bluuebunny/crossref_metadata_2025 huggingface dataset:
Mechanisms of Methylenecyclobutane Hydrogenation over Supported Metal Catalysts Studied by Parahydrogen‐Induced Polarization Technique
Authors: Salnikov Oleg G. , Burueva Dudari B. , Kovtunova Larisa M. , Bukhtiyarov Valerii I. , Kovtunov Kirill V. , Koptyug Igor V.
Published: January 2022

In this work the mechanism of methylenecyclobutane hydrogenation over titania‐supported Rh, Pt and Pd catalysts was investigated using parahydrogen‐induced polarization (PHIP) technique. It was found that methylenecyclobutane hydrogenation leads to formation of a mixture of reaction products including cyclic (1‐methylcyclobutene, methylcyclobutane), linear (1‐pentene, cis‐2‐pentene, trans‐2‐pentene, pentane) and branched (isoprene, 2‐methyl‐1‐butene, 2‐methyl‐2‐butene, isopentane) compounds. Generally, at lower temperatures (150–350 °C) the major reaction product was methylcyclobutane while higher temperature of 450 °C favors the formation of branched products isoprene, 2‐methyl‐1‐butene and 2‐methyl‐2‐butene. PHIP effects were detected for all reaction products except methylenecyclobutane isomers 1‐methylcyclobutene and isoprene implying that the corresponding compounds can incorporate two atoms from the same parahydrogen molecule in a pairwise manner in the course of the reaction in particular positions. The mechanisms were proposed for the formation of these products based on PHIP results.
Two‐Dimensional Metal–Organic Framework Nanosheets: Synthesis and Applications in Electrocatalysis and Photocatalysis
Authors: Liu Ya‐Long , Liu Xiang‐Yue , Feng Li , Shao Lan‐Xing , Li Si‐Jun , Tang Jing , Cheng Hu , Chen Zhuo , Huang Rui , Xu Hai‐Chao , Zhuang Jin‐Liang
Published: January 2022

Two‐dimensional metal–organic nanosheets (2D MONs) are an emerging class of ultrathin, porous, and crystalline materials. The organic/inorganic hybrid nature offers MONs distinct advantages over other inorganic nanosheets in terms of diversity of organic ligands and metal notes. Compared to bulk three‐dimensional metal–organic frameworks, 2D MONs possess merits of high density and readily accessible catalytic sites, reduced diffusion pathways for reactants/products, and fast electron transport. These features endow MONs with enhanced physical/chemical properties and are ideal for heterogeneous catalysis. In this Review, state‐of‐the‐art synthetic methods for the fabrication of 2D MONs were summarized. The advances of 2D MONs‐based materials for electrocatalysis and photocatalysis, including hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), carbon dioxide reduction reaction (CO2RR), and electro‐/photocatalytic organic transformations were systematically discussed. Finally, the challenges and perspectives regarding future design and synthesis of 2D MONs for high‐performance electrocatalysis and photocatalysis were provided.
Methionine oxidation of CLK4 promotes the metabolic switch and redox homeostasis in esophageal carcinoma via inhibiting MITF selective autophagy
Authors: Shen Yaxing , Zhang Heng , Yao Shihua , Su Feng , Wang Hao , Yin Jun , Fang Yong , Tan Lijie , Zhang Kaiguang , Fan Xiangshan , Zhong Ming , Zhou Qingxin , He Jie , Zhang Zhiyong
Published: January 2022

Background

Metabolic reprogramming and redox homeostasis contribute to esophageal squamous cell carcinoma (ESCC). CDC‐like kinase 4 (CLK4) is a dual‐specificity kinase that can phosphorylate substrates’ tyrosine or serine/threonine residue. However, the role and mechanism of CLK4 in ESCC remain unknown.

Methods

CLK4 expression was analysed using publicly available datasets and confirmed in ESCC tissues and cell lines. The biological roles of CLK4 were studied with gain and loss‐of‐function experiments. Mass spectrometry was employed to examine the effects of CLK4 on metabolic profiling. In vitro kinase assay, co‐immunoprecipitation, glutathione S‐transferase pulldown, chromatin immunoprecipitation and luciferase reporter were used to elucidate the relationship among CLK4, microphthalmia‐associated transcription factor (MITF), COP1 and ZRANB1.

Results

CLK4 down‐regulation was observed in ESCC cell lines and clinical samples and associated with the methylation of its promoter. Low levels of CLK4 promoted ESCC development by affecting the purine synthesis pathway and nicotinamide adenine dinucleotide phosphate (NADPH)/nicotinamide adenine dinucleotide phosphate (NADP+) ratio. Interestingly, CLK4 inhibited ESCC development by blocking MITF‐enhanced de novo purine synthesis and redox balance. Mechanistically, wild type CLK4 (WT‐CLK4) but not kinase‐dead CLK4‐K189R mutant phosphorylated MITF at Y360. This modification promoted its interaction with E3 ligase COP1 and its K63‐linked ubiquitination at K308/K372, leading to sequestosome 1 recognition and autophagic degradation. However, the deubiquitinase ZRANB1 rescued MITF ubiquitination and degradation. In turn, MITF bound to E‐ rather than M‐boxes in CLK4 promoter and transcriptionally down‐regulated its expression in ESCC. Clinically, the negative correlations were observed between CLK4, MITF, and purine metabolic markers, which predicts a poor clinical outcome of ESCC patients. Notably, CLK4 itself was a redox‐sensitive kinase, and its methionine oxidation at M307 impaired kinase activity, enhanced mitochondria length and inhibited lipid peroxidation, contributing to ESCC.

