bluuebunny/crossref_metadata_2025 huggingface dataset:
Epitope Fine Mapping by Mass Spectrometry: Investigations of Immune Complexes Consisting of Monoclonal Anti‐HpTGEKP Antibody and Zinc Finger Protein Linker Phospho‐Hexapeptides
Authors: Scherf Maximilian , Danquah Bright D. , Koy Cornelia , Lorenz Peter , Steinbeck Felix , Neamtu Andrei , Thiesen Hans‐Jürgen , Glocker Michael O.
Published: August 2022

Accurate formation of antibody‐antigen complexes has been relied on in both, multitudes of scientific projects and ample therapeutic and diagnostic applications. Mass spectrometrically determined dissociation behavior of immune complexes with the anti‐HpTGEKP antibody revealed that the ten most frequently occurring phospho‐hexapeptide linker sequences from C2H2 zinc finger proteins could be divided into two classes: orthodox binders, where strong noncovalent interactions developed as anticipated, and unorthodox binders with deviating structures and weaker binding. Phosphorylation of threonine was compulsory for antibody binding in an orthodox manner. Gas phase dissociation energy determinations of seven C2H2 zinc finger protein linker phospho‐hexapeptides with orthodox binding properties revealed a bipolar binding motif of the antibody paratope. Epitope peptides, which in addition to the negatively charged phospho‐threonine residue were C‐terminally flanked by positively charged residues provided stronger binding, i. e. dissociation was endothermic, than peptides with acidic amino acid residues at these positions, for which dissociation was exothermic.
Proteophenes – Amino Acid Functionalized Thiophene‐based Fluorescent Ligands for Visualization of Protein Deposits in Tissue Sections with Alzheimer's Disease Pathology
Authors: Björk Linnea , Bäck Marcus , Lantz Linda , Ghetti Bernardino , Vidal Ruben , Klingstedt Therése , Nilsson K. Peter R.
Published: August 2022

Protein deposits composed of specific proteins or peptides are associated with several neurodegenerative diseases and fluorescent ligands able to detect these pathological hallmarks are vital. Here, we report the synthesis of a class of thiophene‐based ligands, denoted proteophenes, with different amino acid side‐chain functionalities along the conjugated backbone, which display selectivity towards specific disease‐associated protein aggregates in tissue sections with Alzheimer's disease (AD) pathology. The selectivity of the ligands towards AD associated pathological hallmarks, such as aggregates of the amyloid‐β (Aβ) peptide or tau filamentous inclusions, was highly dependent on the chemical nature of the amino acid functionality, as well as on the location of the functionality along the pentameric thiophene backbone. Finally, the concept of synthesizing donor‐acceptor‐donor proteophenes with distinct photophysical properties was shown. Our findings provide the structural and functional basis for the development of new thiophene‐based ligands that can be utilized for optical assignment of different aggregated proteinaceous species in tissue sections.
Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform
Authors: Green James A. , Gómez Sandra , Worth Graham , Santoro Fabrizio , Improta Roberto
Published: August 2022

We study the ultrafast photoactivated dynamics of the hydrogen bonded dimer Guanine‐Cytosine in chloroform solution, focusing on the population of the Guanine→Cytosine charge transfer state (GC‐CT), an important elementary process for the photophysics and photochemistry of nucleic acids. We integrate a quantum dynamics propagation scheme, based on a linear vibronic model parameterized through time dependent density functional theory calculations, with four different solvation models, either implicit or explicit. On average, after 50 fs, 30∼40 % of the bright excited state population has been transferred to GC‐CT. This process is thus fast and effective, especially when transferring from the Guanine bright excited states, in line with the available experimental studies. Independent of the adopted solvation model, the population of GC‐CT is however disfavoured in solution with respect to the gas phase. We show that dynamical solvation effects are responsible for this puzzling result and assess the different chemical‐physical effects modulating the population of CT states on the ultrafast time‐scale. We also propose some simple analyses to predict how solvent can affect the population transfer between bright and CT states, showing that the effect of the solute/solvent electrostatic interactions on the energy of the CT state can provide a rather reliable indication of its possible population.
Controlling the Nature of Photoluminescence of Emissive Metal Nanoclusters
Authors: Li Hao , Kang Xi , Zhu Manzhou
Published: August 2022

Photoluminescence (PL) serves as one of the most attractive chemical‐physical properties of metal nanoclusters. However, the control over the PL nature of metal nanoclusters as fluorescence or phosphorescence remains challenging. Basically, the PL nature control concerns the transition regulation of excited electrons in nanoclusters from their excited state to the ground state. Up to the present, some cases have been reported on adjusting the PL nature of emissive nanoclusters via different means, including the composition regulation, the isomerization, the aggregation, and the temperature variation. At the same time, theoretical calculations have been performed to thoroughly understand the PL nature transformation of these emissive nanoclusters in terms of their electronic structures and transition pathways. This Concept highlights and reviews the recent progress in controlling the PL nature of emissive nanoclusters as fluorescence or phosphorescence, which hopefully paves the way for fabricating novel nanoclusters or cluster‐based nanomaterials with customized PL properties.
Diagnosis of Langerhans cell histiocytosis on cytological examination of cerebrospinal fluid: Report of the first case
Authors: Tommasino Francesco , Cardamone Chiara , Tortora Vincenzo , Sabbatino Francesco , Di Sarno Chiara , Caputo Alessandro
Published: August 2022

