bluuebunny/crossref_metadata_2025 huggingface dataset:
Carnitine supplementation increases serum concentrations of free carnitine and total acylcarnitine in preterm neonates: A retrospective cohort study
Authors: Sasenick Jonathan , Miller Malki , Rastogi Deepa , Morrissey Mark , Rastogi Shantanu
Published: June 2023

Objective

Our goal was to determine the efficacy of the American Society for Parenteral and Enteral Nutrition's recommended carnitine dosage of 5 mg/kg/day in maintaining normal serum free carnitine and total acylcarnitine levels in preterm neonates receiving parenteral nutrition (PN).

Study Design

A retrospective cohort study was conducted on neonates born <30 weeks gestation and weighing <1250 g, comparing those who received carnitine supplementation to those without supplementation. Free carnitine and total acylcarnitine data were collected from routine newborn screens in the first days of life and on full enetral feeds. Univariate analysis was performed, and those factors that were significantly different between the two groups were adjusted for using mixed effects analysis.

Results

There were 108 supplemented and 45 unsupplemented neonates in the study. At baseline, free carnitine (19.8 ± 3.3 vs 18.9 ± 3.7 µmol/L, P = 0.53) and total acylcarnitine (26.6 ± 5.1 vs 22.5 ± 7.1 µmol/L, P = 0.11) were similar between the two groups. At full enteral feeds, compared with unsupplemented group, supplemented infants had significantly higher free carnitine (27.1 ± 16.4 vs 17.1 ± 8.5 µmol/L, P < 0.001) and total acylcarnitine (30.3 ± 11.5 vs 20.2 ± 10.1 µmol/L, P < 0.001). None of the supplemented neonates developed biochemical carnitine deficiency as compared with 18% in the unsupplemented group (P < 0.001). No difference was observed in time to reach full lipid provision, and there were no differences in the change in the triglyceride levels from baseline to the time on full PN lipid provision (P = 0.39).

Conclusion

Preterm neonates routinely supplemented with parenteral carnitine at 5 mg/kg/day demonstrated higher free carnitine and total acylcarnitine levels at full feeds, with none developing biochemical carnitine deficiency.
Boron‐sensing mechanisms involved in boron transport regulation in plants
Authors: Takano Junpei , Tanaka Mayuki
Published: June 2023

Boron (B) is an essential micronutrient for plants. B deficiency and toxicity are widespread agricultural problems worldwide. To maintain appropriate B levels in tissues, plants require B‐sensing mechanisms to regulate its transport. In Arabidopsis thaliana, the boric channel NIP5;1, the borate transporter BOR1, and their homologs in the plasma membrane are responsible for efficient uptake and translocation of B when its supply is limited. Importantly, these transport systems are downregulated under high‐B conditions at multiple post‐transcriptional levels. NIP5;1 is downregulated by mRNA degradation following the B‐dependent ribosome stalling at the minimum upstream open reading frame (uORFs, AUGUAA) in the 5′ untranslated region (5′ UTR). Upon high B supply, BOR1 is ubiquitinated and transported to the vacuole via the endocytic pathway for degradation. Under higher B supply, BOR1 is further downregulated by translational suppression dependent on multiple uORFs in the 5′ UTR. These responses are important for preventing B toxicity. High‐B‐induced ubiquitination of BOR1 was shown to be dependent on its transport activity, suggesting that conformation transition during the borate transport cycle in the plasma membrane controls the rate of ubiquitination. The ribosome stalling that leads to mRNA degradation of NIP5;1 and translational suppression of BOR1 is presumably dependent on B binding to factors involved in translation in the cytosol. This review summarizes recent studies on B sensing and proposes future directions for research.
A two‐year study on the occurrence and concentration of mycotoxins in corn varieties with different endosperm textures
Authors: Tonial Simões Cristina , Kobs Vidal Juliano , da Rosa da Silva Cristiane , Alves Sarturi Janine , Fabris Laber Isadora , Madalosso Tiago , Mallmann Carlos Augusto
Published: June 2023

BACKGROUND

Mycotoxin monitoring in cereal grains has great importance in the food and feed industries. This study evaluated mycotoxin contamination in corns with different endosperm textures in 2 years of cultivation. Samples of dent, semi‐dent, flint and semi‐flint corns from field experiments were analyzed by high‐performance liquid chromatography coupled with tandem mass spectrometry (HPLC‐MS/MS).

RESULTS

Occurrences of fumonisins B1 (FB1) and B2 (FB2) in 2020 were 45.72% (mean 270 μg kg−1) and 35.89% (94.97 μg kg−1), respectively, and 68.98% (446 μg kg−1) and 45.83% (152 μg kg−1) in 2021. Occurrence of aflatoxin B1 was 11.96% (0.16 μg kg−1) in 2020 and 11.11% (0.13 μg kg−1) in 2021. In 2020, deoxynivalenol (DON) and zearalenona (ZEA) presented occurrences of 1.28% and 1.70%, with means of 4.08 and 2.45 μg kg−1, respectively. In 2021, results were 8.33% (31.00 μg kg−1) for DON and 8.79% (4.38 μg kg−1) for ZEA. Citrinin, diacetoxyscirpenol and fusarenon‐X did not occur in 2020 but presented 1.66%, 0.83%, and 2.50% positive rates in 2021, respectively. In 2020, flint corn presented the lowest concentration of FB1 whereas dent corn presented the highest concentration of FB1 and FB2 (P < 0.05). In 2021, dent corn presented the highest means of FB1, FB2 and diacetoxyscirpenol (P < 0.05). Dent and semi‐dent presented the highest concentration of nivalenol (P < 0.05).