Conclusions

Our data highlight the potential role of CLK4 in modulating redox status and nucleotide metabolism, suggesting potential therapeutic targets in ESCC treatment.
Validation of a new multiparametric protocol to assess viability, acrosome integrity and mitochondrial activity in cooled and frozen thawed boar spermatozoa
Authors: Gonzalez‐Castro Raul A. , Peña Fernando J. , Herickhoff Lisa A.
Published: January 2022

Background

Motility, morphology, membrane integrity and DNA fragmentation are sperm characteristics routinely used to assess quality of boar spermatozoa. However, the evaluation of individual parameters has intrinsic restrictions in the estimation of potential fertility. Therefore, we aimed to validate a new multiparametric protocol to assess fertility potential through the evaluation of viability, acrosome integrity and mitochondrial activity within the same sperm population for cooled and frozen–thawed boar spermatozoa.

Method

Three multicolor protocols to assess viability, acrosome integrity and/or mitochondrial activity were compared for agreement containing two dyes (HM‐panel; Hoechst 33342, MitoTracker™ Deep Red), three dyes (3‐panel; SYBR®14, propidium iodide and lectin PNA‐Alexa™ 647) or four dyes (4‐panel; Hoechst 33342, lectin PNA‐Alexa™ 488, propidium iodide and MitoTracker™ Deep Red). Cooled (n = 132) and frozen–thawed (n = 254) samples of boar spermatozoa were assessed by flow cytometry.

Results

4‐Panel enabled the detection of several sperm subpopulations based on plasma membrane integrity, acrosome status and mitochondrial activity in cooled and frozen–thawed spermatozoa. No significant differences were observed between 3‐panel and 4‐panel for the percentage of live, live‐acrosome intact, and dead‐acrosome reacted spermatozoa. However, the percentage of acrosome‐intact spermatozoa was significantly higher in cooled samples when stained by 3‐panel than 4‐panel. Percentages of sperm parameters between protocols were strongly correlated, and agreement analysis demonstrated that both assays resulted in similar values for both sperm sample type.

Conclusion

Our results indicate that a four‐color protocol is a practical, simple and reliable procedure to simultaneously evaluate boar sperm viability, acrosome integrity and mitochondrial activity under clinical conditions.
Effect of colorectal cancer screening on long‐term survival of colorectal cancer patients: Results of the Korea National Cancer Screening Program
Authors: Luu Xuan Quy , Lee Kyeongmin , Jun Jae Kwan , Suh Mina , Jung Kyu‐Won , Choi Kui Son
Published: January 2022

The Korea National Cancer Screening Program (KNCSP) provides fecal immunochemical test‐based colorectal cancer (CRC) screening for people aged ≥50 years. Our study aimed to investigate the long‐term survival effects of CRC screening based on screening history and interval time since screening. The study cohort was obtained by linking three national databases, namely the Korea Central Cancer Registry, KNCSP database and Death Certificate. We included 32 509 CRC patients diagnosed in 2008 to 2009, who underwent CRC screening via the KNCSP between 2004 and 2009. The patients were followed‐up until 2019, and their survival was assessed according to their CRC screening history. Cox proportional hazards regression was used to compare time to deaths among CRC patients according to CRC screening history, after adjusting for covariates. Of the 32 509 patients, 20 022 (61.5%) patients were alive by the end of 2019. Long‐term survival was significantly higher among screened patients (68.2%) than nonscreened (57.2%) individuals. Compared to never‐screened patients, the hazard ratio (HR) for CRC‐specific death in screened patients was 0.77 (95% CI%, 0.73‐0.80). Lowest HR was observed in screened, localized CRC patients (HR, 0.48; 95% CI, 0.42‐0.56); HR for CRC‐specific death was the lowest in patients screened within 12 months of diagnosis (HR, 0.70; 95% CI, 0.66‐0.74), following which, the HRs increased with increasing time interval. CRC screening was positively associated with favorable prognosis in CRC patients aged 50 to 79 years. The effects on long‐term survival according to interval time was the best among individuals screened within 1 year before diagnosis.
Pregnancy‐associated plasma protein‐A (PAPP‐A) is a key component of an interactive cellular mechanism promoting pulmonary fibrosis
Authors: Bale Laurie K. , Schafer Marissa J. , Atkinson Elizabeth J. , Le Brasseur Nathan K. , Haak Andrew J. , Oxvig Claus , Conover Cheryl A.
Published: January 2022

Idiopathic pulmonary fibrosis (IPF) is a progressive lung disease with few effective treatment options. We found a highly significant correlation between pregnancy‐associated plasma protein (PAPP)‐A expression in IPF lung tissue and disease severity as measured by various pulmonary and physical function tests. PAPP‐A is a metalloproteinase that enhances local insulin‐like growth factor (IGF) activity. We used primary cultures of normal adult human lung fibroblasts (NHLF) to test the hypothesis that PAPP‐A plays an important role in the development of pulmonary fibrosis. Treatment of NHLF with pro‐fibrotic transforming growth factor (TGF)‐β stimulated marked increases in IGF‐I mRNA expression (>20‐fold) and measurable IGF‐I levels in 72‐h conditioned medium (CM). TGF‐β treatment also increased PAPP‐A levels in CM fourfold (p = 0.004) and proteolytic activity ~2‐fold. There was an indirect effect of TGF‐β to stimulate signaling through the PI3K/Akt pathway, which was significantly inhibited by both IGF‐I‐inactivating and PAPP‐A inhibitory antibodies. Induction of senescence in NHLF increased PAPP‐A levels in CM 10‐fold (p = 0.006) with attendant increased proteolytic activity. Thus, PAPP‐A is a novel component of the senescent lung fibroblast secretome. In addition, NHLF secreted extracellular vehicles (EVs) with surface‐bound active PAPP‐A that were increased fivefold with senescence. Regulation of PAPP‐A and IGF signaling by TGF‐β and cell senescence suggests an interactive cellular mechanism underlying the resistance to apoptosis and the progression of fibrosis in IPF. Furthermore, PAPP‐A‐associated EVs may be a means of pro‐fibrotic, pro‐senescent communication with other cells in the lung and, thus, a potential therapeutic target for IPF.
Prognostic utility of self‐reported sarcopenia (SARC‐F) in the Multiethnic Cohort
Authors: Wu Anna H. , Setiawan V. Wendy , Lim Unhee , Tseng Chiu‐Cheng , White Kami K. , Shepherd John , Lenz Heinz Josef , Cheng Iona , Stram Daniel O. , Haiman Christopher , Wilkens Lynne R. , Le Marchand Loïc
Published: January 2022