Langerhans cell histiocytosis (LCH) is a disease of unknown etiology characterized by a proliferation of histiocytic cells resembling dendritic Langerhans cells.LCHcan be unifocal or multifocal, with one‐ or many‐organ involvement. The serous fluids are rarely involved. Cytological diagnosis ofLCHis possible and relies on recognition of the typical cytomorphological features and subsequent immunocytochemical confirmation. Given the possibility of multisystem involvement, after diagnosingLCHit is necessary to carry out staging exams such as a bone survey, abdominal ultrasound, complete blood count, screening for diabetes insipidus and pulmonary function tests. We present the first case ofLCHwhere the diagnosis was reached on cytological material from the cerebrospinal fluid. To the best of our knowledge, this is the first such case reported in the international literature to date. The morphological and immunocytochemical characteristics of our case are described, and the relevant literature is reviewed
Population genetic diversity and structure of Rhinogobius candidianus (Gobiidae) in Taiwan: Translocation and release
Authors: Kang Bin , Hsu Kui‐Ching , Wu Jui‐Hsien , Chiu Yuh‐Wen , Lin Hung‐Du , Ju Yu‐Min
Published: August 2022

Rhinogobius candidianus is a freshwater goby distributed in north, northwest, west, and south Taiwan, but this species has been introduced to east Taiwan and became dominant. To investigate its native population genetic diversity and structure and evaluate the sources and diversity of translocated populations, the mitochondrial DNA control region and cytochrome b gene (1981 bp) from 220 specimens were analyzed. These results indicated that (1) the east populations originated from two sources in west Taiwan; (2) translocated populations exist in east Taiwan and south Taiwan; (3) many populations have likely been moved secondarily by human intervention; (4) the effective size of the populations had declined greatly; (5) within the native populations, the ancestral populations colonized Taiwan during the land bridge phase in the Pleistocene through north Taiwan; (6) the landform changes in Taiwan shaped the population structure; and (7) the landforms of the coastline during glaciation also shaped the native range. The low‐level genetic diversity, high population differentiation, and population decline greatly suggest the need for resource management and conservation interventions. Four clades (α–δ) should be managed as four distinct evolutionarily significant units, while the translocated populations should be managed as separate management units. Moreover, the translocated populations in east Taiwan should be evaluated and monitored carefully.
The Cation‐π Interactions in a Potassium Alkylideneborane Complex
Authors: Cui Ping , Gao Hao , Wang Yu , Tung Chen‐Ho , Kong Lingbing
Published: August 2022

The complexation of dibromo‐fluorenylborane (FluH‐BBr2) with bulky bis(2,6‐diisopropylphenyl)imidazol‐2‐ylidene (IPr) afforded N‐heterocyclic carbene (NHC) borane adduct 1, which could be subsequently dehydrobrominated by smaller 1,3‐diisopropyl‐4,5‐dimethylimidazol‐2‐ylidene (IPr2Me2) to give the alkylideneborane‐NHC complex 2. Species 2 readily binds with potassium ion to form a potassium alkylideneborane complex 3 through exclusive cation‐π interactions.
Main Group Catalysis
Authors: Inoue Shigeyoshi , Melen Rebecca L. , Harder Sjoerd
Published: August 2022

Main group compounds have drawn much attention due to their potential applications in bond activation and catalysis. The development in the field of main group catalysis has deepened our understanding both experimentally and theoretically, allowing rational design of main group compounds to fine‐tune their reactivity and related catalytic applications. With diverse ongoing research in this area, new classes of more environmentally friendly, cheap, and abundant main group catalysts are being discovered to serve as transition metal mimics. The Guest Editors briefly introduce the field of main group catalysis and the research in this collection.
Hippocampal fear engrams modulate ethanol‐induced maladaptive contextual generalization in mice
Authors: Cincotta Christine , Ruesch Evan , Senne Ryan , Ramirez Steve
Published: August 2022

The compounding symptomatology of alcohol use disorder (AUD) and co‐occurring mental health disorders gives rise to interactions of maladaptive neurobiological processes, the etiology of which are elusive. Here, we devised an optogenetic strategy aimed at rescuing maladaptive fear processing in male c57BL/6 mice that underwent a chronic ethanol administration and forced abstinence paradigm. In the first experiment, we confirmed that fear acquisition and maladaptive contextual generalization was potentiated in ethanol‐exposed mice during fear conditioning and exposure to a novel environment, respectively. In the second experiment, using an activity‐dependent tet‐tag system, we labeled the neural ensemble selectively activated by contextual fear conditioning in the dorsal hippocampus with an inhibitory opsin to attenuate behavioral dysfunctions resulting from ethanol exposure. We found that acute optogenetic perturbations during exposure to a novel environment suppressed maladaptive generalization in ethanol‐exposed mice. These results provide further evidence for a crucial link between ethanol exposure and impaired fear memory processing by providing cellular and behavioral insights into the neural circuitry underlying AUD and maladaptive fear processing.
Vegetation effects on soil pore structure and hydraulic properties in volcanic ash soils of the high Andes
Authors: Páez‐Bimos Sebastián , Villacís Marcos , Morales Oscar , Calispa Marlon , Molina Armando , Salgado Silvia , de Bievre Bert , Delmelle Pierre , Muñoz Teresa , Vanacker Veerle
Published: August 2022