CONCLUSION

The endosperm texture influenced mycotoxin contamination in corn grains, especially FB1 and FB2, which had the highest concentration in dent corn in the 2 years of this study. © 2023 Society of Chemical Industry.
Antioxidant peptides generated from chicken feet protein hydrolysates
Authors: Ozturk‐Kerimoglu Burcu , Heres Alejandro , Mora Leticia , Toldrá Fidel
Published: June 2023

Background

As major industrial poultry by‐products, chicken feet are considered as notable sources of several bioactive molecules. The current work covers the processing of chicken feet proteins as substrates to be hydrolysed by combinations of three commercial enzymes (Alcalase®, Flavourzyme® and Protana® Prime) during different hydrolysis periods and the evaluation of the identified peptides having antioxidant activity after simulated gastrointestinal digestion.

Results

Enzymatic hydrolysis with Alcalase® and Protana® Prime combination for 4 h resulted in the highest activities. Reversed‐phase high‐performance liquid chromatographic separation of the purified hydrolysate yielded three active fractions that were further identified by nano‐liquid chromatography–tandem mass spectrometry. The bioactivities of over 230 identified peptide sequences were estimated after simulated gastrointestinal digestion, and those peptides with the highest chance of exerting antioxidant activity were selected to be further synthesised and tested. In this sense, the synthesised dipeptides CF and GY showed the highest antioxidant capacity. CF presented IC50 values of 69.63 and 145.41 μmol L−1 in 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) (ABTS) and oxygen radical absorbance capacity (ORAC) assays, respectively. In contrast, GY IC50 values were 15.27 and 10.06 μmol L−1 in ABTS and ORAC assays, respectively. Significant differences (P < 0.05) were registered between peptides in the same antioxidant assays.

Conclusion

Overall, the findings emphasised the favourable impact of enzymatic hydrolysis with the obtaining of antioxidant peptides from poultry by‐products that could be evaluated as a safe and economical source to retard oxidation in food systems. © 2023 The Authors. Journal of The Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Gradient pseudo‐Ricci solitons of real hypersurfaces
Authors: Kon Mayuko
Published: June 2023

Let M be a real hypersurface of a complex space form , . Suppose that the structure vector field ξ of M is an eigen vector field of the Ricci tensor S, , β being a function. We study on M, a gradient pseudo‐Ricci soliton () that is an extended concept of gradient Ricci soliton, closely related to pseudo‐Einstein real hypersurfaces. When , we show that M is a Hopf hypersurface.
A glimpse of recent advances in the research of acute kidney injury
Authors: Dong Zheng , Liang Xinling
Published: June 2023

Acute kidney injury (AKI) is a major renal disease that affects 13 million people and is associated with almost 1.7 million deaths each year around the world. Previously referred to as acute renal failure, AKI is defined not only by a rapid functional decline of the kidney but also by pathological damages in kidney tissue. This updated definition contributes to modern renal medicine in at least two ways. First, the definition of AKI includes an early, preventable and treatable stage of the disease, which implies an urgent need for sensitive biomarkers for early diagnosis and treatment. Second, the AKI definition is proposed with clear criteria for diagnosis and severity grading, which are beneficial for clinical studies and the meta‐analysis of different datasets.
Midway reassignment of Runge–Kutta step length
Authors: Kovalnogov V. N. , Fedorov R. V. , Demidov D. A. , Malyoshina M. A. , Simos T. E. , Tsitouras Ch.
Published: June 2023

At the end of each Runge–Kutta (RK) step, a new step‐size is predicted, and later, during the evaluations of the next step, if we feel that the prediction was not correct, nothing can be done. Here, we suggest an intermediate error estimation of low order, at the beginning of the integration, that can be used for the reconsideration of the step length before this is completed. This requires the evaluation of a variable coefficient RK. These coefficients depend on the value
, where
is the new prediction of the step‐size. In addition, a new control for the step length at the end of each integration is designed taking advantage from the extra estimator. The basic concept of this idea is to produce general purpose RK methods that have the capability to reduce the number of step rejections for difficult problems (such as orbits with high eccentricities and Van der Pole equation).
Effect of a submerged or a surface piercing porous barrier on structure‐coupled gravity waves
Authors: Ashok R. , Sivanesan M. , Manam S. R.
Published: June 2023

Flexural or membrane‐coupled or capillary gravity wave scattering by a submerged or a piercing vertical porous barrier is analytically studied based on a connection that involves the solution potentials and few auxiliary potentials. The problems for the auxiliary potentials are relatively easy to handle for their solutions. The original problem is decomposed into two scattering or radiation problems of this type. The solution wave potential is determined in terms of those resolved wave potentials. Numerical results for the explicitly obtained scattering quantities are also presented.
Technical note: Evaluation of the acoustic radiation force imaging for predicting HIFU focus with in vitro and ex vivo experiments
Authors: Feng Lian , Shi Xinwang , Zhou Fang , Chen Yanhua , Zhou Xiaowei
Published: June 2023

Background

High‐intensity focused ultrasound (HIFU) is currently used for the treatment of various diseases, but it still lacks a reliable technique in the preoperative stage to accurately place its “energy blade” onto diseased targets. Acoustic radiation force imaging (ARFI) was recently introduced to tackle this issue, but its applicability and limitations were not clear.

Purpose

The aim of this study was to evaluate the performance of ARFI method in prediction of HIFU focal location at the preoperative stage.