Background

Age‐related loss in skeletal muscle mass, quality, and strength, known as sarcopenia, is a well‐known phenomenon of aging and is determined clinically using methods such as dual‐energy X‐ray absorptiometry (DXA). However, these clinical methods to measure sarcopenia are not practical for population‐based studies, and a five‐question screening tool known as SARC‐F has been validated to screen for sarcopenia.

Methods

We investigated the relationship between appendicular skeletal lean mass/height2 (ALM/HT2) (kg/m2) assessed by DXA and SARC‐F in a subset of 1538 (778 men and 760 women) participants in the Multiethnic Cohort (MEC) Study after adjustment for race/ethnicity, age, and body mass index (BMI) at the time of DXA measurement. We then investigated the association between SARC‐F and mortality among 71 283 (41 757 women and 29 526 men) participants in the MEC, who responded to the five SARC‐F questions on a mailed questionnaire as part of the MEC follow‐up in 2012–2016.

Results

In women, SARC‐F score was significantly inversely associated with ALM/HT2 after adjusting for race/ethnicity, and age and BMI at DXA (r = −0.167, P < 0.001); the result was similar in men although it did not reach statistical significance (r = −0.056, P = 0.12). Among the 71 000+ MEC participants, SARC‐F score ≥ 4, as an indicator of sarcopenia, was higher in women (20.9%) than in men (11.2%) (P < 0.0001) and increased steadily with increasing age (6.3% in <70 vs. 41.3% in 90+ years old) (P < 0.0001). SARC‐F score ≥ 4 was highest among Latinos (30.8% in women and 16.1% in men) and lowest in Native Hawaiian women (15.6%) and Japanese American men (8.9%). During an average of 6.8 years of follow‐up, compared with men with SARC‐F score of 0–1 (indicator of no sarcopenia), men with SARC‐F 2–3 (indicator of pre‐sarcopenia) and SARC‐F ≥ 4 had significantly increased risk of all‐cause mortality [hazard ratio (HR) = 1.00, 1.77, 3.73, P < 0.001], cardiovascular disease (CVD) mortality (HR = 1.00, 1.85, 3.98, P < 0.001), and cancer mortality (HR = 1.00, 1.46, 1.96, P < 0.001) after covariate adjustment. Comparable risk association patterns with SARC‐F scores were observed in women (all‐cause mortality: HR = 1.00, 1.47, 3.10, P < 0.001; CVD mortality: HR = 1.00, 1.59, 3.54, P < 0.001; cancer mortality: HR = 1.00, 1.30, 1.77, P < 0.001). These significant risk patterns between SARC‐F and all‐cause mortality were found across all sex–race/ethnic groups considered (12 in total).

Conclusions

An indicator of sarcopenia, determined using SARC‐F, showed internal validity against DXA and displayed racial/ethnic and sex differences in distribution. SARC‐F was associated with all‐cause mortality as well as cause‐specific mortality.
Greenhouse gas emissions and C costs of N release associated with cover crop decomposition are plant specific and depend on soil moisture: A microcosm study
Authors: Oliveira Dener M. S. , Pimentel Laisa G. , Barreto Matheus S. C. , Weiler Douglas A. , Bayer Cimélio
Published: January 2022

Cover cropping is used to improve soil quality and increase N inputs in agricultural systems, but it also may enhance greenhouse gases (GHG) emissions. Here, a 47‐d incubation study was conducted to track the decomposition process and evaluate GHG emissions and its drivers and to calculate the C costs of residue‐derived N released following the addition of residues from cover crops (pigeon pea, cowpea, lablab bean, vetch, and black oat) and maize under two water‐filled pore space (WFPS) levels (40 and 70%). For both WFPS levels, the increase in cumulative CO2 fluxes in plots that received residues is mainly related with the increment of potentially mineralizable C. Crop residues increased the global warming potential (GWP) under both WFPS levels, with CO2 emissions accounting for ≥98% of the GWP at 40% WFPS. At 70% WFPS, the GPW increment was driven by a notable increase in N2O emissions. The contribution of CH4 in the GWP emissions was negligible for all the crop residues evaluated. Principal component analysis highlighted that the optimal conditions for production and release are specific for each GHG. The cleaner N source was cowpea at 40% WFPS, which produced only 17.7 kg CO2‐eq kg–1 N mineralized, compared with vetch residues, which produced 233 kg CO2‐eq kg–1 N mineralized. To integrate agronomic and climate change mitigation perspectives, we suggest considering the C costs of the residue‐N released when choosing a cover crop.
Strong edge colorings of graphs and the covers of Kneser graphs
Authors: Lužar Borut , Máčajová Edita , Škoviera Martin , Soták Roman
Published: January 2022