Soil hydraulic properties control the provision of hydrological services. Vegetation and topography influence these properties by altering soil structure and porosity. The underlying mechanisms are not yet fully understood for the high Andean region. In this study, we examined how vegetation and topographic attributes are related to soil hydraulic properties and soil pore structure in young volcanic ash soils, and further correlated them to soil texture, organic carbon, and root characteristics to explain these relationships. In a 0.7 km2 study site located in the Andean páramo of northern Ecuador, we measured soil water retention, saturated hydraulic conductivity, bulk density (BD), and pore size distribution parameters on eight soil profiles with contrasting vegetation types (cushion‐forming plants vs. tussock grasses) and topographic positions (summit vs. hillslope). We observed significant differences in soil hydraulic properties and soil pore structure in the uppermost horizons by vegetation type, whereas topography had a minor effect. In the A horizons, we found higher water retention at saturation and field capacity (10%–14%), higher total available water (8%–15%), and higher saturated hydraulic conductivity (4–12 times) under cushion‐forming plants compared to tussock grasses. The elevated values under cushion plants were attributed to the presence of larger pores, lower soil BD, and higher soil organic carbon content as a result of coarser root systems. Total available water was generally high (0.34–0.40 cm3 cm−3), and locally not associated with any soil property. The higher water retention in soils under cushion vegetation can enhance soil water storage for plants and the regulation of water flows during prolonged rainfall events. The saturated hydraulic conductivity of the surface horizons is high compared to rainfall intensities resulting in high infiltration capacity; whilst its decline with depth reveals the potential for generation of subsurface stormflow, especially below cushion‐forming plants. Our findings highlight that soil hydraulic properties differ among vegetation types, and show the significance of vegetation types for soil hydrology.
Examining maternal morbidity across a spectrum of delivery locations: An analysis of the Global Network's Maternal and Neonatal Health Registry
Authors: Oberlin Austin , Wallace Jacqueline , Moore Janet L. , Saleem Sarah , Lokangaka Adrien , Tshefu Antoinette , Bauserman Melissa , Figueroa Lester , Krebs Nancy F. , Esamai Fabian , Liechty Edward , Bucher Sheri , Patel Archana B. , Hibberd Patricia L. , Chomba Elwyn , Carlo Waldemar A. , Goudar Shivaprasad , Derman Richard J. , Koso‐Thomas Marion , McClure Elizabeth M. , Goldenberg Robert L.
Published: August 2022

Objective

To better understand maternal morbidity, using quality data from low‐ and middle‐income countries (LMICs), including out‐of‐hospital deliveries. Additionally, to compare to the WHO estimate that maternal morbidity occurs in 15% of pregnancies, which is based largely on hospital‐level data.

Methods

The Global Network for Women's and Children's Health Research Maternal Newborn Health Registry collected data on all pregnancies from seven sites in six LMICs between 2015 and 2020. Rates of maternal mortality and morbidity and the differences in morbidity across delivery location and birth attendant type were evaluated.

Results

Among the 280 584 deliveries included in the present analysis, the overall maternal mortality ratio was 138 per 100 000, while 11.7% of women experienced at least one morbidity. Rates of morbidity were generally higher for deliveries occurring within hospitals (19.8%) and by physicians (23.6%). The lowest rates of morbidity were noted among women delivering in non‐hospital healthcare facilities (5.6%) or with non‐physician clinicians (e.g. nurses, midwives [5.4%]).

Conclusion

The present study shows important differences in reported maternal morbidity across delivery sites, with a trend towards lower morbidity in non‐hospital healthcare facilities and among non‐physician clinicians.
The invalidity of intermolecular proton transfer triggered twisted intramolecular charge transfer in excited state for 2‐(4′‐diethylamino‐2′‐hydroxyphenyl)‐1H‐imidazo‐[4,5‐b]pyridine
Authors: Yang Qian , Peng Ya‐Jing , Liu Yu‐Hui
Published: August 2022

The excited‐state dynamics of the excited‐state proton transfer and intramolecular twisted charge transfer (TICT) reactions of a molecular photoswitch 2‐(4′‐diethylamino‐2′‐hydroxyphenyl)‐1H‐imidazo‐[4,5‐b]pyridine (DHP) in aprotic and alcoholic solvents have been theoretically investigated by using time‐dependent density functional theory. The excited‐state intramolecular proton transfer (ESIPT) reaction of DHP proceeding upon excitation in all the solvents has been confirmed, and the dual emission has been assigned to the enol and keto forms of DHP. However, for methanol and ethanol solvents within strong hydrogen‐bonded capacity, the intermolecular hydrogen bonds between DHP and methanol/ethanol would promote an excited‐state double proton transfer (ESDPT) along the hydrogen‐bonded bridge. Importantly, the previous proposed ESDPT‐triggered TICT mechanism of DHP in methanol and ethanol was not supported by our calculations. The twist motion would increase the total energy of the system for both the products of ESIPT and ESDPT. According to the calculations of the transition states, the ESDPT reaction occurs much easier in keto form generated by ESIPT. Therefore, a sequential ESIPT and ESDPT mechanism of DHP in methanol and ethanol has been reasonably proposed.
Sodium‐glucose co‐transporter 2 inhibitors and hematopoiesis
Authors: Yaribeygi Habib , Maleki Mina , Nasimi Fatemeh , Butler Alexandra E. , Jamialahmadi Tannaz , Sahebkar Amirhossein
Published: August 2022