Methods

A point spread function (PSF) localization method, which was borrowed from the ultrasound super resolution field, was used to validate the core autocorrelation‐based motion estimation algorithm in the ARFI procedure. Accuracy of the ARFI method for estimating the HIFU focus were tested with in vitro and ex vivo experiments with a clinically equivalent HIFU system. Comparisons were made between the estimated focal locations and those of the damaged area after the testing objects were cut open.

Results

Results showed that the PSF localization was able to serve as a validating method for motion detection only when the tissue displacement was large. With the ARFI method, location of the HIFU focus could be accurately predicted by a 2D motion map preoperatively, and the axial spatial errors were less than 0.5 mm. However, the derived 2D motion maps can only be valuable when the acoustic stimulation in ARFI were strong enough, which was probably due to the fact that the HIFU focal locations were at large depths and the ultrasound imaging signal had low signal to noise ratio.

Conclusion

The ARFI method was indeed an accurate technique for preoperatively predicting HIFU focus in vitro and ex vivo. If clinical applications were to be considered, particularly in deep tissues, efforts might need to be made to improve ability of the ultrasound motion estimation technique.
Structural applications of the isotropic liquid‐phase deuterium nuclear magnetic resonance
Authors: Krivdin Leonid B.
Published: June 2023

Present review is focused on recent experimental and computational advances of the liquid‐phase deuterium nuclear magnetic resonance (NMR). Nowadays, isotropic liquid‐phase 2H NMR became one of the most important instruments for the identification and certification of organic compounds of biological interest together with natural products and biosynthetic molecules. Of special interest are the 2H NMR biochemical and microbiological applications. This review consists of three main parts. The first part deals with the practical applications of 2H NMR to organic compounds of biological interest. The second part is connected with natural products and biosynthetic molecules, while the third part exemplifies and outlines 2H NMR advances in biochemistry and microbiology.
Fully bio‐based thermoset composites from UV curable prepregs: Vegetable oil acrylate impregnated hemp nanopaper
Authors: Platnieks Oskars , Briede Sabine , Grase Liga , Thakur Vijay Kumar , Gaidukovs Sergejs
Published: June 2023

Modern thermoset composite matrices are primarily prepared from petroleum‐based plastics, while reinforcements commonly consist of non‐renewable and energy‐demanding glass and carbon fibers. Herein, a non‐chemically treated hemp fiber‐reinforced composite was prepared from bio‐based components: hemp nanopaper (NP) and acrylated epoxidized soybean oil (AESO) or acrylated rapeseed oil (ARO). A commercial‐grade AESO was selected as a reference and compared to ARO prepared in a one‐step synthesis. The impregnation process was examined in detail by studying the impact of surface wetting, temperature, and vacuum on the composite structure. ARO has excellent fiber surface wettability, showing initial contact angles between 46.5° and 48.2° on hemp NP. A more than 10‐fold difference in viscosity between AESO and ARO was observed. ARO composite with 50 wt% hemp loading achieved a Young's modulus of 1.3 GPa, a tensile strength of 26 MPa, and a storage modulus of 4.4 GPa (at 20°C). The results are supplemented by scanning electron microscope analysis of composite morphology via liquid nitrogen fracture and tensile failure analysis, that is, fractography. Dielectric spectroscopy analysis shows that composites have the potential to replace epoxy/paper composite insulators.
Validation of diagnosis codes for chorioamnionitis in medical encounter data, 2013–2018
Authors: Hall Clinton , Magallon Sandra M. , Snell Katherine J. , Romano Celeste J. , Bukowinski Anna T. , Gumbs Gia R. , Conlin Ava Marie S.
Published: June 2023

Purpose

Chorioamnionitis refers to intrauterine infection/inflammation that can be diagnosed clinically or from laboratory testing. This study aimed to validate chorioamnionitis International Classification of Diseases (ICD) codes using reference standards for clinical and histologic cases.

Methods

Department of Defense Birth and Infant Health Research program data identified a cohort of live deliveries at two United States military hospitals from 2013 to 2018. Deliveries were screened for chorioamnionitis using ICD codes from maternal delivery records; a sample of screen positive and negative deliveries was selected for chart review. Primary analyses validated deliveries using a reference standard for clinical chorioamnionitis; secondary analyses employed a reference standard that also included histologic cases, but were limited by temporal differences in availability of laboratory data. Sensitivity, specificity, and positive (PPV) and negative (NPV) predictive values were calculated with 95% confidence intervals (CIs).

Results

Overall, 1857 deliveries (465 screen positive, 1392 screen negative) were eligible for analysis and 336 met the reference standard for clinical chorioamnionitis, yielding a PPV of 0.68 (95% CI 0.63, 0.72) and sensitivity of 0.76 (95% CI 0.72, 0.81). In secondary analyses, 390 deliveries met the reference standard for clinical or histologic chorioamnionitis, resulting in an overall PPV of 0.75 (95% CI 0.71, 0.79); in 2018, when more laboratory results were available, the PPV was 0.91 (95% CI 0.84, 0.97). NPV and specificity were ≥0.97 across reference standards.

Conclusions

Chorioamnionitis ICD codes exhibited moderate correlation with clinical disease, suggesting challenges in using medical encounter data to isolate clinical cases from those only identified through laboratory testing.
Accuracy of administrative claims prescription fill data to estimate glucocorticoid use and dose in patients with rheumatoid arthritis
Authors: Galvao Rachel W. , Curtis Jeffrey R. , Harrold Leslie R. , Wu Qufei , Xie Fenglong , George Michael D.
Published: June 2023

Purpose

To assess accuracy of administrative claims prescription fill‐based estimates of glucocorticoid use and dose, and approximate bias from glucocorticoid exposure misclassification.

