bluuebunny/crossref_metadata_2025_split huggingface dataset:
Methods to refine and extend a Pregnancy Register in the UK Clinical Practice Research Datalink primary care databases
Authors: Campbell Jennifer , Shepherd Hilary , Welburn Stephen , Barnett Rhys , Oyinlola Jessie , Oues Namir , Williams Rachael 
Published: December 2022

AbstractPurposeReal‐world data represents a valuable tool for pregnancy research. However, an algorithmic approach is needed to ascertain pregnancy timings from this complex data. The Clinical Practice Research Datalink (CPRD) GOLD Pregnancy Register, based on UK Primary care data, has therefore proven to be a valuable research tool. The same algorithmic approach was applied to the CPRD Aurum data to generate an equivalent register in the larger database.MethodsRecords of female patients registered with a CPRD Aurum contributing practice between the 1st of January 1987 and the 30th of April 2021 were searched for evidence of pregnancy. The algorithm used to generate the CPRD GOLD Pregnancy Register was redeveloped and applied first to CPRD GOLD and then to CPRD Aurum. The resulting CPRD Aurum Pregnancy Register was validated against the CPRD GOLD register, linked Hospital Episode Statistics (HES) and the Office of National Statistics (ONS) live birth data.ResultsThere are 16 833 427 pregnancy episodes in the CPRD Aurum Pregnancy Register from 6 724 615 women, more than double the number in CPRD GOLD. The distribution of pregnancy outcome types was comparable between the registers. Across the whole register, there was good concordance between pregnancy episodes found in CPRD Aurum and linked HES. However, both CPRD registers saw a declining number of pregnancy episodes from 2007 onwards, steeper than in HES or the ONS birth data.ConclusionsA pregnancy register has been created in CPRD Aurum. Changes in antenatal care policies in the UK have led to declining numbers of pregnancies in EHR primary care data. However, the creation of this pregnancy register has tripled the number of patients in the CPRD Pregnancy Registers and will increase the capacity to study pregnancy in CPRD data, particularly rare or emerging exposures, and outcomes.
Tacrolimus in the treatment of childhood nephrotic syndrome: Machine learning detects novel biomarkers and predicts efficacy
Authors: Mo Xiaolan , Chen Xiujuan , Zeng Huasong , Zheng Wei , Ieong Chifong , Li Huixian , Huang Qiongbo , Xu Zichuan , Yang Jinlian , Liang Qianying , Liang Huiying , Gao Xia , Huang Min , Li Jiali 
Published: December 2022

AbstractStudy ObjectiveThe pharmacokinetics and pharmacodynamics of tacrolimus (TAC) vary greatly among individuals, hindering its precise utilization. Moreover, effective models for the early prediction of TAC efficacy in patients with nephrotic syndrome (NS) are lacking. We aimed to identify key factors affecting TAC efficacy and develop efficacy prediction models for childhood NS using machine learning algorithms.DesignThis was an observational cohort study of patients with pediatric refractory NS.SettingGuangzhou Women and Children's Medical Center between June 2013 and December 2018.Patients203 patients with pediatric refractory NS were used for model generation and 35 patients were used for model validation.InterventionAll patients regularly received double immunosuppressive therapy comprising TAC and low‐dose prednisone or methylprednisolone. In this observational cohort study of 203 pediatric patients with refractory NS, clinical and genetic variables, including single‐nucleotide polymorphism (SNPs), were identified. TAC efficacy was evaluated 3 months after administration according to two different evaluation criteria: response or non‐response (Group 1) and complete remission, partial remission, or non‐remission (Group 2).MeasurementsLogistic regression, extremely random trees, gradient boosting decision trees, random forest, and extreme gradient boosting algorithms were used to develop and validate the models. Prediction models were validated among a cohort of 35 patients with NS.Main ResultsThe random forest models performed best in both groups, and the area under the receiver operating characteristics curve of these two models was 80.7% (Group 1) and 80.3% (Group 2). These prediction models included urine erythrocyte count before administration, steroid types, and eight SNPs (ITGB4 rs2290460, TRPC6 rs3824934, CTGF rs9399005, IL13 rs20541, NFKBIA rs8904, NFKBIA rs8016947, MAP3K11 rs7946115, and SMARCAL1 rs11886806).ConclusionsTwo pre‐administration models with good predictive performance for TAC response of patients with NS were developed and validated using machine learning algorithms. These accurate models could assist clinicians in predicting TAC efficacy in pediatric patients with NS before utilization to avoid treatment failure or adverse effects.
Cook‐Off Characteristics of NTO/HMX‐Based Plastic‐Bonded Explosives in a Shaped Charge
Authors: Wang Xinyu , Wang Zaicheng , Fang Yuande 
Published: December 2022