Many patients with diabetes mellitus, especially those with chronic kidney disorders, have some degree of anemia due to a spectrum of causes and underlying pathophysiologic pathways. As such, enhancement in erythropoiesis is important in these patients. Sodium‐glucose cotransporter 2 inhibitors (SGLT2i) are a relatively new class of antidiabetic drugs with confirmed protective effects in kidney and cardiovascular tissues. Recent evidence suggests that these drugs may provide additional benefits in enhancing hematopoietic processes in diabetic patients. Though the exact mediating pathways have not been fully elucidated, cellular mechanisms are likely involved. In the current study, we present the potential pathways by which SGLT2i may modulate hematopoiesis and stimulate erythropoiesis.
Removal of subgraphs and perfect matchings in graphs on surfaces
Authors: Aldred R. E. L. , Fujisawa Jun
Published: August 2022

Let be the Euler characteristic of a surface . We characterize the set of graphs of order at most 6 which satisfies the following: If is a 5‐connected graph embedded in a surface of face‐width at least and is a subgraph of isomorphic to such that has even order, then has a perfect matching. An analogous result on near‐perfect matching is given as well. Moreover, we show the following result. Let be a 5‐connected graph embedded in a surface and let be connected subgraphs of of size at most which lie pairwise sufficiently far apart in the face‐subdivision of . We prove that, if the face‐width of is at least and satisfies for each with , then satisfies as well, where is said to satisfy if has at most components for every . It is also shown that the distance condition can be considerably weakened when triangulates the surface. All of these results generalize previous studies on matching extension in graphs on surfaces.
HypermobileEhlers‐DanlosSyndrome: A Prodromal Subtype of Functional Movement Disorders?
Authors: Margolesky Jason , Puentes Dyanet , Espay Alberto J.
Published: August 2022

Background

The phenotypic diversity of functional movement disorders (FMD) is considered a reflection of its many etiological subtypes. Ehlers‐Danlos syndrome (EDS), a joint hypermobility syndrome, also has variable phenotypes, which may include functional symptoms.

Objectives

To determine the prevalence of combined diagnoses of FMD and EDS.

Methods

We searched our Electronic Medical Records for patients carrying diagnostic codes for EDS and FMD. Further data extraction was done through chart review.

Results

Of 11,621 patients evaluated from January 1, 2016 to May 1, 2022, 16 carried a diagnosis of EDS, of which 9 (56.3%) were also diagnosed with FMD. Conversely, a diagnosis of FMD was documented in 190 (1.6%), of whom 16 (8.4%) were diagnosed with EDS. In all EDS‐FMD cases, the diagnosis of EDS preceded the onset and diagnosis of FMD.

Conclusions

The co‐occurrence of FMD and EDS is beyond chance, suggesting association. EDS may represent a prodromal subtype of, and share common pathophysiologic features with, FMD.
A generalized quasi‐boundary value method for the backward semi‐linear time‐fractional heat problem in a cylinder
Authors: Liu Mian , Shi Chengxin , Cheng Hao
Published: August 2022

We are concerned with a backward problem associated with a semi‐linear time‐fractional heat equation in an axis‐symmetric cylinder, which arises from the modeling of the blast furnace steelmaking in metallurgy. Under some assumptions, the existence and uniqueness of the solution to the semi‐linear problem is first established. The ill‐posedness of the backward problem is then established, and we obtain the error estimates by a generalized quasi‐boundary value regularization method. Finally, the numerical experiment is presented to demonstrate the effectiveness of the proposed method.
Achievements and challenges of energy poverty alleviation policies: Evidence from the select states in India
Authors: Acharya Rajesh H. , Sadath Anver C.
Published: August 2022

Indian energy sector has undergone a tremendous transformation with consistent government policy interventions since 2000. Against this backdrop, we examine the extent to which energy poverty has decreased due to the expansion of energy services and the significant determinants of energy poverty in select six states in India. Overall, results reveal that absolute multidimensional energy poverty has substantially decreased across all states examined in the study as well as across all income and social groups between 2015 and 2018. Specifically, acute multidimensional energy poverty has reduced by an average of 30% between 2015 and 2018 in six states. At the same time, dependency on biomass remains more or less the same between 2015 and 2018. Results also show that inequality in the access to energy across income and social groups exists, and education is negatively related to energy poverty. Energy poverty has declined by a similar percentage among most employment groups, except for people practicing cattle rearing. Finally, culture is a significant determinant of energy poverty as households with the elderly and more land owned have higher energy poverty, probably due to the easy access to biomass and preference of such households to use it.
Evaluation of financial relationships between Japanese certified pediatric hematologist/oncologists and pharmaceutical companies: a cross‐sectional analysis of personal payments from pharmaceutical companies between 2016 and 2019
Authors: Kamamoto Sae , Murayama Anju , Kusumi Eiji , Yoshida Makoto , Saito Hiroaki , Sawano Toyoaki , Yamashita Erika , Tanimoto Tetsuya , Ozaki Akihiko
Published: August 2022