Methods

We identified adults with rheumatoid arthritis with linked Medicare and CorEvitas registry data. An algorithm identifying glucocorticoid use and average dose over 90 days from Medicare prescription fills was compared to physician‐reported measures from a CorEvitas visit during the same period, using weighted kappa to compare doses (none, ≤5 mg, 5–10 mg, >10 mg/day). A deterministic sensitivity analysis examined the effect of exposure misclassification on estimated glucocorticoid‐associated infection risk from a prior study.

Results

We identified 621 observations among 494 patients. Prescription fills identified glucocorticoid use in 41.9% of observations versus 31.1% identified by CorEvitas physician‐report. For glucocorticoid use (yes/no), prescription fills had sensitivity 88.1% (95% CI 82.7–92.3), specificity 79.0% (74.8–82.7), PPV 65.4% (59.3–71.2), NPV 93.6% (90.6–95.9), and 81.8% agreement with CorEvitas, with kappa 0.61 (moderate to substantial agreement). There was 89.5% agreement between prescription fills and physician‐reported doses, with weighted kappa 0.56 (moderate agreement). Applying these results to a prior Medicare study evaluating glucocorticoid‐associated infection risk [risk ratio 1.44 (95% CI 1.41–1.48)] led to an externally adjusted risk ratio of 1.74 when accounting for exposure misclassification, representing −17% bias in infection risk estimate.

Conclusions

This study supports the use of claims data to estimate glucocorticoid use and dose, but investigators should account for exposure misclassification, which may lead to underestimates of glucocorticoid risks. Our results could be applied to adjust risk estimates in other studies that use prescription fills to estimate glucocorticoid use.
Switching patterns of immediate‐release forms of generic mixed amphetamine salts products among privately and publicly insured individuals aged 15–64 years in the United States, 2013–2019
Authors: Perez‐Vilar Silvia , Kempner Maria E. , Dutcher Sarah K. , Menzin Talia J. , Woods Corinne , Leishear Kira , Osterhout James , Adimadhyam Sruthi , Adereti Modupeola , Carruth Amanda , Hansbury Aaron , Sandhu Sukhminder K. , Lyons Jennifer G.
Published: June 2023

Purpose

Immediate‐release forms of generic mixed amphetamine salts (MAS) have been the subject of passive surveillance reports signaling lack of effectiveness. We examined switching patterns that might suggest whether long‐term users of specific MAS are more likely to switch away or switch back after use of the MAS of interest in the FDA's Sentinel Distributed Database.

Methods

We required at least 60‐day continuous supply of selected MAS grouped by Abbreviated New Drug Application (ANDA) to describe patterns of switching away from and to generics approved under the ANDAs of interest among individuals ages 15–64 years with attention deficit hyperactivity disorder or narcolepsy during 2013–2019.

Results

We observed the greatest number of treatment episodes for ANDA 040422 (n = 525 771), followed by ANDA 202424 (n = 181 693), ANDA 040439 (n = 62 363), ANDA 040440 (n = 21 143), and ANDA 040480 (n = 8792). Of those with switches away from their original ANDA, episodes initiated on generic products under ANDA 040422 (48.6%) and ANDA 202424 (43.0%) were most likely to switch back, while those initiated on generic product under ANDA 040480 were least likely (24.1%). Of those episodes with switches to a generic under an ANDA of interest, about one‐third (range 27.1% to 37.0%) switched back to the same product. These switches back had a median time to switch of about 30 days.

Conclusions

These descriptive analyses, although subject to limitations, did not suggest increased switching away or switching back after use of the generics of interest. Continued post‐marketing surveillance is warranted.
Epoxidized natural rubber‐graft‐acrylonitrile (ENR‐g‐ACN)‐based solid polymer electrolytes for energy storage application
Authors: Whba Rawdah , Su'ait Mohd Sukor , Ibrahim Salmiah , Ahmad Azizan
Published: June 2023

In situ UV‐initiated polymerization was performed to prepare solid polymer electrolytes (SPEs) based on epoxidized natural rubber‐graft‐acrylonitrile (ENR‐g‐ACN) by employing lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) as a doping salt. A solid‐state lithium‐ion battery (SSLIB) was fabricated using ENR‐g‐ACN‐LiTFSI as an electrolyte and lithium metal and graphite as electrodes. The SSLIB's performance was evaluated to investigate the electrochemical stability window (ESW), redox behavior, voltage stabilization measurement and electrochemical capacitance response. The ESW of the SPE reached a reasonable value of 5.6 V (vs Li/Li+). The absence of redox peaks on the cyclic voltammetry (CV) curve indicates that the cell behaved more like a capacitor than a battery. At an open‐circuit voltage of 2.78 V, the battery's performance also showed a low capacity due to parasitic (unwanted) reactions, electrolyte degradation or the battery's age. The performance of an electrical double‐layer capacitor (EDLC) was also analyzed by linear sweep voltammetry, CV and galvanostatic charge–discharge. The ESW of the SPE was obtained as 2.7 V. The specific capacitance of the EDLC was found to be 6 F g−1 at 0.005 mA cm−2 and 60 °C. The fabrication of affordable and secure SSLIBs and EDLCs with the use of rubber materials will be successful if this strategy is developed. © 2023 Society of Industrial Chemistry.
Implicit weight stigma and bullying perpetration in college students: The mediating role of explicit weight stigma and moral disengagement and the moderating role of empathy
Authors: Chen Hao
Published: June 2023