AbstractIn this paper, the cook‐off characteristics of NTO/HMX‐based plastic‐bonded explosives, here after referred to as JEO, with confined and pressure‐relief structures are investigated. Firstly, a pre‐ignition thermal decomposition model and a post‐ignition combustion model of the explosives were established. The chemical reaction kinetics and combustion reaction parameters in the numerical model were calibrated according to a small closed‐bomb experiment. The cook‐off process of the explosives was then studied by numerical simulation, determining the influence of different structures on the ignition time, ignition position, and reaction intensity of a JEO charge. The cook‐off of NTO/HMX‐based plastic‐bonded explosives with different structures was then experimentally studied, obtaining the temperature curve of each explosive, the deformation of the shell and liner, the macro‐reaction phenomena when the charge was ignited and the residue state after the reaction, which verified the validity of the numerical simulation.
Inherent Redox Activity of Titania Support Enhances Catalytic Activity of Highly Dispersed Cu Catalyst
Authors: Sanders Lindsey M. , Nguyen Sorenson Anh H. T. , Sultan Jack A. , Hall Seth B. , Anderson Hans C. , Asplund Matthew C. , Stowers Kara J. 
Published: December 2022

AbstractModifying active species loading, particle size, and distribution on a support is an effective method for tuning catalyst activity. In this work, a copper catalyst anchored on titania was synthesized using the deposition‐precipitation method at low weight % in order to obtain a highly dispersed catalyst (1‐Cu/TiO2). The interactions between the copper and TiO2 support contribute to the physical and chemical properties of the catalyst. Transmission electron micrographs indicate copper nanoparticles with ∼2 nm diameter with a fairly uniform distribution across the TiO2 particles. This synthetic approach yields a catalyst that is more active than similar precious metal catalysts, and therefore is a possible approach for creating highly efficient catalysts from economic materials.
Modeling the Interaction of Anticancer Protein Azurin with the Nanosheets for Medical Applications
Authors: Atabay Maryam , Sardroodi Jaber Jahanbin , Ebrahimzadeh Alireza Rastkar , Avestan Mohammad Sadegh 
Published: December 2022

AbstractAzurin as an electron transfer protein plays a vital role in the degradation of cancerous cells, but due to the destruction of its structure by stomach acid, finding safe and efficient techniques such as nano material to protect Azurin for drug delivery purposes is in high demand. In the present study, molecular dynamics techniques are exploited to examine the interaction and immobilization of Azurin on the surface of nanosheets such as graphene monoxide, silicon carbide and boron nitride at 310 K. To analyze the simulation results, structural parameters such as root mean square fluctuation (RMSF), root mean square deviation (RMSD), radius of gyration (Rg), the distance between the center of mass of immobilized protein and surface of the considered nanosheets, and surface accessible solvent area (SASA) are measured. Additionally, the interaction energy of the protein with the nanosheet surface is investigated using structural and energetic parameters of the protein and nanosheets including residue polarity, charge density, hydrophilicity, and hydrophobicity. The simulation results exhibit the adsorption and immobilization of Azurin on the targeted surfaces while maintaining its native structure. As an initial step, these results reveal a promising potential application of studied nanosheets in aqueous condition for the smart delivery, medicine and cancer therapy of Azurin.
Plasma Spraying of Kaolinite for Preparing Reactive Alumino‐Silicate Glass Coatings
Authors: Warr Laurence N. , Wolff Thorben , Testrich Holger , Grathoff Georg , Kruth Angela , Foest Rüdiger 
Published: December 2022

AbstractThermally treated kaolinite is used to develop a range of alumino‐silicate‐based precursor materials but its behavior during plasma spraying has not been well‐researched. In this study, two types of kaolinite samples were investigated in the form of low defect (KGa‐1b) and high defect (KGa‐2) varieties. The extreme temperatures of the plasma stream (up to 20 000 K) induced flash melting to produce a highly porous alumino‐silicate glass without any crystallization of new Al−Si oxide minerals. The glass is comprised largely of intact or deformed spheres (average diameters 1.14–1.44 μm), which indicates rapid quenching and solidification before impact. The subspherical structures contain up to 40 % closed pore space caused by the rapid escape of water during melting. The low‐density, porous alumino‐silicate glass coatings with predicted specific surface areas (>0.95 m2/g) and hardnesses >1.8 GPa represent a potentially reactive but physically stable substrate ideal for further chemical functionalization.
Applications of Bond Energy‐Based Thermodynamic Analysis to the Feasibility of Unfunctionalized C−C Cross‐Coupling Reactions
Authors: Dixit Vaibhav A. , Kulkarni Aniket 
Published: December 2022