This cross‐sectional study evaluated the magnitude of personal payments made by pharmaceutical companies to pediatric hematologist‐oncologists (PHOs) board‐certified by the Japanese Society of Pediatric Hematology/Oncology (JSPHO), using publicly disclosed data. Among all 307 PHOs, 215 (70.0%) PHOs received $916 703 personal payments from 54 pharmaceutical companies between 2016 and 2019 in total. Median four‐year payments per PHO was $1440 (interquartile range, $523‐$4015). Payments per PHO significantly increased during the study period, by 23.8% (95% confidence interval: 15.3%‐32.8%,P< 0.001) annually. Furthermore, leading PHOs, including university professors, society board members, and clinical practice guideline authors, received far larger personal payments from the companies.
High achievers, Schadenfreude and Gluckschmerz in New Zealanders and Chinese
Authors: Phillips James G. , Landhuis C. Erik , Wood Jay K. , Wang Ying
Published: August 2022

The willingness to support (or denigrate) high‐profile individuals online was examined across cultures using the Tall Poppy Scale. A sample of 106 Chinese and 164 New Zealand Europeans answered an online questionnaire addressing their preference for high achievers to be rewarded or fail. Participants were asked whether they would vote to support reality TV contestants, and offered further information (about success or failure) on a debrief page. The Favour Reward scale predicted willingness to vote and support others. The Favour Fall subscale tended to predict time spent viewing achievement‐related information on a debrief page. The Chinese sample did not prefer reward of high achievers, instead favoring their fall, but spent less time per click on the debrief page, suggesting they disliked recognizing individual achievement.
Mannose‐binding lectin genotype is associated with respiratory disease in young children: A multicenter cohort study
Authors: Ruffles Tom , Basu Kaninika , Inglis Sarah K. , Bremner Stephen , Rabe Heike , Memon Anjum , Seddon Paul , Tavendale Roger , Palmer Colin N. A. , Mukhopadhyay Somnath , Fidler Katy
Published: August 2022

Background

Mannose‐binding lectin (MBL) is an important component of the innate immune system. Polymorphisms in the MBL2 gene and promoter region are directly associated with MBL‐deficiency. We sought to determine the association between MBL genotype on the frequency of common childhood respiratory infections, respiratory symptoms, and atopic outcomes in early childhood.

Methods

MBL2 gene variants were analyzed in newborns recruited to the GO‐CHILD multicenter prospective cohort study. Follow‐up for respiratory infection and atopy diagnoses and symptoms, healthcare utilization, and medication prescription were conducted by postal questionnaires at 12 and 24 months.

Results

Genotyping and follow‐up were completed in 1004 children. Genotypes associated with MBL‐deficiency were associated with an increased risk of bronchiolitis (relative risk [RR] 1.95, 95% confidence interval [CI] 1.33–2.85) and pneumonia (RR 2.46, 95% CI 1.16–5.22). MBL‐deficient genotypes were associated with an increased risk of wheeze with shortness of breath episodes (RR 1.22, 95% CI 1.04–1.43), emergency department attendance (RR 1.90 95% CI 1.13–3.19), and hospital admission (RR 2.01, 95% CI 1.04–3.89) for wheeze. MBL‐deficient genotypes were associated with a reduced risk of developing atopic dermatitis (RR 0.72, 95% CI 0.53–0.98).

Conclusion

The positive association between MBL‐deficient genotypes and bronchiolitis and pneumonia, as well as a severe wheeze phenotype in some young children, supports the hypothesis that MBL is an important component of innate immunity in the vulnerable period before the maturation of the adaptive immune system. Identification of disease‐modifying genotypes may help target preventative strategies in high‐risk infants.
Pressure‐Dependent Chemical Decomposition of an HMX‐Based PBX During Low‐Velocity Impacts
Authors: Tchikladzé Nicolas , Picart Didier , Camus Stéphanie
Published: August 2022

HMX decomposition kinetics are usually calibrated in the temperature range around 200 °C. This leads to an underestimation of several orders of magnitude of the thermal explosion times during impacts compared to measurements collected in Henson and Smilowitz, in Non‐shock initiation of explosives, Shock wave science and technology reference library, 2010. It highlights the incomplete physics used in the single‐ or multi‐stage decomposition kinetics to model the solid‐to‐gas transformation of HMX. The experimental device proposed in this work allows the observation of sample pressure and size during heating tests and thus allows the phase transition and thermal explosion of the samples to be observed in real time. The Henson and Smilowitz model is revisited by integrating (1) the mechanical resistance of the molecular network to the phase change and (2) a dependence of the vaporization and sublimation rates on the pressure. The latter describes the pressure‐dependence on the virtual melting mechanism and consequently on the presence or absence of δ‐HMX in the solid and liquid states. Good correlations between the numerical results and data are obtained. The modified model is then extrapolated to the low velocity impact range.
Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory
Authors: Zhang Xinhui , Hao Jinbo , Gao Shuli , Wu Liyuan , Wu Ge , Chen Feng , Gao Le , Lu Pengfei
Published: August 2022