The current study aims to examine the mediational effects of explicit weight stigma and moral disengagement (MD) and moderating effects of empathy on the relationship between implicit weight stigma and bullying perpetration. Two hundred and twenty‐eight college students (112 men, mean age of 19.89 ± 1.82 years) completed implicit (the Single Category Implicit Association Test) and explicit (the development of the weight stigma scale) measures of weight stigma, and responded to questionnaires regarding MD, empathy, and bullying perpetration. Structural equation modeling was conducted and mediating effects were tested using AMOS 17.0 software. The results indicated that implicit weight stigma significantly predicted bullying perpetration. After controlling for gender, this association was jointly mediated by explicit weight stigma and MD. Furthermore, empathy moderated the relationship between implicit weight stigma and bullying perpetration. Specifically, college students who have high levels of implicit weight stigma and low levels of empathy would score higher on the bully questionnaire. These findings may provide a possible explanation for when and how implicit weight stigma relates to bullying perpetration.
Characterization of a transitionally occupied state and thermal unfolding of domain 1.1 of σA factor of RNA polymerase from Bacillus subtilis
Authors: Tužinčin Dávid , Padrta Petr , Šanderová Hana , Rabatinová Alžběta , Bendová Kateřina , Krásný Libor , Žídek Lukáš , Kadeřávek Pavel
Published: June 2023

factors are essential parts of bacterial RNA polymerase (RNAP) as they allow to recognize promotor sequences and initiate transcription. Domain 1.1 of vegetative factors occupies the primary channel of RNAP and also prevents binding of the factor to promoter DNA alone. Here, we show that domain 1.1 of Bacillus subtilis exists in more structurally distinct variants in dynamic equilibrium. The major conformation at room temperature is represented by a previously reported well‐folded structure solved by nuclear magnetic resonance (NMR), but 4% of the protein molecules are present in a less thermodynamically favorable state. We show that this population increases with temperature and we predict its significant elevation at higher but still biologically relevant temperatures. We characterized the minor state of the domain 1.1 using specialized methods of NMR. We found that, in contrast to the major state, the detected minor state is partially unfolded. Its propensity to form secondary structure elements is especially decreased for the first and third helices, while the second helix and strand close to the C‐terminus are more stable. We also analyzed thermal unfolding of the domain 1.1 and performed functional experiments with full length and its shortened version lacking domain 1.1 (). The results revealed that while full length increases transcription activity of RNAP with increasing temperature, transcription with remains constant. In summary, this study reveals conformational dynamics of domain 1.1 and provides a basis for studies of its interaction with RNAP and effects on transcription regulation.
The impact of the L'Aquila earthquake on demographic changes
Authors: Miccoli Sara , Reynaud Cecilia , Ambrosetti Elena , Licari Francesca
Published: June 2023

This paper analyses the consequences on demographic changes observed in the municipalities of Abruzzo region after the earthquake of L'Aquila in 2009. Relying on Italian National Institute of Statistics (Istat) data on the population in the municipalities, we aim to understand how population growth changed after the earthquake, analysing population dynamics both in the municipalities affected by the earthquake and in the other municipalities of the Abruzzo region. We apply a spatial regression model to understand the associations between population growth, the earthquake, and some demographic and economic variables, taking into account the spatial autocorrelation. Our findings confirm the importance of space and the close association of the population dynamics after the earthquake with the population age structure, both in the pre‐existing situation and in the subsequent dynamics. Population trends in the Abruzzo region were closely associated with the pre‐existing vulnerabilities. The effect of the earthquake was strong in the crater municipalities in the period immediately after the shock, while it petered out over time. A destructive earthquake implies a tremendous shock, however, in places that are already suffering from demographic, social, and economic fragility, pre‐existing factors can act equally or even more strongly on the population dynamics in the medium term. Hence, in the medium period, the characteristics of the population and socio‐economic context are stronger than in the short one, and also the effect that space and territorial contiguities have on these and other nonobservable variables is stronger than in the short period.
Vertical Distribution of Molecular Orientation and Its Implication on Charge Transport in Floating Films of Conjugated Polymers
Authors: Rai Harshita , Vivek Gaurav Kumar , Pradhan Safalmani , Desu Moulika , Sharma Shubham , Nagamatsu Shuichi , Pandey Shyam S.
Published: June 2023

Fabrication of uniform and oriented thin films of conjugated polymers (CPs) with controlled thickness is essential for the implementation of organic devices. Over the years, unidirectional floating film transfer method (UFTM) has emerged as a facile technique for the fabrication of oriented thin films but its distribution of orientation in vertical (thickness) direction has not been explored yet. To investigate this, thin films of nonregioregular poly(3‐hexylthiophene) are fabricated using UFTM with different concentrations of CPs to obtain thickness variation from 11 to 47 nm. Thin films of 4% and 9% polymer solution have similar dichroic ratio of 5.5 but have an appreciable difference in film thickness of 12 and 47 nm where thicker films are disordered as probed by polarized absorption spectra. Organic field‐effect transistors fabricated using thinner films (12 nm) exhibit a saturated charge carrier mobility of 2.3 × 10−3cm2 V−1 s−1, an order of magnitude higher than its thicker (47 nm) counterpart. This difference in device performance can be attributed to the fact that charge transport is principally governed by the top polymer surface at air–polymer interface, which is found to be more disordered owing to the vertical distribution of orientation.
Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure
Authors: Li Yu-Huan
Published: June 2023