A proper edge coloring of a graph is strong if it creates no bichromatic path of length three. It is well known that for a strong edge coloring of a ‐regular graph at least colors are needed. We show that a ‐regular graph admits a strong edge coloring with colors if and only if it covers the Kneser graph . In particular, a cubic graph is strongly 5‐edge‐colorable whenever it covers the Petersen graph. One of the implications of this result is that a conjecture about strong edge colorings of subcubic graphs proposed by Faudree et al. is false.
Cytosolic dsRNA improves neonatal innate immune responses to adjuvants in use in pediatric vaccines
Authors: Brennan Kiva , Craven Simon , Cheung Maria , Kane Daniel , Noone Eleanor , O'Callaghan Joseph , Molloy Eleanor J , Walsh Patrick T , McAuliffe Fionnuala M , Doyle Sarah L
Published: January 2022

Pattern recognition receptors (PRRs) of the innate immune system represent the critical front-line defense against pathogens, and new vaccine formulations target these PRR pathways to boost vaccine responses, through activation of cellular/Th1 immunity. The majority of pediatric vaccines contain aluminum (ALUM) or monophosphoryl lipid A (MPLA) as adjuvants to encourage immune activation. Evidence suggests that elements of the innate immune system, currently being targeted for vaccine adjuvanticity do not fully develop until puberty and it is likely that effective adjuvants for the neonatal and pediatric populations are being overlooked due to modeling of responses in adult systems. We recently reported that the activity of the cytosolic nucleic acid (CNA) sensing family of PRRs is strong in cord blood and peripheral blood of young children. This study investigates the function of CNA sensors in subsets of neonatal innate immune cells and shows that myeloid cells from cord blood can be activated to express T cell costimulatory markers, and also to produce Th1 promoting cytokines. CD80 and CD86 were consistently up-regulated in response to cytosolic Poly(I:C) stimulation in all cell types examined and CNA activation also induced robust Type I IFN and low levels of TNFα in monocytes, monocyte-derived macrophages, and monocyte-derived dendritic cells. We have compared CNA activation to adjuvants currently in use (MPLA or ALUM), either alone or in combination and found that cytosolic Poly(I:C) in combination with MPLA or ALUM can improve expression of activation marker levels above those observed with either adjuvant alone. This may prove particularly promising in the context of improving the efficacy of existing ALUM- or MPLA-containing vaccines, through activation of T cell-mediated immunity.
What are the factors predictive of postoperative complications in patients with colorectal cancer undergoing stenting as a bridge to surgery?
Authors: Adachi Yuki , Tokunaga Ryuma , Matsumoto Katsutaka , Nakao Yosuke , Itoyama Rumi , Kuramoto Kazutoshi , Karashima Ryuichi , Nitta Hidetoshi , Tomiyasu Shinjiro , Baba Hideo , Takamori Hiroshi
Published: January 2022

Objective

Using a self‐expanding metal stent as a bridge to surgery (BTS) is considered a reasonable strategy for patients with acute malignant large bowel obstruction. Since postoperative complications have a negative impact on patient survival, we aim to clarify the predictors of complications in patients undergoing BTS using a self‐expanding metal stent.

Methods

We conducted a retrospective review of 61 patients with colorectal cancer (CRC) who underwent stenting as a BTS at our institution. We analyzed the association of postoperative complications with clinicopathologic, surgical, and patient factors, and with the prestenting or preoperative laboratory data.

Results

Both postoperative complications in general and severe complications were significantly associated with a longer stenotic‐section length (p = 0.007 and p = 0.003), lower preoperative hemoglobin levels (p < 0.001 and p = 0.081), and lower prestenting hemoglobin levels (p = 0.006 and p = 0.042). Multivariate logistic regression analysis showed that lower prestenting (<13.0 g/dl) and preoperative (<11.5 g/dl) hemoglobin levels were independent predictive factors for postoperative complications (odds ratio [OR]: 4.15; 95% confidence interval [CI]: 1.07–18.90; p = 0.040; and OR: 4.93; 95% CI: 1.35–20.28; p = 0.016). A stenotic‐section length of 5.0 cm or greater was predictive of severe complications (OR: 25.67; 95% CI: 1.95–1185.00; p = 0.011).

Conclusions

Our data suggest that lower hemoglobin levels before stenting and a longer length of the stenotic section of bowel might predict postoperative complications in patients with CRC undergoing BTS for obstruction.
Loss of STING expression is prognostic in non–small cell lung cancer
Authors: Lohinai Zoltan , Dora David , Caldwell Charles , Rivard Christopher J. , Suda Kenichi , Yu Hui , Rivalland Gareth , Ellison Kim , Rozeboom Leslie , Dziadziuszko Rafal , Mitchell Paul , John Thomas , Millan Inigo S. , Ren Shengxiang , Hirsch Fred R.
Published: January 2022

Background

Stimulator of interferon (IFN) genes (STING) is a protein that promotes type I IFN production essential for T‐cell activation. In this study, we aim to characterize STING expression comprehensively using The Cancer Genome Atlas (TCGA) database, cell lines, and patient tumor samples stained with immunohistochemistry.

Methods

Two cohorts were evaluated comprising 721 non–small cell lung cancer (NSCLC) patients and 55 NSCLC cell lines for STING and cyclic GMP‐AMP synthase (cGAS) expression using immunohistochemistry. Moreover, an independent cohort of n = 499 patients from the TCGA database was analyzed. Methylation was evaluated on STING and cGAS in five STING‐negative NSCLC cell lines.