Lithium‐decorated (Li‐decorated) C3N has been investigated as a potential material for high capacity reversible hydrogen storage. The energetic stability, dynamical stability, and thermal stability were studied. The cohesive energy of C3N (7.03 eV/atom) denotes the energetic stability, imaginary frequencies are not found from the result of phonon spectrum calculation, and the free energy vibrates slightly around −64.63 eV during the 5000 fs period and no structure reconstruction. Electronic properties showed the band gaps are 0.39 and 1.12 eV, via PBE and HSE calculations, respectively. The four probable Li‐adsorbed sites were calculated, indicating that the hollow site above the center of a hexagon ring HC site is the most likely site to absorb Li atom. Hydrogen molecules were added one by one to research the maximum hydrogen gravimetric density. Each Li atom can attach 10 hydrogen molecules within the range of physical adsorption processes (−0.1 to −0.4 eV/H2) and the hydrogen storage capacity can reach as high as 8.81 wt%. Li‐decorated C3N has great potential for on‐board reversible solid‐state hydrogen molecule storage application.
Interface Modification as a Function of TiC Particle Size in a Solid‐State Consolidated TiC–Steel Metal–Matrix Composite
Authors: Ressel Gerald , Pörnbacher Josef , Leitner Harald , Marsoner Stefan
Published: August 2022

The powder metallurgical incorporation of hard phases in steel matrices is an established concept to form a metal–matrix composite (MMC) with excellent mechanical properties. Especially, TiC has been extensively used in a wide variety of steel matrices in the past. While the stability of TiC particles is known to be low during liquid‐phase sintering, the thermodynamic stability during solid‐state consolidation is less investigated. As the reaction of TiC and the associated formation of reaction phases affect its bonding strength. The bonding strength is considered a crucial parameter for crack initiation in tools, it is important to understand the parameters that control this behavior. To this end, herein, the formation of a (Ti,M)C phase in a TiC–steel MMC is shown, modifying the interface of TiC to the steel matrix during solid‐state consolidation. This is corroborated by thermodynamic calculations and by scanning and transmission electron microscopy combined with energy‐dispersive X‐ray spectroscopy showing that (Ti,M)C is enriched with a significant amount of V, Mo, W, and Cr. High‐energy X‐ray diffraction measurements reveal that with larger normalized surface area of the TiC particles, the amount of (Ti,M)C increases in similar consolidation processes, while the M concentration decreases.
The Unitary Master Ward Identity: Time Slice Axiom, Noether’s Theorem and Anomalies
Authors: Brunetti Romeo , Dütsch Michael , Fredenhagen Klaus , Rejzner Kasia
Published: August 2022

The C*-algebraic formulation of generic interacting quantum field theories, recently presented by Detlev Buchholz and one of the authors (KF), is enriched by a unitary version of the Master Ward Identity, which was postulated some time ago by Franz Marc Boas, Ferdinand Brennecke and two of us (MD,KF). It is shown that the corresponding axiom implies the validity of the time slice axiom. Moreover, it opens the way for a new approach to Noether’s Theorem where it yields directly the unitaries implementing the symmetries. It also unravels interesting aspects of the role of anomalies in quantum field theory.
The effect of microfluidization pressure on the physical stability of vitamin A in oil-in-water emulsions
Authors: Banasaz Shahin , Morozova Ksenia , Ferrentino Giovanna , Scampicchio Matteo
Published: August 2022

In this study, vitamin A was encapsulated within oil-in-water emulsions by high-pressure microfluidization prepared using phosphate buffer (90%), corn oil (10%), and whey protein isolate (2%) as an emulsifier. The influence of microfluidization pressure (10, 50, 100, 200 MPa) on the particle size, zeta potential, and the physical and chemical stability of emulsions was evaluated. The physical stability of emulsion was determined by multiple light scattering technique. The content of vitamin A was measured by HPLC–DAD during an accelerated storage test at 40 °C during 4 weeks. The color of the samples was monitored using a colorimeter. The results showed that the lowest particle size distribution and the highest absolute value of zeta potential on the droplets’ surface charge were obtained by applying a pressure of 100 MPa. Nanoemulsions prepared at 100 MPa also showed the highest colloidal stability. However, higher microfluidization pressure (up to 200 MPa) had a negative impact on the prepared emulsion’s stability. The results of chemical stability by HPLC measurements during storage time were in agreement with the results of physical stability and color change.
Asymmetries in the ENSO phase space
Authors: Dommenget By Dietmar , Al-Ansari Maryam
Published: August 2022

El Niño Southern Oscillation (ENSO) dynamics are best described by the recharge oscillator model, in which the eastern tropical Pacific sea surface temperatures (T) and subsurface heat content (thermocline depth; h) have an out-of-phase relationship. This defines a 2-dimensional phase space diagram between T and h. In an idealized, stochastically forced damped oscillator, the mean phase space diagram should be a perfectly symmetrical circle with a clockwise propagation over time. However, the observed phase space shows strong asymmetries. In this study we illustrate how the ENSO phase space can be used to discuss the phase-dependency of ENSO dynamics. A normalized spherical coordinate system allows the definition of phase-depending ENSO growth rates and phase transition speeds. Based on these we discuss the implications of the observed asymmetries with regards to the dynamics and predictability of ENSO; with a particular focus on the variations in the growth rate and coupling of ENSO along the oscillation cycle. Using linear and non-linear recharge oscillator models we will show how dynamics and noise are driving ENSO at different phases of the ENSO cycles. The results illustrate that the ENSO cycle with positive phase transitions is present in all phases but has strong variations in its strength. Much of these variations result from presenting the ENSO phase space with estimates of h based on the iso-thermal depth, that is not ideal as it is not out-of-phase with T. Future work should address how h can be estimated better, including aspects such as the vertical temperature gradients and the meridional or zonal range. We further illustrated that a non-linear growth rate of T can explain most of the observed non-linear phase space characteristics.
Remote effect of model systematic bias in tropical SST on the cold bias over the Tibetan Plateau
Authors: Wu Yuting , Hu Xiaoming , Li Zhenning , Cai Ming , Lu Mengmeng , Yang Song
Published: August 2022

