bluuebunny/crossref_metadata_2025_split huggingface dataset:
I2/TBHP Reagent System: A Modern Paradigm for Organic Transformations**
Authors: Slathia Nancy , Gupta Annah , Kapoor Kamal K. 
Published: June 2022

AbstractMolecular iodine in combination with TBHP offers an advanced concept for organic synthesis and catalysis by improving the selectivity and sustainability of organic transformations. It leads to the development of metal free greener protocols under ambient conditions either as a catalytic duo or as a reagent system in combination with an additive. The advent of this indispensable tool led to formation of complex organic architectures empowering novel reaction pathways through C−H functionalization, cyclization, cycloaddition, rearrangement, sulfonylation/sulfenylation and oxidation reactions in organic synthesis.
Simple and high‐performance cell balancing control strategy
Authors: Chen Zilong , Liao Wenjun , Li Pingfei , Tan Jinhui , Chen Yuping 
Published: June 2022

AbstractThe basis for judging whether the battery pack is balanced is generally whether the voltage of the battery cell is consistent because the voltage of the battery cell is very easy to obtain. However, when the voltage of battery cells is the same and the battery management system (BMS) turns off the equalization, it will get poor balance performance. In this paper, a new balancing strategy is proposed, while the calculated state of charge (SOC) difference between the battery cells instead of the voltage reaches the set value, the BMS turns on or off, and the difference in the SOC between battery cells is obtained by adding a small amount of calculation to the difference in voltage between battery cells, due to the long balancing time of the battery, the battery will enter a steady state at the end of balancing, based on the voltage difference of battery cell, the voltage drop generated by the balancing current on the ohmic resistance and polarization resistance is added, combined with the open circuit voltage (OCV)‐SOC curve, the difference in battery voltage can be indirectly converted into a difference in SOC. This strategy will appropriately delay the battery balancing time to make up for the drop in the voltage of the balanced battery cell after the BMS turns off the balancing. In this paper, the proposed strategy and performance are analyzed in detail, the experimental platform is designed to verify, and the battery pack is tested under static and discharge conditions. Although the equalization goal is the same voltage between battery cells, using the voltage‐based equalization strategy, the voltage difference between the battery cells is 8 and 6 mV, respectively, while the strategy proposed in this paper is 2 and 3 mV, which has better performance.
Research on the monthly fluctuation of natural gas demand in China
Authors: Du Xueping , Qiu Shuo , Wu Jiangtao , Meng Xianyang 
Published: June 2022

AbstractWith the rapid growth of natural gas consumption in China, the monthly peak shaving and security issues of the gas supply have become increasingly prominent. In view of this situation, the monthly fluctuation law of natural gas consumption in China must be studied to guide gas storage peak shaving and gas supply planning. In this study, the concepts of the gas year (statistical method of breaking through the calendar year to gas year and reflecting the complete gas consumption cycle), typical year (the year that had the representative load curve of China), and some fluctuation characteristics parameters were applied to study the monthly fluctuation law of natural gas consumption in China. Furthermore, according to the monthly statistical data of China, including natural gas demand, power generation, crude steel output, refined copper output, the monthly average temperature in the typical city, the relationship between influencing factors and natural gas demand was analyzed by the gray relative correlation method. Based on the stepwise regression Cobb–Douglas (C–D) production function, the natural gas demand of China in the gas year of 2030/31 was predicted. The research results can be used for energy planning, statistics, peak shaving of gas storage, liquefied natural gas trade, and can also be used as a reference for energy big data analysis and refined management.
Statistical power of transcriptome‐wide association studies
Authors: He Ruoyu , Xue Haoran , Pan Wei ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: June 2022