Results

STING RNA expression positively correlates with T cell function and development genes, negatively correlates with cell proliferation and associated with increased survival (5‐year‐overall survival [OS] 47.3% vs. 38.8%, p = 0.033). STING protein expression is significantly higher in adenocarcinoma (AC) and is lost with increasing stages of AC. STING‐positivity is significantly higher in mutant EGFR and KRAS tumors. STING‐positive NSCLC patients identified with immunohistochemistry (H‐score > 50) have increased survival (median OS: 58 vs. 35 months, p = 0.02). Treatment of STING‐negative cell lines with a demethylating agent restores STING expression.

Conclusions

STING is ubiquitously expressed in NSCLC and associated with T cell function genes, AC histology, EGFR, and KRAS mutations and improved overall survival.
Hierarchical Bayesian integrated model for estimating migratory bird harvest in Canada
Authors: Smith Adam C. , Villeneuve Thomas , Gendron Michel
Published: January 2022

The Canadian Wildlife Service (CWS) requires reliable estimates of the harvest of migratory game birds, including waterfowl, to effectively manage populations of these hunted species. The National Harvest Survey is an annual survey of hunters who purchase Canada's mandatory migratory game bird hunting permit, integrating information from a survey of hunting activity with information from a separate survey of species composition in the harvest. We used these survey data to estimate the number of birds harvested for each species and hunting activity metrics (e.g., number of active hunters, days spent hunting). The analytical methods used to generate these estimates have not changed since the survey was first designed in the early 1970s. We describe a new hierarchical Bayesian integrated model, which replaces the series of ratio estimators that comprised the old model. We are using this new model to generate estimates for migratory bird harvests as of the 2019–2020 hunting season, and to generate updated estimates for all earlier years. The hierarchical Bayesian model uses over‐dispersed Poisson distributions to model mean hunter activity and harvest (zero‐inflated Poisson and zero‐truncated Poisson, respectively). It also includes multinomial distributions to model some key components (e.g., variation in harvest across periods of the hunting season, the species composition of the harvest within each of those periods, the age and sex composition in the harvests of a given species). We estimated the parameters of the Poisson and the multinomial distributions for each year as random effects using first‐difference time‐series. This time‐series component allows the model to share information across years and reduces the sensitivity of the estimates to annual sampling noise. The new model estimates are generally very similar to those from the old model, particularly for the species that occur most commonly in the harvest, so the results do not suggest any major changes to harvest management decisions and regulations. Estimates for all species from the new model are more precise and less susceptible to annual sampling error, particularly for species that occur less commonly in the harvest (e.g., sea ducks, other species of conservation concern). This new model, with its hierarchical Bayesian framework, will also facilitate future improvements and elaborations, allowing the incorporation of prior information from the rich literature and knowledge in game bird management and biology.
b value and first‐order motion moment optimized data acquisition for repeatable quantitative intravoxel incoherent motion DWI
Authors: Simchick Gregory , Geng Ruiqi , Zhang Yuxin , Hernando Diego
Published: January 2022

Purpose

To design a b value and first‐order motion moment (M1) optimized data acquisition for repeatable intravoxel incoherent motion (IVIM) quantification in the liver.

Methods

Cramer‐Rao lower bound optimization was performed to determine optimal monopolar and optimal 2D samplings of the b‐M1 space based on noise performance. Monte Carlo simulations were used to evaluate the bias and variability in estimates obtained using the proposed optimal samplings and conventional monopolar sampling. Diffusion MRI of the liver was performed in 10 volunteers using 3 IVIM acquisitions: conventional monopolar, optimized monopolar, and b‐M1‐optimized gradient waveforms (designed based on the optimal 2D sampling). IVIM parameter maps of diffusion coefficient, perfusion fraction, and blood velocity SD were obtained using nonlinear least squares fitting. Noise performance (SDs), stability (outlier percentage), and test–retest or scan–rescan repeatability (intraclass correlation coefficients) were evaluated and compared across acquisitions.

Results

Cramer‐Rao lower bound and Monte Carlo simulations demonstrated improved noise performance of the optimal 2D sampling in comparison to monopolar samplings. Evaluating the designed b‐M1‐optimized waveforms in healthy volunteers, significant decreases (p < 0.05) in the SDs and outlier percentages were observed for measurements of diffusion coefficient, perfusion fraction, and blood velocity SD in comparison to measurements obtained using monopolar samplings. Good‐to‐excellent repeatability (intraclass correlation coefficients ≥ 0.77) was observed for all 3 parameters in both the right and left liver lobes using the b‐M1‐optimized waveforms.

Conclusions

2D b‐M1‐optimized data acquisition enables repeatable IVIM quantification with improved noise performance. 2D acquisitions may advance the establishment of IVIM quantitative biomarkers for liver diseases.
Enhancement of Chiroptical Responses of trans‐Bis[(β‐iminomethyl)naphthoxy]platinum(II) Complexes with Distorted Square Planar Coordination Geometry
Authors: Ikeshita Masahiro , Furukawa Sho , Ishikawa Takahiro , Matsudaira Kana , Imai Yoshitane , Tsuno Takashi
Published: January 2022