Through a rigorous application of first‐principles simulations, it is endeavored to provide a systematic examination of how the crystal structure, electronic structure, density of states, optical properties, and superconducting transition temperature of ZrBeSi are influenced by variations in pressure. The research has shown that pressure can alter the electronic structure and density of states, with a tendency for expansion toward higher energy regions as pressure increases. By manipulating the pressure, both the absorption coefficient and energy loss are sensitive to pressure and exhibit sharp absorption and loss peaks in the UV wavelength region. In addition to the above, the effects of electron–phonon coupling are taken into account and further investigations of the superconducting transition temperature , which is found to be 0.564 K at 0 GPa, are subsequently delved into. Additionally, there exists a quadratic attenuation relationship between the temperature and pressure. Further studies reveal that the decrease of with increasing pressure is a result of the combined effects of the gradual increase in the phonon density of states’ frequency and the flattening of the density of states near the Fermi level. The findings of this study contribute to the understanding of the impact of pressure on the physical properties of materials.
A case of Sjogren's syndrome evolving into multicentric reticulohistiocytosis
Authors: Gonzalez Daniel , Lu Vinh , Bonnet Madeline , Gietzen Rachelle , Linfante Anthony , Medina Enrique , Murthy Vijaya
Published: June 2023

Introduction

Multicentric reticulohistiocytosis (MRH) is a rare disease that is known to affect the skin and joints, primarily. It is considered a rare form of non‐Langerhans cell histiocytosis (Group C) that can cause destructive inflammatory arthritis involving both the small and large joints. Cutaneous eruptions of periungual, “coral beads” and nodules appearing over the distal fingers are considered pathognomonic clues for identifying this disorder. Histology evaluation of the cutaneous papules typically shows infiltrative histiocytes and multinucleated giant cells. Although no well‐established therapies exist to date, a variety of immunosuppressants have been used with varying degrees of success.

Case Description

A 53‐year‐old Caucasian female patient with a family history of rheumatoid arthritis and a personal history of Sjogren's syndrome presented to the rheumatology clinic complaining of pain in her bilateral hands and fingers. There were several small, papulo‐nodular lesions ranging from 1 to 2 mm in size noted at the base of her nails. A 4 mm punch biopsy of one of the papules from the neck showed dermal infiltration of eosinophilic mononucleated and multinucleated giant cells with “ground glass” appearing cytoplasm consistent with MRH. X‐ray of her hands showed periarticular demineralization and erosions surrounding several bilateral proximal and distal interphalangeal joints, and thus tofacitinib in addition to methotrexate, hydroxychloroquine, and dexamethasone (dosed weekly) was started to help control any further articular damage.

Conclusion

Our aim is to further support the relation of MRH with autoimmune diseases, including Sjogren's syndrome. Autoimmune diseases have been reported in association with MRH, although a clear association has yet to be made.
A model‐and data‐driven predictive control approach for tracking of stochastic nonlinear systems using Gaussian processes
Authors: Ma Tong
Published: June 2023

Nonlinear model predictive control (NMPC) is one of the few control methods that can handle complex nonlinear systems with multi‐objectives and various constraints. However, the performance of NMPC highly depends on the model accuracy and the deterministic solutions may suffer from conservatism, for example, robust MPC only considers the worst‐case scenario, which yields the NMPC not working efficiently in uncertain stochastic cases. To address these issues, a model‐and data‐driven predictive control approach using Gaussian processes (GP‐MDPC) is synthesized in this paper, which copes with the tracking control problems of stochastic nonlinear systems subject to model uncertainties and chance constraints. Because GP has high flexibility to capture complex unknown functions and it inherently handles measurement noise, GP models are employed to approximate the unknowns, the predictions and uncertainty quantification provided by the GPs are then exploited to propagate the uncertainties through the nonlinear model and to formulate a finite‐horizon stochastic optimal control problem (FH‐SOCP). Specifically, given the GP models, closed‐loop simulations are executed offline to generate Monte Carlo samples, from which the back‐offs for constraint tightening are calculated iteratively. The tightened constraints then guarantee the satisfaction of chance constraints online. A tractable GP‐MDPC framework using back‐offs for handling nonlinear chance constrained tracking control problems is yielded, whose advantages include fast online evaluation, consideration of closed‐loop behaviour, and achievable trade‐off between conservatism and constraint violation. Comparisons are carried out to verify the effectiveness and superiority of the proposed GP‐MDPC scheme with back‐offs.
Text Types and Their Relation to Efficacy in Beginning Reading Interventions
Authors: Pugh Alia , Kearns Devin M. , Hiebert Elfrieda H.
Published: June 2023