Most state-of-the-art climate models substantially underestimate the near-surface air temperature (SAT) over the Tibetan Plateau (TP), especially for the cold season. While previous studies have attributed this cold bias to local factors such as the elevation difference, coarse resolution, and excessive snow cover, this investigation addresses the potential contributions of the systematic bias of tropical sea surface temperature (SST) to the TP cold bias. Experiments with the NCAR Community Atmosphere Model demonstrate that tropical SST bias results in an apparent cold bias over the TP, especially in boreal winter, and explains about 40% of the deviation in multi-model mean SAT over the TP relative to station observations. Forced by the tropical SST bias, heat flux exhibits an anomalous divergence over the plateau, causing a cooling center in the mid- and lower-troposphere over the TP. This atmospheric cooling in turn leads to a reduction of the downward longwave radiative fluxes reaching the surface, less energy supply, and thus a cold bias over the TP.
Optimum trajectory learning in musculoskeletal systems with model predictive control and deep reinforcement learning
Authors: Denizdurduran Berat , Markram Henry , Gewaltig Marc-Oliver
Published: August 2022

From the computational point of view, musculoskeletal control is the problem of controlling high degrees of freedom and dynamic multi-body system that is driven by redundant muscle units. A critical challenge in the control perspective of skeletal joints with antagonistic muscle pairs is finding methods robust to address this ill-posed nonlinear problem. To address this computational problem, we implemented a twofold optimization and learning framework to be specialized in addressing the redundancies in the muscle control . In the first part, we used model predictive control to obtain energy efficient skeletal trajectories to mimick human movements. The second part is to use deep reinforcement learning to obtain a sequence of stimulus to be given to muscles in order to obtain the skeletal trajectories with muscle control. We observed that the desired stimulus to muscles is only efficiently constructed by integrating the state and control input in a closed-loop setting as it resembles the proprioceptive integration in the spinal cord circuits. In this work, we showed how a variety of different reference trajectories can be obtained with optimal control and how these reference trajectories are mapped to the musculoskeletal control with deep reinforcement learning. Starting from the characteristics of human arm movement to obstacle avoidance experiment, our simulation results confirm the capabilities of our optimization and learning framework for a variety of dynamic movement trajectories. In summary, the proposed framework is offering a pipeline to complement the lack of experiments to record human motion-capture data as well as study the activation range of muscles to replicate the specific trajectory of interest. Using the trajectories from optimal control as a reference signal for reinforcement learning implementation has allowed us to acquire optimum and human-like behaviour of the musculoskeletal system which provides a framework to study human movement in-silico experiments. The present framework can also allow studying upper-arm rehabilitation with assistive robots given that one can use healthy subject movement recordings as reference to work on the control architecture of assistive robotics in order to compensate behavioural deficiencies. Hence, the framework opens to possibility of replicating or complementing labour-intensive, time-consuming and costly experiments with human subjects in the field of movement studies and digital twin of rehabilitation.
Machine learning applications in upper gastrointestinal cancer surgery: a systematic review
Authors: Bektaş Mustafa , Burchell George L. , Bonjer H. Jaap , van der Peet Donald L.
Published: August 2022

Background

Machine learning (ML) has seen an increase in application, and is an important element of a digital evolution. The role of ML within upper gastrointestinal surgery for malignancies has not been evaluated properly in the literature. Therefore, this systematic review aims to provide a comprehensive overview of ML applications within upper gastrointestinal surgery for malignancies.

Methods

A systematic search was performed in PubMed, EMBASE, Cochrane, and Web of Science. Studies were only included when they described machine learning in upper gastrointestinal surgery for malignancies. The Cochrane risk-of-bias tool was used to determine the methodological quality of studies. The accuracy and area under the curve were evaluated, representing the predictive performances of ML models.

Results

From a total of 1821 articles, 27 studies met the inclusion criteria. Most studies received a moderate risk-of-bias score. The majority of these studies focused on neural networks (n = 9), multiple machine learning (n = 8), and random forests (n = 3). Remaining studies involved radiomics (n = 3), support vector machines (n = 3), and decision trees (n = 1). Purposes of ML included predominantly prediction of metastasis, detection of risk factors, prediction of survival, and prediction of postoperative complications. Other purposes were predictions of TNM staging, chemotherapy response, tumor resectability, and optimal therapy.

Conclusions

Machine Learning algorithms seem to contribute to the prediction of postoperative complications and the course of disease after upper gastrointestinal surgery for malignancies. However, due to the retrospective character of ML studies, these results require trials or prospective studies to validate this application of ML.