AbstractCarbon‐Carbon bond forming reactions are ubiquitous in nature and important for chemical and drug synthesis. Modern methods mostly utilize activated reactants, and despite recent developments in organic synthesis, and theoretical understanding, these have had limited success with unactivated C−H bonds. Here we apply a simple yet powerful Bond Dissociation Energy (BDE)‐based Reaction Enthalpy (BDERE) analysis to model C−C cross‐coupling reactions. BDERE appears in classical textbooks (halogenation of alkanes) but has not been applied to cross‐coupling reactions. BDERE allows one to rationalize the ease of coupling reactions for both homolytic and heterolytic mechanisms for all six C−C bond hybridization types. It facilitates the identification of a simple but unexplored reaction for ethane synthesis. BDERE values give valuable insights into recent advancements in C−C cross‐couplings of fully unfunctionalized (UFCC) and semi‐functionalized (SFCC) reactants that utilize metal, photoredox, organo, and biocatalysis. BDERE analysis may enable others to investigate and design novel cross‐coupling reactions.
Synthesis, Anticancer Activity and Molecular Docking Studies of Hybrid Molecules Containing Indole‐Thiazolidinedione‐Triazole Moieties
Authors: Perike Nagaraju , Edigi Praveen Kumar , Nirmala Gurrapu , Thumma Vishnu , Bujji Sushmitha , Naikal Prameela Subhashini 
Published: December 2022

AbstractA library of twelve hybrid molecules containing Indole‐Thiazolidinedione‐Triazole moieties were synthesized by following a series of N‐benzylation, Knoevenagel condensation and click chemistry reactions. The structure of novel molecules confirmed by spectral analysis data of 1H‐NMR, 13C‐NMR and LC–MS. All the compounds screened for their anticancer activity against the human liver cancer HePG‐2, human colorectal cancer HCT‐116, human prostate cancer PC‐3, and human breast cancer MCF7 cell lines. MTT assay protocol was employed and calculated IC50 value of all compounds. Doxorubicin was used as standard drug. m‐acetylphenyl substituted compound 9 i specified outstanding activity against four cell lines compared to doxorubicin. The p‐acetylphenyl and p‐nitrophenyl substituted compounds showed moderate activity against the same. Molecular docking studies were performed on EGFR, CDK2 and sorcin using Autodock Vina of PyRx tool. The binding energies and interactions acquired from docking results of compounds supported the investigational data.
Shape‐Tunable BaTiO3 Crystals Presenting Facet‐Dependent Optical and Piezoelectric Properties
Authors: Chen Jing‐Wei , Pal Arnab , Chen Bo‐Hao , Kumar Gautam , Chatterjee Subhodeep , Peringeth Kiran , Lin Zong‐Hong , Huang Michael H. 
Published: December 2022

AbstractBaTiO3 octahedra, edge‐, and corner‐truncated cubes, and cubes with four tunable sizes from 132 to 438 nm are synthesized by a solvothermal growth approach. Acetic acid treatment can cleanly remove BaCO3 impurity. Rietveld refinement of X‐ray diffraction patterns and Raman spectra help to confirm the particles have a tetragonal crystal structure. The crystals also exhibit size‐ and facet‐dependent bandgap shifts. BaTiO3 octahedra show larger piezoelectric, ferroelectric, and pyroelectric effects than truncated cubes and cubes. The measured dielectric constant differences should be associated with their various facet‐dependent behaviors. Piezoelectric nanogenerators fabricated from BaTiO3 octahedra consistently show the best performance than those containing truncated cubes and cubes. In particular, a nanogenerator with 30 wt.%‐incorporated octahedra displays an open‐circuit voltage of 23 V and short‐circuit current of 324 nA. The device performance is also highly stable. The maximum output power reaches 3.9 µW at 60 MΩ. The fabricated nanogenerator can provide sufficient electricity to power light‐emitting diodes. This work further demonstrates that various physical properties of semiconductor crystals show surface dependence.
Celery‐derived scaffolds with liver lobule‐mimicking structures for tissue engineering transplantation
Authors: Wang Jinglin , Qin Xueqian , Kong Bin , Ren Haozhen 
Published: December 2022