Researchers disagree about the value of controlling the decodability of texts for students with reading difficulty, specifically what type of text they should read: decodable texts (words limited to taught patterns), nondecodable texts (those not limited by instruction), or both. We analyzed the effects of reading intervention for elementary‐age students with reading difficulty (k = 119) to determine whether effects varied by the type of texts students read—decodable, nondecodable, or both—compared with interventions without text reading. Inadequate information was available to code text type for 22 interventions including text reading; effect sizes were calculated for 97 studies. Effects for interventions with decodable or nondecodable reading did not differ from no‐text interventions. For both types of interventions, the effect (g = 0.28) approached significance versus no‐text, 95% CI [−0.09, 0.65]. Disaggregating effects by whether the measures were standardized or researcher‐designed showed a significant both‐types effect, g = 0.45, 95% CI [0.02, 0.89] relative to no‐text. Disaggregating by whether outcomes were for word recognition or reading comprehension showed a positive both‐types effect for word recognition outcomes; data were inadequate to examine comprehension. A possible confounding effect of time spent reading was tested but was uncorrelated with the intervention effect. The both‐types finding suggests the possible value of varied reading experiences in intervention, but this analysis did not account for other factors that might be correlated with text type and the intervention effect. Furthermore, more comprehensive reporting about text types is important for replication and meta‐analytic review.
Group sequential testing under instrumented difference‐in‐differences approach
Authors: Roy Samrat , Ye Ting , Ertefaie Ashkan , Vo Tat‐Thang , Flory James , Hennessy Sean , Small Dylan
Published: June 2023

Unmeasured confounding is a major obstacle to reliable causal inference based on observational studies. Instrumented difference‐in‐differences (iDiD), a novel idea connecting instrumental variable and standard DiD, ameliorates the above issue by explicitly leveraging exogenous randomness in an exposure trend. In this article, we utilize the above idea of iDiD, and propose a novel group sequential testing method that provides valid inference even in the presence of unmeasured confounders. At each time point, we estimate the average or conditional average treatment effect under iDiD setting using the data accumulated up to that time point, and test the significance of the treatment effect. We derive the joint distribution of the test statistics under the null using the asymptotic properties of M‐estimation, and the group sequential boundaries are obtained using the ‐spending functions. The performance of our proposed approach is evaluated on both synthetic data and Clinformatics Data Mart Database (OptumInsight, Eden Prairie, MN) to examine the association between rofecoxib and acute myocardial infarction, and our method detects significant adverse effect of rofecoxib much earlier than the time when it was finally withdrawn from the market.
Effect of Nitrogen Doping on the Photocatalytic Properties of TiO2
Authors: Zhang Wei , Li Ning , Wu Peng , Wang Dongliang , Dong Peng , Zhao Yu
Published: June 2023

A series of nitrogen‐doped TiO2 were prepared through a simple sol‐solvothermal method. The catalysts were characterized by BET, XRD, SEM‐EDS, Raman, XPS, FTIR, UV‐Vis, etc. The results show that N−TiO2 photocatalyst has a larger specific surface area, stable anatase phase, and narrow forbidden band energy (3.17–3.24 eV). The N‐doped TiO2 has more oxygen vacancies (OVs) than pure TiO2, as confirmed by results such as XPS and ESR. The photocatalytic evaluation results show that the decolorization of methyl orange reached 99.03 % over the 3 % N‐doped TiO2, which is 40 % higher than that of pure TiO2. Meanwhile, 3 % N‐doped TiO2 exhibited a faster MO mineralisation rate than TiO2. After repeatedly used for 5 times, the photocatalyst 3‐N−TiO2 still showed high activity in the degradation of MO. The improvement of the visible light performance of the N−TiO2 photocatalyst could be attributed to the introduction of N in TiO2 to generate new N 2p energy levels and rich OVs.
3‐Methoxy‐Pyrrole‐Based Small Molecule Damages Mitochondria to Instigate Apoptosis in Breast Cancer Cells
Authors: Ingle Jaypalsing , Tat Sharad , Shinde Sopan , Kumar Mohit , Sanyam  , Mondal Anirban , Santra Manas Kumar , Basu Sudipta
Published: June 2023

Mitochondrion has been implicated in the development and progression of breast cancer, making it an unconventional target for the anti‐cancer therapy. As a result, there is a need to explore novel small molecules for next generation breast cancer therapy. Towards this endeavour, herein, we have identified a novel 3‐methoxy‐pyrrole‐based small molecule from a synthetic library. Confocal fluorescence microscopy studies revealed that, this lead small molecule induced mitochondrial damage and generated reactive oxygen species (ROS) in the MCF7 breast cancer cells. Small molecule based mitochondrial impairment subsequently triggered cell cycle arrest and nuclear DNA damage followed by apoptosis leading remarkable cell killing and inhibition in the colony formation in MCF7 cells. Moreover, this 3‐methoxy‐pyrrole killed drug resistant MDA‐MB‐231 triple negative breast cancer cells and OVCAR8 ovarian cancer cells efficiently. This novel small molecule can open a new direction towards mitochondria targeted breast cancer therapy in future.
exo‐endo Isomerism of Carboranes: Unusual Geometries of C2B5X7 (X=Cl, Br) and C2B7Cl9 with exo‐Skeletal BCl2 Groups on Carbon Revealed by Joint Spectroscopic/Computational Studies
Authors: Keller Willi , Conrad Jürgen , Hofmann Matthias
Published: June 2023