The relationship between the coordination geometry and photophysical properties of trans‐bis[(β‐iminomethyl)naphthoxy]platinum(II) was investigated both experimentally and theoretically. A series of platinum(II) complexes with differently substituted iminomethyl groups were synthesized, and their photophysical properties were examined in solution, in the crystalline, and in the PMMA film‐dispersed state, respectively (PMMA=poly(methyl methacrylate)). These complexes showed structure‐dependent emission spectra, in which the color of the luminescence in the crystalline state varied over a range of about 40 nm depending on the specific bowl‐shaped molecular structure. The chiral complexes with (R,R)‐ and (S,S)‐configurations were found to have structure‐dependent chiroptical properties both in solution and the PMMA film‐dispersed state such that the intensity of circular dichroism (CD) and circularly polarized luminescence (CPL) were enhanced with bulky cyclic substituents at the nitrogen atoms. A theoretical study using density functional theory (DFT) and time‐dependent (TD)‐DFT calculations revealed that the enhancement of chiroptical responses is due to the amplification of the magnetic dipole moment caused by the distortion of the square planar geometry.
Effect of ammonia catalyst on the morphological structures of sol–gel‐derived bioactive glass 58S for dental application
Authors: Lin Galvin Sim Siang , Zabidi Nurul Farhana , Lai Josephine Chang Hui , Noorani Tahir Yusuf
Published: January 2022

Aim

To determine the effect of ammonia on the surface morphology and chemical properties of sol–gel‐derived bioactive glass 58S powders for dental application.

Materials and Methods

Bioactive glass (BG) 58S powder was synthesized using a sol–gel method. Hydrochloric acid solution was mixed with ethanol, distilled water, and tetraethyl orthosilicate for 30 min, followed by the addition of triethyl phosphate and calcium nitrate tetrahydrate. The mixture was stirred until the particles were completely dissolved. Three different groups were prepared: BG‐1 (no ammonia added), BG‐2 (3 ml of ammonia added), and BG‐3 (5 ml of ammonia added). The gel was then aged and calcined. The solidified gel was crushed until the powder passed through a 200‐μm sieve. Subsequently, the surface morphology was evaluated using a scanning electron microscopy, whereas the chemical composition was assessed using a Fourier transform infrared spectroscopy (FTIR).

Results

BG‐2 and BG‐3 exhibited small‐sized cluster grains and a more porous micro‐ or nano‐structures. The crystallinity of the BG powder and its surface porosity increased with increased ammonia. The average microparticle sizes of the BG‐1, BG‐2, and BG‐3 were 196 ± 31, 45 ± 21, and 20 ± 9 μm, respectively, with nano‐grains in BG‐2 and BG‐3 showed strong tendency of agglomeration. FTIR verified the existence of a silica network‐based glass, with the Si–O–Si functional group visible in the spectrum of all groups.

Conclusion

The addition of ammonia as catalyst during the hydrolysis process resulted in small glassy grains and more porous surfaces of BG 58S, which is anticipated to promote greater bioactivity.
Predicting satisfaction with outcome and follow‐up care 5 years after bariatric surgery: A prospective evaluation
Authors: Lundin Kvalem Ingela , Gabrielsen Louise , Eribe Inger , Kristinsson Jon A. , Mala Tom
Published: January 2022

Objective

Patient satisfaction is viewed as essential for a successful outcome of bariatric surgery. Few studies have explored long‐term satisfaction prospectively. This study aimed to examine pre‐ and post‐surgery predictors for satisfaction with follow‐up care, and change in outcome satisfaction from one to 5 years after bariatric surgery.

Methods

A sample of 210 participants was recruited from a single treatment center. Self‐reported and medical record data regarding mental and somatic health, body image, follow‐up attendance, and weight loss were obtained before, 1 year, and 5 years after surgery.

Results

Over 90% of the participants were satisfied with the results and treatment 1 year after surgery, while 69% had their outcome expectations fulfilled and 62% were satisfied with the follow‐up 5 years after surgery. A shift from initial satisfaction to unfulfillment of expectations was predicted by baseline body dissatisfaction, greater percentage of weight regain after initial weight loss, and more discomfort from somatic symptoms 5 years after surgery. In addition to symptom discomfort, worry about surgery predicted satisfaction with follow‐up care.

Conclusion

At 5 years, one‐fifth of those initially satisfied reported that bariatric surgery had failed to meet their expectations. This suggests that outcome expectations related to weight loss, somatic symptoms, and body image need to be addressed both before and after bariatric surgery.
Effect of expanded graphite surface modification on phase change materials nanocomposites thermal protection efficiency
Authors: Abdeali Golnoosh , Mazaheri Kimia , Ahmadi Leila Sadat , Bahramian Ahmad Reza
Published: January 2022

In order to investigate phase change materials (PCMs) thermal energy storage capacity as well as shape stability, PCM nanocomposites were fabricated by employing modified expanded graphite (EG) as a conductive filler and polyethylene glycol (PEG) PCM. To improve PCM composite shape stability, EG surface has been modified by utilizing Toluene 2 and 4 diisocyanate (TDI), ethylene glycol and PEG 600, respectively. Findings have illustrated that for PEG PCM/modified EG nanocomposites, shape stability was achieved at 5 wt.% of modified EG filler with less than 10% of melt leakage for all prepared samples as a consequence of surface adsorption capacity increment as well as adequate compatibility. Furthermore, phase change efficiency was calculated as 98% and in addition, thermal diffusion at PCM melting temperature range was negligible and approximately equal to zero. To conclude, it could be declared that, fabricated phase change material composite had desirable characteristics along with adequate shape stability for thermal energy storage applications.
Evaluation of anti‐factor Xa concentrations using a body mass index‐based enoxaparin dosing protocol for venous thromboembolism prophylaxis in trauma patients
Authors: O’Keefe Mary M. , Carver Thomas W. , Herrmann David J. , Prom Alyson , Hubbard Sara , Rein Lisa E. , Peppard William J.
Published: January 2022

Objective

The aim of this study was to evaluate the effectiveness of a body mass index (BMI)‐based enoxaparin prophylaxis dosing protocol at achieving target anti‐factor Xa (anti‐Xa) concentrations in the trauma population.