Graphical abstract
Lagrange and $$H({\text {curl}},{{\mathcal {B}}})$$ based finite element formulations for the relaxed micromorphic model
Authors: Schröder Jörg , Sarhil Mohammad , Scheunemann Lisa , Neff Patrizio
Published: August 2022

Modeling the unusual mechanical properties of metamaterials is a challenging topic for the mechanics community and enriched continuum theories are promising computational tools for such materials. The so-called relaxed micromorphic model has shown many advantages in this field. In this contribution, we present significant aspects related to the relaxed micromorphic model realization with the finite element method (FEM). The variational problem is derived and different FEM-formulations for the two-dimensional case are presented. These are a nodal standard formulation $$H^1({{\mathcal {B}}}) \times H^1({{\mathcal {B}}})$$

H
1

(
B
)

×

H
1

(
B
)

and a nodal-edge formulation $$H^1({{\mathcal {B}}}) \times H({\text {curl}}, {{\mathcal {B}}})$$

H
1

(
B
)

×
H

(
curl
,
B
)

, where the latter employs the Nédélec space. In this framework, the implementation of higher-order Nédélec elements is not trivial and requires some technicalities which are demonstrated. We discuss the computational convergence behavior of Lagrange-type and tangential-conforming finite element discretizations. Moreover, we analyze the characteristic length effect on the different components of the model and reveal how the size-effect property is captured via this characteristic length parameter.
The role of optimization in some recent advances in data-driven decision-making
Authors: Baardman Lennart , Cristian Rares , Perakis Georgia , Singhvi Divya , Skali Lami Omar , Thayaparan Leann
Published: August 2022

Data-driven decision-making has garnered growing interest as a result of the increasing availability of data in recent years. With that growth many opportunities and challenges have sprung up in the areas of predictive and prescriptive analytics. Often, optimization can play an important role in tackling these issues. In this paper, we review some recent advances that highlight the difference that optimization can make in data-driven decision-making. We discuss some of our contributions that aim to advance both predictive and prescriptive models. First, we describe how we can optimally estimate clustered models that result in improved predictions. Next, we consider how we can optimize over objective functions that arise from tree ensemble models in order to obtain better prescriptions. Finally, we discuss how we can learn optimal solutions directly from the data allowing for prescriptions without the need for predictions. For all these new methods, we stress the need for good performance but also the scalability to large heterogeneous datasets.
Hybrid Iterative Ensemble Smoother for History Matching of Hierarchical Models
Authors: Oliver Dean S.
Published: August 2022

The choice of a prior model can have a large impact on the ability to assimilate data. In standard applications of ensemble-based data assimilation, all realizations in the initial ensemble are generated from the same covariance matrix with the implicit assumption that this covariance is appropriate for the problem. In a hierarchical approach, the parameters of the covariance function, for example, the variance, the orientation of the anisotropy and the ranges in two principal directions, may all be uncertain. Thus, the hierarchical approach is much more robust against model misspecification. In this paper, three approaches to sampling from the posterior for hierarchical parameterizations are discussed: an optimization-based sampling approach (randomized maximum likelihood, RML), an iterative ensemble smoother (IES), and a novel hybrid of the previous two approaches (hybrid IES). The three approximate sampling methods are applied to a linear-Gaussian inverse problem for which it is possible to compare results with an exact “marginal-then-conditional” approach. Additionally, the IES and the hybrid IES methods are tested on a two-dimensional flow problem with uncertain anisotropy in the prior covariance. The standard IES method is shown to perform poorly in the flow examples because of the poor representation of the local sensitivity matrix by the ensemble-based method. The hybrid method, however, samples well even with a relatively small ensemble size.
Why pay more for robot in esophageal cancer surgery?
Authors: Rebecchi Fabrizio , Ugliono Elettra , Allaix Marco Ettore , Morino Mario
Published: August 2022

Esophagectomy is the gold standard for the treatment of resectable esophageal cancer. Traditionally, it is performed through a laparotomy and a thoracotomy, and is associated with high rates of postoperative complications and mortality. The advent of robotic surgery has represented a technological evolution in the field of esophageal cancer treatment. Robot-assisted Minimally Invasive Esophagectomy (RAMIE) has been progressively widely adopted following the first reports on the safety and feasibility of this procedure in 2004. The robotic approach has better short-term postoperative outcomes than open esophagectomy, without jeopardizing oncologic radicality. The results of the comparison between RAMIE and conventional minimally invasive esophagectomy are less conclusive. This article will focus on the role of RAMIE in the current clinical scenario with particular attention to its possible benefits and perspectives.
Appraisal of Gene-Environment Interactions in GWAS for Evidence-Based Precision Nutrition Implementation
Authors: San-Cristobal Rodrigo , de Toro-Martín Juan , Vohl Marie-Claude
Published: August 2022

Purpose of Review

This review aims to analyse the currently reported gene-environment (G × E) interactions in genome-wide association studies (GWAS), involving environmental factors such as lifestyle and dietary habits related to metabolic syndrome phenotypes. For this purpose, the present manuscript reviews the available GWAS registered on the GWAS Catalog reporting the interaction between environmental factors and metabolic syndrome traits.

Recent Findings

Advances in omics-related analytical and computational approaches in recent years have led to a better understanding of the biological processes underlying these G × E interactions. A total of 42 GWAS were analysed, reporting over 300 loci interacting with environmental factors. Alcohol consumption, sleep time, smoking habit and physical activity were the most studied environmental factors with significant G × E interactions.

The implementation of more comprehensive GWAS will provide a better understanding of the metabolic processes that determine individual responses to environmental exposures and their association with the development of chronic diseases such as obesity and the metabolic syndrome. This will facilitate the development of precision approaches for better prevention, management and treatment of these diseases.