AbstractTranscriptome‐Wide Association Studies (TWASs) have become increasingly popular in identifying genes (or other endophenotypes or exposures) associated with complex traits. In TWAS, one first builds a predictive model for gene expressions using an expression quantitative trait loci (eQTL) data set in stage 1, then tests the association between the predicted gene expression and a trait based on a large, independent genome‐wide association study (GWAS) data set in stage 2. However, since the sample size of the eQTL data set is usually small and the coefficient of multiple determination (i.e., ) of the model for many genes is also small, a question of interest is to what extent these factors affect the statistical power of TWAS. In addition, in contrast to a standard (univariate) TWAS (UV‐TWAS) considering only a single gene at a time, multivariate TWAS (MV‐TWAS) methods have recently emerged to account for the effects of multiple genes, or a gene's nonlinear effects, simultaneously. With the absence of the power analysis for these MV‐TWAS methods, it would be of interest to investigate whether one can gain or lose power by using the newly proposed MV‐TWAS instead of UV‐TWAS. In this paper, we first outline a general method for sample size/power calculations for two‐sample TWAS, then use real data—the Alzheimer's Disease Neuroimaging Initiative (ADNI) expression quantitative trait loci (eQTL) data and the Genotype‐Tissue Expression (GTEx) eQTL data for stage 1, the International Genomics of Alzheimer's Project Alzheimer's disease (AD) GWAS summary data and UK Biobank (UKB) individual‐level data for stage 2—to empirically address these questions. Our most important conclusions are the following. First, a sample size of a few thousands (~8000) would suffice in stage 1, where the power of TWAS would be more determined by cis‐heritability of gene expression. Second, as in the general case of simple regression versus multiple regression, the power of MV‐TWAS may be higher or lower than that of UV‐TWAS, depending on the specific relationships among the GWAS trait and multiple genes (or linear and nonlinear terms of the same gene's expression levels), such as their correlations and effect sizes. Interestingly, several top genes with large power gains in MV‐TWAS (over that in UV‐TWAS) were known to be (and in our data more significantly) associated with AD. We also reached similar conclusions in an application to the GTEx whole blood gene expression data and UKB GWAS data of high‐density lipoprotein cholesterol. The proposed method and the conclusions are expected to be useful in planning and designing future TWAS and other related studies (e.g., Proteome‐ or Metabolome‐Wide Association Studies) when determining the sample sizes for the two stages.
Incidence and mortality of alcohol‐related dementia and Wernicke‐Korsakoff syndrome: A nationwide register study
Authors: Palm Anniina , Vataja Risto , Talaslahti Tiina , Ginters Milena , Kautiainen Hannu , Elonheimo Henrik , Suvisaari Jaana , Lindberg Nina , Koponen Hannu 
Published: June 2022

AbstractBackgroundEpidemiological data on alcohol‐related cognitive disorders are scarce. Up‐to‐date population‐based incidence and mortality rates for Wernicke‐Korsakoff syndrome (WKS) and alcohol‐related dementia (ARD) are necessary to understand the burden of these diseases.MethodsWe collected diagnostic data from the Finnish Hospital Discharge Register and mortality data from Statistics Finland for all persons aged ≥40 years who had received a diagnosis of WKS (n = 1149) or ARD (n = 2432) between 1998 and 2015 in Finland. We calculated the incidences and mortality in relation to the age‐, sex‐ and calendar year‐matched general population. Causes of death were ascertained from death certificates.ResultsFor WKS, the incidence per 100,000 person‐years (95% confidence interval (CI)) was 3.7 (3.4–3.9) in men and 1.2 (1.1–1.3) in women. For ARD, the incidence was 8.2 (7.9–8.6) in men and 2.1 (1.9–2.3) in women. The incidence of WKS peaked in people aged 50–59 years and the incidence of ARD in people aged 70–79 years. The standardized mortality ratio (95% CI) was 5.67 (5.25–6.13) in WKS patients and 5.41 (5.14–5.70) in ARD patients. Most of the excess mortality resulted from alcohol‐related causes.ConclusionsTo our knowledge, this is the first study describing population‐based incidence and mortality rates, sex‐segregated data and causes of death in patients with WKS or ARD. Our results establish a point of reference for the incidence of WKS and ARD and show the high mortality and poor prognosis of these disorders.
Exploring the potential of exosomes in diagnosis and drug delivery for pancreatic ductal adenocarcinoma
Authors: Xu Biaoming , Chen Yu , Peng Mingjing , Zheng Jin Hai , Zuo Chaohui 
Published: June 2022

AbstractPancreatic cancer (PC) is a cancer of the digestive system, and pancreatic ductal adenocarcinoma (PDAC) accounts for approximately 90% of all PC cases. Exosomes derived from PDAC (PDAC‐exosomes) promote PDAC development and metastasis. Exosomes are nanoscale vesicles secreted by most cells, which can carry biologically active molecules and mediate communication and cargo transportation among cells. Recent studies have focused on transforming exosomes into good drug delivery systems (DDSs) to improve the clinical treatment of PDAC. This review considers PDAC as the main research object to introduce the role of PDAC‐exosomes in PDAC development and metastasis. This review focuses on the following two themes: (a) the great potential of PDAC‐exosomes as new diagnostic markers for PDAC, and (b) the transformation of exosomes into potential DDSs.
Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules
Authors: Korsaye Feven Alemu , de la Lande Aurélien , Ciofini Ilaria 
Published: June 2022

