar: The Catholic Church and Family Planning in Poland, 1930–1957
Authors: Jarska Natalia , Kuźma-Markowska Sylwia
Published: February 2023

This article explores continuities and discontinuities in Polish Catholic discourses on family planning across a time span that tends to be divided in the historiography on Poland and political history in general. The period we analyse begins in 1930, with the pivotal encyclical Casti connubii defining church doctrine on contraception, and ends with the legalization of abortion in 1956, and a state-sponsored family planning campaign the following year. In order to reconstruct Catholic teachings on marriage and family planning we examine advice publications that received official church approval, paying particular attention to their gendered dimensions, the emphasis placed on marriage, and the ‘calendar’ method. Although our research includes three politically and socially distinct periods, we argue that the content of Catholic teachings on family planning in Poland was consistent throughout. We also show that, although there were some distinct national characteristics, the Polish Catholic discourse on family planning resembled to a great extent the developments in other countries, particularly in regard to visions of marriage and sexuality. As we delineate, by engaging in the discussion on family planning, Catholic authors acted as active constructors of modernity, construed in both periods in relation to science and nationalism.
An innovative technique for faecal score classification based on RGB images and artificial intelligence algorithms
Authors: Ortenzi L. , Violino S. , Costa C. , Figorilli S. , Vasta S. , Tocci F. , Moscovini L. , Basiricò L. , Evangelista C. , Pallottino F. , Bernabucci U.
Published: February 2023

The milk production is strongly influenced by the dairy cow welfare related to a good nutrition and the analysis of the digestibility of feeds allows us to evaluate the health status of the animals. Through faeces’ visual examination it is possible to estimate the quality of diet fed in terms of lacking in fibre or too high in non-structural carbohydrates. The study was carried out in 2021, on four dairy farms in central Italy. The purpose of this work is the classification and evaluation of dairy cow faeces using RGB image analysis through an artificial intelligence (AI) (convolutional neural network (CNN)) algorithm. The main features to analyse are pH, colour and consistency. For the latter two RGB imaging was combined with deep learning and AI to reach objectivity in samples’ evaluation. The images have been captured with several smartphones and cameras, under various light conditions, collecting a data set of 441 images. Images acquired by RGB cameras are then analysed through CNN technology that extracts features and data previously standardized by a faecal score index assigned after a visual analysis and based on five classes. The results achieved with different training strategies show a training accuracy of 90% and a validation accuracy of 78% of the model which allow us to identify problems in bovine digestion and to intervene promptly in feed variation. The method used in this study eliminates subjectivity in field analysis and allows future improvement of increasing the data set to strengthen the model.
A guide to the AfterDeath: Maimonides on olam ha-ba’
Authors: Stern Josef
Published: February 2023

This article analyses Moses Maimonides' account of the AfterDeath and, more specifically, of olam ha-ba’ (lit.: the world to come), the state of ultimate human happiness and perfection (in contrast to this world). Maimonides is unequivocal about what olam ha-ba’ is not. Contrary to a competing medieval Jewish tradition, it is utterly incorporeal and, contrary to rabbinic tradition, it is not a motivational reward nor compensation for undeserved suffering in a theodicy. Instead, Maimonides gives two positive accounts of the metaphysics of olam ha-ba’. The first is an intellectualist account on which the denizens of olam ha-ba’ are perfected intellects engaged in intellectual apprehension of the deity. The second is sceptical: it denies that humans have any understanding or knowledge (‘ilm, episteme) of olam ha-ba’ and claims that all language used to describe it is purely equivocal or homonymous, although it allows that some immutable thing, whatever it is, survives death. Instead of being a motivational reward or compensation, olam ha-ba’ is the end, that is, final cause or telos, of the best possible human life in this world at which one aims and which one attempts to approximate even if one cannot actually realize it.
A position paper on researching braille in the cognitive sciences: decentering the sighted norm
Authors: Englebretson Robert , Holbrook M. Cay , Fischer-Baum Simon
Published: February 2023

This article positions braille as a writing system worthy of study in its own right and on its own terms. We begin with a discussion of the role of braille in the lives of those who read and write it and a call for more attention to braille in the reading sciences. We then give an overview of the history and development of braille, focusing on its formal characteristics as a writing system, in order to acquaint sighted print readers with the basics of braille and to spark further interest among reading researchers. We then explore how print-centric assumptions and sight-centric motivations have potentially negative consequences, not only for braille users but also for the types of questions researchers think to pursue. We conclude with recommendations for conducting responsible and informed research about braille. We affirm that blindness is most equitably understood as but one of the many diverse ways humans experience the world. Researching braille literacy from an equity and diversity perspective provides positive, fruitful insights into perception and cognition, contributes to the typologically oriented work on the world’s writing systems, and contributes to equity by centering the perspectives and literacy of the people who read and write braille.
Estimating the share of SARS-CoV-2-immunologically naïve individuals in Germany up to June 2022
Authors: Maier Benjamin F. , Rose Annika H. , Burdinski Angelique , Klamser Pascal , Neuhauser Hannelore , Wichmann Ole , Schaade Lars , Wieler Lothar H. , Brockmann Dirk
Published: February 2023