Reexamination of the co‐pyrolysis reactions of B2Cl4 with C2Cl4 at 350 °C and of B2Br4 with CBr4 at 300 °C in vacuo confirmed the carboranes C2B5Cl7 (1), C2B7Cl9 (2), and C2B5Br7 (3) as low‐yield products. While 1 only could be concentrated by repeated vacuum fractionation, 2 and 3 could now be isolated from the conglomerate mixtures for a full spectroscopic characterization and the compounds were verified in their geometries by detailed DFT computations. Surprisingly, the perhalogenated carboranes do not adopt the expected “all‐endo”‐geometries with cluster sizes derived by the sum of the n boron and two carbon atoms (n+2) as known from the syntheses of the parent closo‐carboranes C2BnHn+2. Instead, DFT/GIAO(ZORA)/NMR (GIAO for X=Cl, ZORA for X=Br) computations revealed that the perhalogenated carboranes favor structures with BX2 groups as exo‐skeletal ligands attached to both cage‐carbon atoms yielding the five‐vertex closo‐1,5‐(CBX2)2B3X3 (1: X=Cl; 3: X=Br) and the seven‐vertex closo‐2,4‐(CBCl2)2B5Cl5 for 2. In contrast to these perhalogenated carboranes, analogous computations on the hydrogen substituted carboranes C2BnHn+2, silaboranes Si2BnHn+2 and Si2BnXn+2 (n=5, 7) show in all cases a thermodynamic favorization of structures where all boron atoms of the formula are endo‐skeletally incorporated into the cluster frameworks.
Crystal Structure, Spectroscopic Studies and Supramolecular Chemistry, DFT Based Electronic and Optical Properties of Salts of Methylene Blue with Tetrahedral Anions
Authors: Ullah Ijaz , Xiang Fahui , Li Yunbin , Huang Jiali , Ans Muhammad , Iqbal Javed , Zhang Zhangjing , Xiang Shengchang , Khan Ezzat
Published: June 2023

The Fe(III), Ni(II) and Zn(II) salts were treated with MB+ to obtain metal complexes MB[FeCl4], (MB)2[NiCl4], MB(ClO4) and to explore the coordination behavior of the organic cation. Crystals were grown by soft grinding and solution techniques. The resultant compounds were fully characterized by UV‐visible spectroscopy, TGA, single crystal and powder XRD. UV‐Visible, Frontier molecular orbital, Density of states, Molecular electrostatic potentials, and band gap were estimated theoretically by DFT. The purity and crystallinity of material was measured with the help of powder X‐ray diffraction analysis while their thermal stability was measured with the help of thermogravimetric analysis. DFT study revealed that the chlorinated metal center helps to stabilize the HOMO and LUMO values which are ultimately responsible for the lower energy gap. Complex (MB)2[NiCl4] has the lowest bandgap 0.48 eV which is due to the presence of one extra MB+ and also due to the electron‐rich nature of Ni(II). The crystal structure of all compounds is stabilized by strong electrostatic, hydrogen bonding, π‐π‐stacking and other short‐interactions. Molecular electrostatic potentials ESP surface shows that chlorinated metal centers are electron rich in nature and more electron density are found in
center. The supramolecular chemistry of the resultant solids is discussed in detail.
Phosphorus‐Modified Amorphous High‐Entropy CoFeNiCrMn Compound as High‐Performance Electrocatalyst for Hydrazine‐Assisted Water Electrolysis
Authors: Li Kaixun , He JinFeng , Guan Xuze , Tong Yun , Ye Yutong , Chen Lu , Chen Pengzuo
Published: June 2023

Exploiting highly active and bifunctional catalysts for both hydrogen evolution reaction (HER) and hydrazine oxidation reaction (HzOR) is a prerequisite for the hydrogen acquisition. High‐entropy materials have received widespread attention in catalysis, but the high‐performance bifunctional electrodes are still lacking. Herein, a novel P‐modified amorphous high‐entropy CoFeNiCrMn compound is developed on nickel foam (NF) by one‐step electrodeposition strategy. The achieved CoFeNiCrMnP/NF delivers remarkable HER and HzOR performance, where the overpotentials as low as 51 and 268 mV are realized at 100 mA cm−2. The improved cell voltage of 91 mV is further demonstrated at 100 mA cm−2 by assessing CoFeNiCrMnP/NF in the constructed hydrazine‐assisted water electrolyser, which is almost 1.54 V lower than the HER||OER system. Experimental results confirm the important role of each element in regulating the bifuncational performance of high‐entropy catalysts. The main influencing elements seem to be Fe and Ni for HER, while the P‐modification and Cr metal may contribute a lot for HzOR. These synergistic advantages help to lower the energy barriers and improve the reaction kinetics, resulting in the excellent bifunctional activity of the CoFeNiCrMnP/NF. The work offers a feasible strategy to develop self‐supporting electrode with high‐entropy materials for overall water splitting.
Photosensitizing Metasurface Empowered by Enhanced Magnetic Field of Toroidal Dipole Resonance
Authors: Hasebe Hiroaki , Sugimoto Hiroshi , Katsurayama Yoshino , Furuyama Taniyuki , Fujii Minoru
Published: June 2023

Photochemical reaction exploiting an excited triplet state (T1) of a molecule requires two steps for the excitation, i.e., electronic transition from the ground (S0) to singlet excited (S1) states and intersystem crossing to the T1 state. A dielectric metasurface coupled with photosensitizer that enables energy efficient photochemical reaction via the enhanced S0→T1 magnetic dipole transition is developed. In the direct S0→T1 transition, the photon energy of several hundreds of meV is saved compared to the conventional S0→ S1→T1 transition. To maximize the magnetic field intensity on the surface, a silicon (Si) nanodisk array metasurface with toroidal dipole resonances is designed. The surface of the metasurface is functionalized with ruthenium (Ru(II)) complexes that work as a photosensitizer for singlet oxygen generation. In the coupled system, the rate of the direct S0→T1 transition of Ru(II) complexes is 41‐fold enhanced at the toroidal dipole resonance of a Si nanodisk array. The enhancement of a singlet oxygen generation rate is observed when the toroidal dipole resonance of a Si nanodisk array is matched with the direct S0→T1 transition wavelength of Ru(II) complexes.