AbstractDecellularized scaffolds have a demonstrated value in liver tissue engineering. Challenges in this area are focused on effectively eliminating the biological rejection of scaffolds and finding a suitable liver cell source. Here, inspired by the natural microstructure of hepatic lobules, we present a novel decellularized celery‐derived scaffold cultured with human‐induced pluripotent stem cell‐derived hepatocytes (hiPSC‐Heps) bioengineering liver tissue construction. Because of the natural hollow channels, interconnected porous structures, and excellent physicochemical characterization of the decellularized celery‐derived scaffold, the resultant bioengineering liver tissue can maintain the hiPSC‐Heps viability and the hepatic functions in the in vitro cultures. Based on this bioengineering liver tissue, we have demonstrated its good biocompatibility and the significantly higher expressions of albumin (ALB) and periodic acid‐schiff stain (PAS) when it was implanted in nude mice. These remarkable properties endow the hiPSC‐Heps integrated decellularized celery scaffolds system with promising prospects in the field of liver transplantation and other regeneration medicine.
Multielectron ionization contributions in valence‐to‐core x‐ray emission spectra of third‐row elements
Authors: Kavčič Matjaž , Petric Marko 
Published: December 2022

AbstractThe valence‐to‐core (VtC) K x‐ray emission spectroscopy (XES) in the tender x‐ray range is emerging as a powerful analytical technique used to study the electronic structure of third‐row elements within complex bulk materials. With dedicated tender x‐ray emission spectrometer coupled with laboratory excitation source, such analysis can be successfully performed also in a smaller lab. In this work, we have gathered VtC x‐ray emission spectra of several sulfur and chlorine compounds measured previously in our home lab using Johansson type tender x‐ray emission spectrometer and MeV proton excitation. Measured spectra are compared to the results of one‐electron density functional theory (DFT) calculations. Theoretical spectra were found in good agreement with the experimental data with few exceptions where systematic discrepancies were observed. The latter was attributed to the simultaneous K and M shell ionization induced by MeV protons, which is not included in the one‐electron DFT theoretical framework. In order to confirm this also experimentally, VtC x‐ray emission spectra of few selected S and Cl compounds induced with three different proton energies were recorded yielding characteristic KM ionization satellite lines, confirmed by their emission energies as well as the dependence of their relative intensity on proton energy.
Hierarchy of RG flows in 6d (1, 0) orbi-instantons
Authors: Fazzi Marco , Giri Suvendu 
Published: December 2022

Abstract
N M5-branes probing the intersection between the orbifold ℂ2/ΓADE and an E8 wall give rise to 6d (1, 0) SCFTs known as ADE-type orbi-instantons. At fixed N and order of the orbifold, each element of Hom(ΓADE, E8) defines a different SCFT. The SCFTs are connected by Higgs branch RG flows, which generically reduce the flavor symmetry of the UV fixed point. We determine the full hierarchy of these RG flows for type A, i.e. ℂ2/ℤk, for any value of N and k. The hierarchy takes the form of an intricate Hasse diagram: each node represents an IR orbi-instanton (homomorphism), and each edge an allowed flow, compatibly with the 6d a-theorem. The partial order is defined via quiver subtraction of the 3d magnetic quivers associated with the 6d SCFTs, which is equivalent to performing a so-called Kraft-Procesi transition between homomorphisms.
Deep Grey Matter Volume is Reduced in Amateur Boxers as Compared to Healthy Age-matched Controls
Authors: Zidan Mousa , Jesser Jessica , Herweh Christian , Jost Joachim , Heiland Sabine , Meyding-Lamadé Uta , Bendszus Martin , Haehnel Stefan 
Published: December 2022

Abstract
Purpose
Mild traumatic brain injuries (mTBI) sustained during contact sports like amateur boxing are found to have long-term sequelae, being linked to an increased risk of developing neurological conditions like Parkinson’s disease. The aim of this study was to assess differences in volume of anatomical brain structures between amateur boxers and control subjects with a special interest in the affection of deep grey matter structures.

Methods
A total of 19 amateur boxers and 19 healthy controls (HC), matched for age and intelligence quotient (IQ), underwent 3T magnetic resonance imaging (MRI) as well as neuropsychological testing. Body mass index (BMI) was evaluated for every subject and data about years of boxing training and number of fights were collected for each boxer. The acquired 3D high resolution T1 weighted MR images were analyzed to measure the volumes of cortical grey matter (GM), white matter (WM), cerebrospinal fluid (CSF) and deep grey matter structures. Multivariate analysis was applied to reveal differences between groups referencing deep grey matter structures to normalized brain volume (NBV) to adjust for differences in head size and brain volume as well as adding BMI as cofactor.