After the winter of 2021/2022, the coronavirus disease 2019 (COVID-19) pandemic had reached a phase where a considerable number of people in Germany have been either infected with a severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variant, vaccinated or both, the full extent of which was difficult to estimate, however, because infection counts suffer from under-reporting, and the overlap between the vaccinated and recovered subpopulations is unknown. Yet, reliable estimates regarding population-wide susceptibility were of considerable interest: Since both previous infection and vaccination reduce the risk of severe disease, a low share of immunologically naïve individuals lowers the probability of further severe outbreaks, given that emerging variants do not escape the acquired susceptibility reduction. Here, we estimate the share of immunologically naïve individuals by age group for each of the sixteen German federal states by integrating an infectious-disease model based on weekly incidences of SARS-CoV-2 infections in the national surveillance system and vaccine uptake, as well as assumptions regarding under-ascertainment. We estimate a median share of 5.6% of individuals in the German population have neither been in contact with vaccine nor any variant up to 31 May 2022 (quartile range [2.5%–8.5%]). For the adult population at higher risk of severe disease, this figure is reduced to 3.8% [1.6%–5.9%] for ages 18–59 and 2.1% [1.0%–3.4%] for ages 60 and above. However, estimates vary between German states mostly due to heterogeneous vaccine uptake. Excluding Omicron infections from the analysis, 16.3% [14.1%–17.9%] of the population in Germany, across all ages, are estimated to be immunologically naïve, highlighting the large impact the first two Omicron waves had until the beginning of summer in 2022. The method developed here might be useful for similar estimations in other countries or future outbreaks of other infectious diseases.
Welfare of dairy cows in Kosovo and intervention thresholds for selected welfare indicators as suggested by farmers and veterinarians
Authors: Zhitia E , Leeb C , Muji S , Winckler C
Published: February 2023

Despite increased concerns about dairy cattle welfare, there is a paucity of knowledge regarding their welfare and the attitudes of farmers and veterinarians in the Western Balkan region. This is the first on-farm study to address dairy cattle welfare and the attitudes of farmers and veterinarians towards animal welfare in Kosovo. Thirty tie-stall dairy farms across seven Kosovo regions were assessed twice with an interval of 10 to 12 months. During the first visit, the Welfare Quality® assessment protocol was applied, whilst the second visit focused on clinical animal-based indicators and interviews with the farmers regarding intervention thresholds for a number of welfare indicators. Additionally, such thresholds were obtained from 15 veterinarians via an online questionnaire. The main areas of concern that were highlighted relate to comfort around resting (soiling of animals, restriction of lying down movements) and injuries, including lameness. Farmers and veterinarians agreed on the intervention thresholds for the majority of the indicators (eg animals with dirty udders, animals with lesions/swellings) but differences were found for important health and welfare issues (eg farmers suggesting a higher threshold for lameness compared to veterinarians). Compared to the on-farm prevalences, both farmers and veterinarians suggested lower intervention levels for welfare issues indicating an awareness of problems. In conclusion, investments into close co-operation between farmers, veterinarians and other advisors regarding awareness-building and inducing changes in daily management routines are considered necessary to improve dairy cow welfare.
China's First Recital and Recording Pianist Ding Shande: A Critical Examination of His Performing Career and Performance Style
Authors: ZHOU DANNY
Published: February 2023

Musical biography, particularly that which focuses on non-Western performers, has long been marginalized in musicology. This article critically examines the performing career and performance style of China's first recital and recording pianist, Ding Shande, by scrutinizing written documents and analysing recordings. It was found that Ding's performing career was short-lived, peaking in 1935 and ending in the 1950s, and that he tended to play with fast and even tempo, emphasize metrical organizations, and highlight structural divisions through long-range dynamic variation. These findings shed light on how the changing concept of semi-colonialism influenced the career trajectories and performance styles of the earliest Chinese pianists, and hence offer insights into early history of piano performance in China. This article shows that performers’ performances are just as important in biographical writings as is the story of their lives, and that interweaving the two helps develop a more thorough and comprehensive understanding of a performer's biography.
The promise and limitations of Hong Kong's Women's Commission as a vehicle to drive gender equality
Authors: Barrow Amy
Published: February 2023

Drawing on a qualitative study of Hong Kong's Women's Commission (‘WoC’), this article examines how institutional mechanisms for the advancement of women function in a hybrid regime that includes both democratic and authoritarian elements. Hong Kong has a rights-based legal framework and equality agencies that support the operation of equality laws and policies. Paradoxically, Hong Kong's political system is non-democratic, and Beijing's Central People's Government is exerting more direct control on the territory. Grounded in qualitative interviews conducted with WoC members, non-governmental organisations, and scholars in Hong Kong, this article concludes that the WoC's full institutional potential in drawing attention to gender inequalities has not been realised. The implementation of authoritarian governance practices also has implications for the WoC's composition and agenda and may inhibit the development of progressive gender equality strategies to advance the status of women.
Artificial Upwelling—A Refined Narrative
Authors: Jürchott M. , Oschlies A. , Koeve W.
Published: February 2023