Methods

This retrospective chart review evaluated anti‐Xa concentrations in adult trauma patients who received prophylactic enoxaparin over a three‐month period. The primary outcome was the percentage of patients that achieved target anti‐Xa concentrations after ≥3 doses of enoxaparin. Secondary outcomes included correlations of anti‐Xa concentrations with enoxaparin dose per BMI, total body weight (TBW), and estimated blood volume (EBV). The prevalence of clinically relevant bleeding and venous thromboembolism was also recorded. Multivariable logistic regression was used to identify associated variables for target anti‐Xa concentration attainment.

Results

Ninety‐nine consecutive patients were included in the study. Included patients were predominately male (69.7%) and Black (50.5%) with a mean age of 44.1 years. Target anti‐Xa concentrations were achieved in 62.6% of patients. Anti‐Xa concentrations were moderately correlated with enoxaparin dose per EBV (ρ = 0.57), followed by dose per TBW (ρ = 0.46), and dose per BMI (ρ = 0.20). Multivariable logistic regression demonstrated that categorization of enoxaparin dose per EBV and per TBW were the only statistically significant predictors of reaching target anti‐Xa concentrations (p = <0.001).

Conclusions

In adult trauma patients, the rate of achieving target anti‐Xa concentrations remains suboptimal and provides room for further improvement. Enoxaparin dose per EBV was more closely correlated with anti‐Xa concentrations when compared to TBW and BMI. Dosing per EBV and TBW was the only variables associated with reaching target anti‐Xa concentrations within the study. Further investigation is warranted to elucidate optimal EBV‐ and TBW‐based dosing regimens.
Relationship between lung function and exhaled volatile organic compounds in healthy infants
Authors: Sola‐Martínez Rosa A. , Sanchez‐Solis Manuel , Lozano‐Terol Gema , Gallego‐Jara Julia , García‐Marcos Luis , Cánovas Díaz Manuel , de Diego Puente Teresa ,   The NELA Study Group
Published: January 2022

Objective

The aim of this study is to assess, for the first time, the relationship between the volatilome and lung function in healthy infants, which may be of help for the early detection of certain respiratory diseases. Lung function tests are crucial in chronic respiratory diseases diagnosis. Moreover, volatile organic compounds (VOCs) analysis in exhaled breath is a noninvasive technique that enables the monitorization of oxidative stress, typical of some forms of airway inflammation.

Methods

Lung function was studied in 50 healthy infants of 3–8 months of age and the following parameters were obtained: forced vital capacity (FVC), forced expiratory volume at 0.5 s (FEV0.5), forced expiratory flow at 75% of FVC (FEF75), forced expiratory flow at 25%–75% of FVC (FEF25–75), and FEV0.5/FVC. Lung function was measured according to the raised volume rapid thoracoabdominal compression technique. In addition, a targeted analysis of six endogenous VOCs (acetone, isoprene, decane, undecane, tetradecane, and pentadecane) in the exhaled breath of the children was carried out by means of thermal desorption coupled gas chromatography‐single quadrupole mass spectrometry system.

Results

A negatively significant relationship has been observed between levels of acetone, tetradecane, and pentadecane in exhaled breath and several of the lung function parameters. Levels of acetone (feature m/z = 58) were significantly negatively associated with FVC and FVE0.5, levels of tetradecane (feature m/z = 71) with FEV0.5, and levels of pentadecane (feature m/z = 71) with FEV0.5 and FEF25–75.

Conclusion

The findings of this study highlight a significant association between VOCs related to oxidative stress and lung function in healthy infants.
Homotopy Transfer and Effective Field Theory I: Tree‐level
Authors: Arvanitakis Alex S. , Hohm Olaf , Hull Chris , Lekeu Victor
Published: January 2022

We use the dictionary between general field theories and strongly homotopy algebras to provide an algebraic formulation of the procedure of integrating out of degrees of freedom in terms of homotopy transfer. This includes more general effective theories in which some massive modes are kept while other modes of a comparable mass scale are integrated out, as first explored by Sen in the context of closed string field theory. We treat ‐algebras both in terms of a nilpotent coderivation and, on the dual space, in terms of a nilpotent derivation (corresponding to the BRST charge of the field theory) and provide explicit formulas for homotopy transfer. These are then shown to govern the integrating out of degrees of freedom at tree level, while the generalization to loop level will be explored in a sequel to this paper.
Modified female mid‐urethral sling for the treatment of incontinence after prostate treatment: One‐center experience
Authors: Mao Qiqi , Lin Yiwei , Xia Dan , Wang Shuo , Jiang Hai
Published: January 2022

Background

The male sling has emerged as a minimally invasive option for incontinence after prostate treatment (IPT) in recent years, but it has not yet been introduced into China. This study retrospectively evaluated the clinical outcomes of the modified female mid‐urethral sling in the treatment of IPT and explored potential preoperative factors to better predict surgical outcomes.

Methods

From May 2014 to January 2021, a total of 70 patients with IPT who underwent transobturator male sling procedure using the modified female mid‐urethral sling were retrospectively reviewed. All surgeries were performed by a single surgeon. Functional outcomes were evaluated by daily pad usage, and the severity of incontinence was classified as mild (≤2 pads), moderate (3−4 pads), or severe (≥5 pads). Success was defined as no pad usage or 1 pad for safety (cure), or a reduction in daily pad use by >50% (improved). Patients were followed up at 3, 6 months, and yearly thereafter.