Results
Total intracranial volume (TIV), comprising GM, WM and CSF, was lower in boxers compared to controls (by 7.1%, P = 0.009). Accordingly, GM (by 5.5%, P = 0.038) and WM (by 8.4%, P = 0.009) were reduced in boxers. Deep grey matter showed statistically lower volumes of the thalamus (by 8.1%, P = 0.006), caudate nucleus (by 11.1%, P = 0.004), putamen (by 8.1%, P = 0.011), globus pallidus (by 9.6%, P = 0.017) and nucleus accumbens (by 13.9%, P = 0.007) but not the amygdala (by 5.5%, P = 0.221), in boxers compared to HC.

Conclusion
Several deep grey matter structures were reduced in volume in the amateur boxer group. Furthermore, longitudinal studies are needed to determine the damage pattern affecting deep grey matter structures and its neuropsychological relevance.
Weil–Petersson geodesics on the modular surface
Authors: Gadre Vaibhav 
Published: December 2022

AbstractWe consider the Weil–Petersson (WP) metric on the modular surface. We lift WP geodesics to the universal cover of the modular surface, and analyse geometric properties of a lift as a path in the hyperbolic metric on the universal cover. For any pair of distinct points in the thick part of the universal cover, we prove that the WP and hyperbolic geodesic segments that connect the pair, fellow-travel in the thick part and all deviations between these segments arise during cusp excursions. Furthermore, we give a quantitative analysis of the deviation during an excursion. We leverage the fellow traveling to derive a correspondence between recurrent WP and hyperbolic rays from a base-point. We show that the correspondence can be promoted to a homeomorphism on the circle of directions. By analysing cuspidal winding of a typical WP geodesic ray, we show that the homeomorphism pushes forward a Lebesgue measure on the circle to a singular measure. In terms of continued fraction coefficients, the singularity boils down to a comparison that we prove, namely, the average coefficient is bounded along a typical WP ray but unbounded along a typical hyperbolic ray.
Assessment of myocardial fibrosis in patients with systemic sclerosis using [68Ga]Ga-FAPI-04-PET-CT
Authors: Treutlein Christoph , Distler Jörg H. W. , Tascilar Koray , Fakhouri Sara Chenguiti , Györfi Andrea-Hermina , Atzinger Armin , Matei Alexandru-Emil , Dees Clara , Büttner-Herold Maike , Kuwert Torsten , Prante Olaf , Bäuerle Tobias , Uder Michael , Schett Georg , Schmidkonz Christian , Bergmann Christina 
Published: December 2022

Abstract
Purpose
Myocardial fibrosis (MF) is a factor of poor prognosis in systemic sclerosis (SSc). Direct in-vivo visualization of fibroblast activation as early readout of MF has not been feasible to date. Here, we characterize 68Gallium-labeled-Fibroblast-Activation-Inhibitor-04 ([68Ga]Ga-FAPI-04)-PET-CT as a diagnostic tool in SSc-related MF.

Methods
In this proof-of-concept trial, six SSc patients with and eight without MF of the EUSTAR cohort Erlangen underwent [68Ga]Ga-FAPI-04-PET-CT and cardiac MRI (cMRI) and clinical and serologic investigations just before baseline and during follow-up between January 2020 and December 2020. Myocardial biopsy was performed as clinically indicated.

Results
[68Ga]Ga-FAPI-04 tracer uptake was increased in SSc-related MF with higher uptake in SSc patients with arrhythmias, elevated serum-NT-pro-BNP, and increased late gadolinium enhancement (LGE) in cMRI. Histologically, myocardial biopsies from cMRI- and [68Ga]Ga-FAPI-04-positive regions confirmed the accumulation of FAP+ fibroblasts surrounded by collagen deposits. We observed similar but not equal spatial distributions of [68Ga]Ga-FAPI-04 uptake and quantitative cMRI-based techniques. Using sequential [68Ga]Ga-FAPI-04-PET-CTs, we observed dynamic changes of [68Ga]Ga-FAPI-04 uptake associated with changes in the activity of SSc-related MF, while cMRI parameters remained stable after regression of molecular activity and rather indicated tissue damage.

Conclusions
We present first in-human evidence that [68Ga]Ga-FAPI-04 uptake visualizes fibroblast activation in SSc-related MF and may be a diagnostic option to monitor cardiac fibroblast activity in situ.