The current narrative of artificial upwelling (AU) is to translocate nutrient rich deep water to the ocean surface, thereby stimulating the biological carbon pump (BCP). Our refined narrative takes the response of the solubility pump and the CO2 emission scenario into account. Using global ocean‐atmosphere model experiments we show that the effectiveness of a hypothetical maximum AU deployment in all ocean areas where AU is predicted to lower surface pCO2, the draw down of CO2 from the atmosphere during years 2020–2100 depends strongly on the CO2 emission scenario and ranges from 1.01 Pg C/year (3.70 Pg CO2/year) under RCP 8.5 to 0.32 Pg C/year (1.17 Pg CO2/year) under RCP 2.6. The solubility pump becomes equally effective compared to the BCP under the highest emission scenario (RCP 8.5), but responds with CO2 outgassing under low CO2 emission scenarios.
A Case of Anomalous Electric Field Perturbations in the Equatorial Ionosphere During Postsunset Hours: Insights
Authors: Kumar A. , Chakrabarty D. , Fejer B. G. , Reeves G. D. , Rout D. , Sripathi S. , Seemala G. K. , Sunda S. , Yadav A. K.
Published: February 2023

During a weak geomagnetic storm (Ap = 15) on 24 December 2014, the penetration electric field perturbations over the Indian dip equatorial sector are found to be anomalous on a number of occasions during postsunset hours. The event is anomalous as the magnitude and polarity of penetration electric fields do not obey the existing paradigm. The penetration electric field perturbations are investigated using the vertical drifts derived from the CADI (Canadian Advanced Digital Ionosonde) measurements at Tirunelveli (8.7°N, 77.7°E, dip angle: 1.7°). During this event, we observed postsunset vertical drift of ∼42 m s−1 not only at 18:10 LT but also ∼36 m s−1 at ∼21:00 LT which is anomalous. Interestingly, the dawn‐dusk component of interplanetary electric field (IEFy) is relatively less (<2 mV/m) at ∼21:00 LT compared to the interval 19:30–20:30 LT (IEFy ∼3 mV/m). Despite that, the vertical drift observed over Tirunelveli is very close to zero or nominally upward during 19:30–20:30 LT. In addition, the downward drift just after 21:30 LT on this night is found to be exceptionally large (∼−60 m s−1). By combining vertical total electron content over the Indian sector with the OI 630.0 nm airglow intensity from Mt. Abu, chain of magnetometer and Los Alamos National Laboratory geosynchronous satellite particle measurements, it is suggested that the anomalous penetration electric field perturbations on this night arise from the effects of interplanetary magnetic field By and substorm.
Beamforming of Rayleigh and Love Waves in the Course of Atlantic Cyclones
Authors: Pelaez Quiñones J. D. , Becker D. , Hadziioannou C.
Published: February 2023

The main sources of the ambient seismic wavefield in the microseismic frequency band (peaking in the ∼0.04–0.5 Hz range) are earth's oceans, namely the wind‐driven surface gravity waves (SGW) that couple oscillations into the seafloor and the upper crust underneath. Cyclones (e.g., hurricanes, typhoons) and other atmospheric storms are efficient generators of high ocean waves that in turn generate distinct microseismic signatures. In this study, we perform a polarization (i.e., three‐component) beamforming analysis of microseismic (0.05–0.16 Hz) retrograde Rayleigh and Love waves during major Atlantic hurricanes using a virtual array of seismometers in Eastern Canada. Oceanic hindcasts and meteorological data are used for comparison. No continuous generation of microseism along the hurricane track is observed but rather an intermittent signal generation. Both seismic surface wave types show clear cyclone‐related microseismic signatures that are consistent with a colocated generation at near‐coastal or shallow regions, however the Love wavefield is comparatively less coherent. We identify two different kinds of intermittent signals: (a) azimuthally progressive signals that originate with a nearly constant spatial lag pointing toward the trail of the hurricanes and (b) azimuthally steady signals remaining nearly constant in direction of arrival even days after the hurricane significantly changed its azimuth. This high complexity highlights the need for further studies to unravel the interplay between site‐dependent geophysical parameters, SGW forcing at depth and microseismic wavefield radiation and propagation, as well as the potential use of cyclone microseisms as passive natural sources.
Mechanical Modeling of Pre‐Eruptive Magma Propagation Scenarios at Calderas
Authors: Mantiloni L. , Rivalta E. , Davis T.
Published: February 2023

Simulating magma propagation pathways requires both a well‐calibrated model for the stress state of the volcano and models for dike advance within such a stress field. Here, we establish a framework for calculating computationally efficient and flexible magma propagation scenarios in the presence of caldera structures. We first develop a three‐dimensional (3D) numerical model for the stress state at volcanoes with mild topography, including the stress induced by surface loads and unloading due to the formation of caldera depressions. Then, we introduce a new, simplified 3D model of dike propagation. Such a model captures the complexity of 3D magma trajectories with low running time, and can backtrack dikes from a vent to the magma storage region. We compare the new dike propagation model to a previously published 3D model. Finally, we employ the simplified model to produce shallow dike propagation scenarios for a set of synthetic caldera settings with increasingly complex topographies. The resulting synthetic magma pathways and eruptive vent locations broadly reproduce the variability observed in natural calderas.
The interrelations between psychological outcome trajectories and resource changes amid large-scale disasters: A growth mixture modeling analysis
Authors: Tao Tiffany Junchen , Liang Li , Liu Huinan , Hobfoll Stevan E. , Hou Wai Kai , Bonanno George A.
Published: February 2023