Results

At a final follow‐up of 6−80 months, 35 (50.0%) patients were cured, 12 (17.1%) were improved, and 23 (32.9%) were still incontinent. There was a slight trend of declining continence over time, and the majority of patients remained improved. During follow‐up, 25 patients had perineal or scrotal pain, five patients had voiding difficulty and two had de novo urgency, one developed infection and underwent sling explantation. Early urinary retention was the only significant factor linked to better surgical outcomes.

Conclusion

The modified female mid‐urethral sling represents a viable option for the treatment of IPT. Improved efficacy is seen in patients with a history of early postoperative urinary retention.
Doublon Production in Correlated Materials by Multiple Ion Impacts
Authors: Borkowski Lotte , Schlünzen Niclas , Joost Jan-Philip , Reiser Franziska , Bonitz Michael
Published: January 2022

Recently, it was demonstrated that ions impacting a correlated finite graphene‐type honeycomb cluster can excite strong nonequilibrium states. In particular, this can lead to an enhanced population of bound pairs of electrons with opposite spin—doublons—where the doublon number can be increased further via multiple ion impacts. These predictions were made based on nonequilibrium Green functions (NEGF) simulations allowing for a time‐dependent non‐perturbative study of the energy loss of charged particles penetrating a strongly correlated system. Herein, these simulations are extended to larger clusters and longer simulation times, utilizing the recently developed G1–G2 scheme, which allows for a dramatic speedup of NEGF simulations. Furthermore, the dependence of the energy and doublon number on the time interval between ion impacts and on the impact point is investigated.
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study
Authors: Zhao Yuming , King‐Poole Cody Marcus
Published: January 2022

The noncovalent interactions between a redox‐active molecule, phenyl‐substituted 1,4‐dithiafulvene (Ph‐DTF), and ten commonly encountered nitroaromatic compounds (NACs) were systematically investigated by means of density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. Our modeling studies examined their 1:1 complexes in terms of equilibrium geometries, frontier molecular orbitals (FMOs), nature of noncovalent forces, intermolecular charge transfer (ICT), and interaction energies at the ωB97XD/6‐31+G(d,p) level of theory. Vertical electronic transition properties were investigated through time‐dependent density functional theory (TD‐DFT) calculations, and energy decomposition analysis was conducted according to the symmetry‐adapted perturbation theory (SAPT). The computational results indicate that Ph‐DTF can form thermodynamically stable 1:1 complexes with trinitro‐substituted benzenes (e.g., 2,4,6‐trinitrotoluene and picric acid), but its interactions with mono‐ and dinitrobenzenes do not exhibit such stability. The selective binding properties are further corroborated by AIMD simulations. Overall, this computational work establishes a comprehensive understanding of the nature of noncovalent interactions of Ph‐DTF with various NACs, and the results can be used as theoretical guidance for the rational design of selective receptors and/or chemosensors for certain NACs that are of great concern in current industrial applications and environmental control.
Sensitivity to missing not at random dropout in clinical trials: Use and interpretation of the trimmed means estimator
Authors: Hazewinkel Audinga‐Dea , Bowden Jack , Wade Kaitlin H. , Palmer Tom , Wiles Nicola J. , Tilling Kate
Published: January 2022

Outcome values in randomized controlled trials (RCTs) may be missing not at random (MNAR), if patients with extreme outcome values are more likely to drop out (eg, due to perceived ineffectiveness of treatment, or adverse effects). In such scenarios, estimates from complete case analysis (CCA) and multiple imputation (MI) will be biased. We investigate the use of the trimmed means (TM) estimator for the case of univariable missingness in one continuous outcome. The TM estimator operates by setting missing values to the most extreme value, and then “trimming” away equal fractions of both groups, estimating the treatment effect using the remaining data. The TM estimator relies on two assumptions, which we term the “strong MNAR” and “location shift” assumptions. We derive formulae for the TM estimator bias resulting from the violation of these assumptions for normally distributed outcomes. We propose an adjusted TM estimator, which relaxes the location shift assumption and detail how our bias formulae can be used to establish the direction of bias of CCA and TM estimates, to inform sensitivity analyses. The TM approach is illustrated in a sensitivity analysis of the CoBalT RCT of cognitive behavioral therapy (CBT) in 469 individuals with 46 months follow‐up. Results were consistent with a beneficial CBT treatment effect, with MI estimates closer to the null and TM estimates further from the null than the CCA estimate. We propose using the TM estimator as a sensitivity analysis for data where extreme outcome value dropout is plausible.
Spin Selectivity of Chiral Mesostructured Iron Oxides with Different Magnetisms
Authors: Bai Te , Ai Jing , Duan Yingying , Han Lu , Che Shunai
Published: January 2022

Spin selectivity physically depends on either magnetic materials with strong internal magnetic fields or symmetry‐breaking materials with large spin–orbit coupling (SOC). However, the spin selectivity of symmetry‐breaking magnetic materials is not understood. Herein, the spin selectivity of iron oxides with different magnetisms arising from varying spin alignment is investigated. Chiral mesostructured films of Fe3O4 (CMFFs), γ‐Fe2O3 (CMγFs), and α‐Fe2O3 (CMαFs), which share the same mesostructure, are prepared by a controllable calcination process of chiral mesostructured FeOOH films (CMOFs) grown on the substrate via an amino acid‐induced hydrothermal route. CMFFs and CMγFs with ferrimagnetism exhibit magnetic field‐dependent and simultaneously chirality‐independent magnetic circular dichroism (MCD) signals, while CMαFs with antiferromagnetism exhibit chirality‐dependent, magnetic field‐independent MCD signals. It is speculated that the competitive effect between the spin alignment‐induced and chirality‐induced effective magnetic fields determines the energy splitting of opposite spins in the materials with different magnetisms.