Currently little is known about the interrelations between changes in psychiatric symptoms and changes in resources (personal, social, financial) amid large-scale disasters. This study investigated trajectories of psychiatric symptoms and their relationships with different patterns of changes in personal, social, and financial resources between 2020 and 2022 amid the COVID-19 pandemic. A population-representative sample (N = 1333) was recruited to complete self-report instruments at the pandemic’s acute phase (February–July 2020, T1), and again at 1-year (March–August 2021, T2) and 1.5-year (September 2021–February 2022, T3) follow-ups. Respondents reported depressive and anxiety symptoms, self-efficacy, perceived social support, and financial capacity. Growth mixture modeling (GMM) identified four trajectories of depressive and anxiety symptoms: resilience (72.39–74.19%), recovery (8.40–11.93%), delayed distress (7.20–7.35%), and chronic distress (8.33–10.20%). Four patterns were demonstrated in resource changes: persistent high resources (40.89–47.64%), resource gain (12.08–15.60%), resource loss (6.30–10.43%), and persistent low resources (28.73–36.61%). Loss and gain in financial resources characterized chronic distress and resilience, respectively. Loss in personal resources characterized delayed distress, whereas loss or no gain in social resources was related to chronic/delayed distress. Respondents in resilience were also more likely to have persistent high resources while those with delayed/chronic distress were more likely to have persistent low resources. These results provide an initial evidence base for advancing current understanding on trajectories of resilience and psychopathology in the context of resource changes during and after large-scale disasters.
Targeting tumor-associated macrophages in hepatocellular carcinoma: biology, strategy, and immunotherapy
Authors: Zheng Hongyu , Peng Xueqiang , Yang Shuo , Li Xinyu , Huang Mingyao , Wei Shibo , Zhang Sheng , He Guangpeng , Liu Jiaxing , Fan Qing , Yang Liang , Li Hangyu
Published: February 2023

Hepatocellular carcinoma (HCC), one of the most malignant tumors, is characterized by its stubborn immunosuppressive microenvironment. As one of the main members of the tumor microenvironment (TME) of HCC, tumor-associated macrophages (TAMs) play a critical role in its occurrence and development, including stimulating angiogenesis, enhancing immunosuppression, and promoting the drug resistance and cancer metastasis. This review describes the origin as well as phenotypic heterogeneity of TAMs and their potential effects on the occurrence and development of HCC and also discusses about various adjuvant therapy based strategies that can be used for targeting TAMs. In addition, we have highlighted different treatment modalities for TAMs based on immunotherapy, including small molecular inhibitors, immune checkpoint inhibitors, antibodies, tumor vaccines, adoptive cellular immunotherapy, and nanocarriers for drug delivery, to explore novel combination therapies and provide feasible therapeutic options for clinically improving the prognosis and quality of life of HCC patients.
Less extreme and earlier outbursts of ice-dammed lakes since 1900
Authors: Veh Georg , Lützow Natalie , Tamm Jenny , Luna Lisa V. , Hugonnet Romain , Vogel Kristin , Geertsema Marten , Clague John J. , Korup Oliver
Published: February 2023

Episodic failures of ice-dammed lakes have produced some of the largest floods in history, with disastrous consequences for communities in high mountains1–7. Yet, estimating changes in the activity of ice-dam failures through time remains controversial because of inconsistent regional flood databases. Here, by collating 1,569 ice-dam failures in six major mountain regions, we systematically assess trends in peak discharge, volume, annual timing and source elevation between 1900 and 2021. We show that extreme peak flows and volumes (10 per cent highest) have declined by about an order of magnitude over this period in five of the six regions, whereas median flood discharges have fallen less or have remained unchanged. Ice-dam floods worldwide today originate at higher elevations and happen about six weeks earlier in the year than in 1900. Individual ice-dammed lakes with repeated outbursts show similar negative trends in magnitude and earlier occurrence, although with only moderate correlation to glacier thinning8. We anticipate that ice dams will continue to fail in the near future, even as glaciers thin and recede. Yet widespread deglaciation, projected for nearly all regions by the end of the twenty-first century9, may bring most outburst activity to a halt.
Heterogeneous melting near the Thwaites Glacier grounding line
Authors: Schmidt B. E. , Washam P. , Davis P. E. D. , Nicholls K. W. , Holland D. M. , Lawrence J. D. , Riverman K. L. , Smith J. A. , Spears A. , Dichek D. J. G. , Mullen A. D. , Clyne E. , Yeager B. , Anker P. , Meister M. R. , Hurwitz B. C. , Quartini E. S. , Bryson F. E. , Basinski-Ferris A. , Thomas C. , Wake J. , Vaughan D. G. , Anandakrishnan S. , Rignot E. , Paden J. , Makinson K.
Published: February 2023

Thwaites Glacier represents 15% of the ice discharge from the West Antarctic Ice Sheet and influences a wider catchment1–3. Because it is grounded below sea level4,5, Thwaites Glacier is thought to be susceptible to runaway retreat triggered at the grounding line (GL) at which the glacier reaches the ocean6,7. Recent ice-flow acceleration2,8 and retreat of the ice front8–10 and GL11,12 indicate that ice loss will continue. The relative impacts of mechanisms underlying recent retreat are however uncertain. Here we show sustained GL retreat from at least 2011 to 2020 and resolve mechanisms of ice-shelf melt at the submetre scale. Our conclusions are based on observations of the Thwaites Eastern Ice Shelf (TEIS) from an underwater vehicle, extending from the GL to 3 km oceanward and from the ice–ocean interface to the sea floor. These observations show a rough ice base above a sea floor sloping upward towards the GL and an ocean cavity in which the warmest water exceeds 2 °C above freezing. Data closest to the ice base show that enhanced melting occurs along sloped surfaces that initiate near the GL and evolve into steep-sided terraces. This pronounced melting along steep ice faces, including in crevasses, produces stratification that suppresses melt along flat interfaces. These data imply that slope-dependent melting sculpts the ice base and acts as an important response to ocean warming.
The effect of long-range interactions on the infrared and Raman spectra of aragonite (CaCO3, Pmcn) up to 25 GPa
Authors: Ulian Gianfranco , Valdrè Giovanni
Published: February 2023

Long-range interactions are relevant in the physical description of materials, even for those where other stronger bonds give the leading contributions. In this work, we demonstrate this assertion by simulating the infrared and Raman spectra of aragonite, an important calcium carbonate polymorph (space groupPmcn) in geological, biological and materials science fields. To this aim, we used Density Functional Theory methods and two corrections to include long-range interactions (DFT-D2 and DFT-D3). The results were correlated to IR spectroscopy and confocal Raman spectrometry data, finding a very good agreement between theory and experiments. Furthermore, the evolution of the IR/Raman modes up to 25 GPa was described in terms of mode-Grüneisen’s parameters, which are useful for geological and materials science applications of aragonite. Our findings clearly show that weak interactions are of utmost importance when modelling minerals and materials, even when they are not the predominant forces.
A straightforward method to quantify circulating mRNAs as biomarkers of colorectal cancer
Authors: Grosgeorges Marie , Picque Lasorsa Laurence , Pastor Brice , Prévostel Corinne , Crapez Evelyne , Sanchez Cynthia , Frayssinoux Florence , Jarlier Marta , Pezzella Véronique , Monard Laure , Ychou Marc , Thierry Alain R. , Mazard Thibault , Blache Philippe
Published: February 2023

Optimizing the biomarker combination to be analyzed in liquid biopsies should improve personalized medicine. We developed a method to purify circulating cell-free mRNAs from plasma samples and to quantify them by RT-qPCR. We selected three candidate colorectal cancer biomarkers (B2M, TIMP-1, and CLU). Their mRNA levels were significantly higher in plasma of patients with metastatic colorectal cancer patients (mCRC) (n = 107) than in healthy individuals (HI) (n = 53). To increase the discriminating performance of our method, we analyzed the sum of the three mRNA levels (BTC index). The area under the ROC curve (AUC) to estimate the BTC index capacity to discriminate between mCRC and HI plasma was 0.903. We also determined the optimal BTC index cut-off to distinguish between plasma samples, with 82% of sensitivity and 93% of specificity. By using mRNA as a novel liquid biopsy analytical parameter, our method has the potential to facilitate rapid screening of CRCm.
77Se Nuclear Magnetic Resonance: Experiments andIn SilicoApproaches
Authors: Silva Márcio Santos , Orian Laura
Published: February 2023

77Se NMR signals are very sensitive to the chemical environment of the selenium atom. This explains the successful application of this spectroscopic technique in the numerous fields in which this chalcogen is involved, including organic catalysis and protein chemistry. The combination of the experiment with computational protocols is nowadays possible and provides important insight into the structural and mechanistic aspects of the studied systems. The basic fundamentals of 77Se NMR are presented here together with selected recent experimental as well as theoretical examples, highlighting advances and yet unsolved issues.
Supramolecular ChemistryviaChalcogen Bonding Interactions
Authors: Romito Deborah , Ho Peter C. , Vargas-Baca Ignacio , Bonifazi Davide
Published: February 2023

The past two decades have witnessed a significant growth of interest in supramolecular interactions in which a group-16 atom acts as an electrophilic centre. This chapter provides an overview of the uses of chalcogen bonding interactions in supramolecular chemistry, including a basic bonding description. It highlights key literature examples of the influence of this interaction in molecular architectures, and examples of its application in tailoring the lattices and properties of molecular crystals, anion recognition, and transport across membranes, and the construction of complex non-covalent assemblies stable in solution.
Structure, Bonding, and Ligand Chemistry of Macrocyclic Seleno- and Telluroethers
Authors: Laitinen Risto S. , Oilunkaniemi Raija , Weigand Wolfgang
Published: February 2023

The preparation and structures of macrocyclic seleno- and telluroethers, as well as their ligand chemistry toward main group elements and transition metals are reviewed. Only species containing unbranched saturated hydrocarbon spacers are being considered. Most selenoether and telluroether macrocycles show columnar stacking in the crystalline lattices leading to infinite cavities. Small molecules may be trapped in the cavities of the solid lattices. The formation of chalcogen bonds is an important feature in the intermolecular interactions. While selenoether macrocycles have been reported to act as ligands in complexes of many heavy p-block elements and transition metals, the corresponding information on related telluroether macrocycles is very sparse.
Speciation of Organic and Inorganic Selenium in Food and the Environment
Authors: Pacheco Pablo Hugo
Published: February 2023

Selenium is an essential element for humans. Selenium integrates proteins with antioxidant activity in the organism. Selenium enters the body mainly through the diet. Selenium presence in food depends on it is cycle in the environment. It is absorbed by plants from soil, and it is biomagnified through the food chain. Selenium distribution in the environment depends on its chemical specie. In addition selenium bioavailability in food is higher for organic species, like seleno-amino acids, rather than inorganic forms. Determination of specific seleno-species requires speciation analysis. Speciation analysis involves the coupling of a separation technique to a selenium detector. The separation techniques involved in speciation analysis are chromatographic procedures. The chromatographic mode employed depends on the selenium specie to be separated. Inductively coupled plasma mass spectrometry (ICP MS) is the preferred detector according to its sensibility and easy coupling. In recent years novel seleno-species have been described, like selenium-nanoparticles and selenized polysaccharides. Identification of novel seleno-species requires more selective and sensitive detectors like electrospray mass spectrometry (ESI MS).
Effectiveness of a novel gene nanotherapy based on putrescine for cancer treatment
Authors: Lores Saínza , Gámez-Chiachio Manuel , Cascallar María , Ramos-Nebot Carmen , Hurtado Pablo , Alijas Sandra , López López Rafael , Piñeiro Roberto , Moreno-Bueno Gema , de la Fuente María
Published: February 2023

In this work we propose the use of putrescine, a precursor for higher polyamine biosynthesis for the preparation of cationic nanosystems for cancer gene therapy.
Improving the performance of supercapacitors by combining polymeric redox couples and a polymer hydrogel separator
Authors: Liang Xiaohong , Wu Jiang , Hua Zan , Liu Guangming
Published: February 2023

The electrochemical performance of aqueous supercapacitors can be improved by combining polymeric redox couples and a polymer hydrogel separator based on polyzwitterions.
Non-classicalC-saccharide linkage of dehydroalanine: synthesis ofC-glycoamino acids andC-glycopeptides
Authors: Wang Mengran , Wang Chao , Xie Xiuling , Pan Da , Liu Liangyu , Chen Qiao , Li Zhixuan , Zhang Qi , Xu Zhaoqing
Published: February 2023

The visible-light-promoted and Ir-catalyzed C(sp3)-S cleavage of glycosyl thianthrenium salts is developed, and is successfully applied in the hydroglycosylation of a range of Michael acceptors, including Dha,viaC5 or C6 radical additions.
An all-solid-state photo-rechargeable battery based on Cs3Bi2I9
Authors: Zhang Rui , Chen Zeng , Ma Jiping , Zhang Putao , Liu Meiyue , Li Xiaohui , Zhao Ru , Tang Jianyao , Ren Zhengyu , Li Shengjun
Published: February 2023

The mechanism of FTO/TiO2/Cs3Bi2I9/Pt/FTO cells is that the illumination provides photoexcited electrons for the reduction of Bi3+ ions, and then, the reduced Bi is reoxidized to Bi3+ during the discharge process through an external circuit.
White emission in 3D-printed phosphor microstructures
Authors: Winczewski Jędrzej , Herrera Manuel , Gardeniers Han , Susarrey-Arce Arturo
Published: February 2023

This work presents the additive manufacturing of 3D phosphors emitting red, green, blue, and white. The development is a step toward additive colour synthesis in complex architectures relevant to integrated optics or light-emitting sources.
Chemometrics-assisted mechanism study of the room-temperature phosphorescence on nanoscopic boronate assemblies
Authors: Kawaguchi Kaede , Ito Masato , Kubo Yuji
Published: February 2023

Chemometrics-assisted QSPR analysis between the nanostructure and room-temperature phosphorescence properties of boronate assemblies led us to understand their RTP behavior.
Electro-elastic features of α-BiB3O6 crystals with a monoclinic symmetry
Authors: Ma Zhihong , Li Fanglin , Wang Guoliang , Jiang Chao , Wang Jin , Yu Fapeng , Zhao Xian
Published: February 2023

The electro-elastic features of α-BiB3O6 crystals were accurately evaluated and analyzed.
B, N-co-doped and C-coated Co2P composite derived from phytate derivatives as a high-efficiency HER electrocatalyst
Authors: Kurbanjan Dilnur , Li Xiaoxi , Du Hong
Published: February 2023

The B, N-codoped C-coated Co2P (Co2P@BNC) exhibits low overpotential with a small Tafel slope (56 mV dec−1).
Taming the transition between ZIF-L–(Zn, Co) and ZIF-(8, 67) using a multi-inlet vortex mixer (MIVM)
Authors: Fahda Mohammad , Ammar Manal , Saad Walid , Hmadeh Mohamad , Al-Ghoul Mazen
Published: February 2023

MIVM is an excellent tool to make, control and study the transition from ZIF-L to ZIF-8. Here the smooth transition between the two phases is demonstrated as a function of flow rate and monitored by PXRD.
Systematic investigation of metal dopants and mechanism for the SnO2 electron transport layer in perovskite solar cells
Authors: Gao Liguo , He Zhen , Xu Cai , Su Yingjie , Hu Jingjing , Ma Tingli
Published: February 2023

SnO2 was the most promising ETL. Systematical investigation of the doping elements from same main group and the same period into SnO2 found that the K doped SnO2 based PSCs has low defect density and high conductivity, and achieved a PCE of 20.92%.
A first-principles study on the multiferroicity of semi-modified X2M (X = C, Si; M = F, Cl) monolayers
Authors: Zhang Shijun , Wu Chunxiang , Geng Chenduo , Wang Tianyi , Zhou Pengxia , Chen Hongli , Dong Zhengchao , Zhong Chonggui
Published: February 2023

Top and side views of the Si2F(Cl) monolayer at 35% strain. When F(Cl) atoms are located above the Si plane, a downward FE polarization is obtained, and vice versa. In the process of polarization reversal, the magnetoelectric coupling is weak.
Adsorption properties of small gas molecules on SnSe2 monolayer supported with transition metal: first-principles calculations
Authors: Pang Donglin , Shi Pei , Lin Long , Xie Kun , Deng Chao , Zhang Zhanying
Published: February 2023

The adsorption properties of CH4, H2S, SO2, CO, H2O and NO molecules on transition metal-supported SnSe2 surface are investigated by the first-principles method.
Unraveling different influences of the fraction of the tetragonal phase in oxide films on the corrosion resistance of Zr alloys from the phase transition mechanism
Authors: Wu Jiang-Wei , Xie Yao-Ping , Yao Mei-Yi , Guan Shu-Hui , Zhao Yi , Pan Rong-Jian , Wu Lu , Liu Zhi-Pan
Published: February 2023

The stability of metastable t-ZrO2 instead of its fraction in an oxide film is a key factor for the protectiveness of the oxide film and corrosion resistance of Zr alloys, and the stability of t-ZrO2 is influenced by alloying elements such as Nb and Sn.
A theoretical study on the photochemical generation of phenylborylene from phenyldiazidoborane
Authors: Mu Di , Li Quan-Song
Published: February 2023

Conical intersections between S1 and S0 states play key roles in the photochemical generation of phenylborylene (PhB) from phenyldiazidoborane (PhBN6).
Towards structural reconstruction from X-ray spectra
Authors: Vladyka Anton , Sahle Christoph J. , Niskanen Johannes
Published: February 2023

We present an approach to deduce which structural changes in the amorphous GeO2 define the features in XES spectra using machine-learning-based emulator.
Unravelling the destabilization potential of ellagic acid on α-synuclein fibrils using molecular dynamics simulations
Authors: Mankoo Opinder Kaur , Kaur Anupamjeet , Goyal Deepti , Goyal Bhupesh
Published: February 2023

MD simulations shed light on the specific interactions between β-sheet-rich fibrils of α-Syn and ellagic acid (EA). EA destabilizes α-Syn fibrils by lowering the interchain hydrogen bonds and binding affinity between chains H and J of α-Syn fibril.
Hygroscopic growth of single atmospheric sea salt aerosol particles from mass measurement in an optical trap
Authors: Reich Oliver , Gleichweit Michael J. , David Grégory , Leemann Nicole , Signorell Ruth
Published: February 2023

The hygroscopic growth of single levitated atmospheric sea salt particles is re-examined by combining optical trapping with accurate mass measurements.
An integrated solar battery based on a charge storing 2D carbon nitride
Authors: Gouder A. , Podjaski F. , Jiménez-Solano A. , Kröger J. , Wang Y. , Lotsch B. V.
Published: February 2023

We present an integrated solar battery with a bifunctional carbon nitride (K-PHI) photoanode, combined with polymeric hole transport and cathode materials. Light charging enables energy storage and increases battery round-trip efficiency by 94%.
Synthesis and anti-proliferative activity of dehydroabietinol derivatives bearing a triazole moiety
Authors: Zhu Mingjun , Sun Jinchuan , Wu Yaju , Ma Xianli , Lei Fuhou , Li Qian , Jiang Caina , Li Fangyao
Published: February 2023

In search of more efficacious antitumor agents, a series of novel dehydroabietinol derivatives containing a triazole moiety was synthesized, and evaluated the cytotoxicity and preliminary pharmacological mechanism.
Re-mining serum proteomics data reveals extensive post-translational modifications upon Zika and dengue infection
Authors: Allgoewer Kristina , Wu Shaohuan , Choi Hyungwon , Vogel Christine
Published: February 2023

Computational analysis identified >270 modifications of serum proteins with significantly different abundance in Zika and dengue virus patients, including methionine oxidation of apolipoproteins and glycation/glycosylation of immunoglobulins.
Epitaxial growth and structural properties of silicene and other 2D allotropes of Si
Authors: Masson Laurence , Prévot Geoffroy
Published: February 2023

Since the breakthrough of graphene, many efforts have been devoted to the synthesis of silicene, i.e. 2D silicon. We provide a comprehensive state-of-the-art review focusing on the different epitaxial systems reported in the literature and also give some perspectives.
Tertiary amines as a C1 synthon: metal-free synthesis of quinolines and 2-substituted quinolinesvia[3+2+1] aerobic cyclization and C–N bond cleavage
Authors: Liu Jing-Yuan , Wang Zhen-Ying , Li Qiang , Li Dacheng , Dou Jianmin
Published: February 2023

An I2-mediated aerobic cyclization reaction of anilines, alkynes, and tertiary amine has been reported. In this protocol, a novel strategy for the synthesis of quinolines using tertiary amines as a C1 synthonviaC–N bond cleavage.
A cycloruthenated 2-phenylimidazole: chromogenic sensor for nitrite in acidic buffer and fluoride in CH3CN
Authors: Li Zhen , Wang Yirong , Xu Ce , Li Xianghong , Zhang Bingguang
Published: February 2023

A cycloruthenated 2-phenylimidazole as a colorimetric sensor can detect fluoride in CH3CN by a great red-shift in absorption. However, it demonstrated sensitivity and selectivity to nitrite rather than fluoride in acidic buffer.
Synthesis and fluorescence properties of 9,9-dimethylfluorene-diyl bridged molecular gyrotops: effects of slight fluorophore motion on fluorescence efficiency in the solid state
Authors: Yoshizawa Reina , Inagaki Yusuke , Momma Hiroyuki , Kwon Eunsang , Ohara Kazuaki , Yamaguchi Kentaro , Setaka Wataru
Published: February 2023

Solid-state fluorescence was quenched by libration of a fluorophore in a dimethylfluorene-diyl bridged macrocage.
Ru-doped CoS1.097 nanoparticles for improved electrocatalytic hydrogen evolution reaction
Authors: Zhang Jun , Pang Xin , Luo Jiabing , Wang Xingzhao , Wang Shutao , Zhou Yan
Published: February 2023

The incorporation of Ru reduced the electron density of S and reduced the adsorption of the reaction intermediates.
A review of all-solid-state electrolytes for lithium batteries: high-voltage cathode materials, solid-state electrolytes and electrode–electrolyte interfaces
Authors: Ma Mingming , Zhang Menghui , Jiang Bitao , Du Yang , Hu Bingcheng , Sun Chengguo
Published: February 2023

Solid-state electrolytes attract great attention due to their advantages in safety, electrochemical stability and battery packaging. High-voltage cathode materials and the Li metal anode further increase the energy density and electrochemical cycling properties.
Top-down produced CdSe quantum dots as an ultrasensitive SERS platform for the detection of uric acid
Authors: Wang Kangkang , Chen Zhexue , Li Yueqi , Zhang Yong
Published: February 2023

Top-down produced CdSe QDs as substrates for SERS analysis.
Flexible optoelectronic sensors: status and prospects
Authors: Wang Zhuoran , Shen Guozhen
Published: February 2023

This article reviews the principles of material selection, device design, and system integration within a flexible platform towards advanced optoelectronic sensing applications such as biomimic vision systems, human–machine interaction, and biomedicine.
Recent progress in nanozyme-based sensors for ion detection: strategies, trends, and challenges
Authors: Li Xin , Liu Jinjin , Chen Jia , Qiu Hongdeng , Niu Xiangheng
Published: February 2023

Strategies developed based on nanozyme catalysis for ion sensing.
Optimal design of a coupled photovoltaic–electrolysis-battery system for hydrogen generation
Authors: Alobaid Aisha , Adomaitis Raymond A.
Published: February 2023

A computational algorithm to model a coupled solar-hydrogen system is presented. The results demonstrated that optimizing the system's cost and hydrogen production rate implicitly ensures the levelized cost of energy is minimized.
Platinum–tin as a superior catalyst for proton exchange membrane fuel cells
Authors: Sapkota Prabal , Lim Sean , Aguey-Zinsou Kondo-Francois
Published: February 2023

Upon alloy Pt with tin significant improvement in fuel cell performance is achieved.
Advances in nuclear magnetic resonance spectroscopy: case of proton conductive materials
Authors: Kobzar Ya. , Oulyadi H. , Marais S. , Fatyeyeva K.
Published: February 2023

Understanding of molecular dynamics in proton conductive materials in solid-state allows creating materials with increased performance and efficiency.