AbstractConsidering as test case a family of organic rod like push–pull molecules, we derived and applied density based index enabling the description and diagnostic of the electronic density evolution in real time‐time dependent density functional theory (RT‐TDDFT) simulations. In particular, both the charge transfer (CT) distance and a diagnostic index, the DCTand MACRTrespectively, were computed on the fly from the density distribution obtained at a given time and the reference ground state density and their mean values were compared with what obtained at Linear Response‐TDDFT level. Besides giving a way of analyzing the density redistribution occurring in time, these tools allowed to show how RT‐TDDFT, which is definitely a powerful method to model the evolution of the density in CT or charge separation processes, can be affected by the same artifacts known for LR‐TDDFT approaches and, particularly, to those related to the use of approximate exchange correlation functionals. The analysis here performed allowed to identify and discard on fly the electronic configurations corresponding to spurious situations.
Bonding situations in tricoordinated beryllium phenyl complexes
Authors: Thomas‐Hargreaves Lewis R. , Liu Yu‐Qian , Cui Zhong‐Hua , Pan Sudip , Buchner Magnus R. 
Published: June 2022

AbstractThe bonding situation in the tricoordinated beryllium phenyl complexes [BePh3]−, [(pyridine)BePh2] and [(trimethylsilyl‐N‐heterocyclic imine)BePh2] is investigated experimentally and computationally. Comparison of the NMR spectroscopic properties of these complexes and of their structural parameters, which were determined by single crystal X‐ray diffraction experiments, indicates the presence of π‐interactions. Topology analysis of the electron density reveals elliptical electron density distributions at the bond critical points and the double bond character of the beryllium‐element bonds is verified by energy decomposition analysis with the combination of natural orbital for chemical valence. The present beryllium‐element bonds are highly polarized and the ligands around the central atom have a strong influence on the degree of π‐delocalization. These results are compared to related triarylboranes.
Combined fibre atrophy and decreased muscle regeneration capacity driven by mitochondrial DNA alterations underlie the development of sarcopenia
Authors: Kimoloi Sammy , Sen Ayesha , Guenther Stefan , Braun Thomas , Brügmann Tobias , Sasse Philipp , Wiesner Rudolf J. , Pla‐Martín David , Baris Olivier R. 
Published: June 2022

AbstractBackgroundMitochondrial dysfunction caused by mitochondrial (mtDNA) deletions have been associated with skeletal muscle atrophy and myofibre loss. However, whether such defects occurring in myofibres cause sarcopenia is unclear. Also, the contribution of mtDNA alterations in muscle stem cells (MuSCs) to sarcopenia remains to be investigated.MethodsWe expressed a dominant‐negative variant of the mitochondrial helicase, which induces mtDNA alterations, specifically in differentiated myofibres (K320Eskm mice) and MuSCs (K320Emsc mice), respectively, and investigated their impact on muscle structure and function by immunohistochemistry, analysis of mtDNA and respiratory chain content, muscle transcriptome and functional tests.ResultsK320Eskm mice at 24 months of age had higher levels of mtDNA deletions compared with controls in soleus (SOL, 0.07673% vs. 0.00015%, P = 0.0167), extensor digitorum longus (EDL, 0.0649 vs. 0.000925, P = 0.0015) and gastrocnemius (GAS, 0.09353 vs. 0.000425, P = 0.0004). K320Eskm mice revealed a progressive increase in the proportion of cytochrome c oxidase deficient (COX−) fibres in skeletal muscle cross sections, reaching a maximum of 3.03%, 4.36%, 13.58%, and 17.08% in EDL, SOL, tibialis anterior (TA) and GAS, respectively. However, mice did not show accelerated loss of muscle mass, muscle strength or physical performance. Histological analyses revealed ragged red fibres but also stimulated regeneration, indicating activation of MuSCs. RNAseq demonstrated enhanced expression of genes associated with protein synthesis, but also degradation, as well as muscle fibre differentiation and cell proliferation. In contrast, 7 days after destruction by cardiotoxin, regenerating TA of K320Emsc mice showed 30% of COX− fibres. Notably, regenerated muscle showed dystrophic changes, increased fibrosis (2.5% vs. 1.6%, P = 0.0003), increased abundance of fat cells (2.76% vs. 0.23%, P = 0.0144) and reduced muscle mass (regenerated TA: 40.0 mg vs. 60.2 mg, P = 0.0171). In contrast to muscles from K320Eskm mice, freshly isolated MuSCs from aged K320Emsc mice were completely devoid of mtDNA alterations. However, after passaging, mtDNA copy number as well as respiratory chain subunits and p62 levels gradually decreased.ConclusionsTaken together, accumulation of large‐scale mtDNA alterations in myofibres alone is not sufficient to cause sarcopenia. Expression of K320E‐Twinkle is tolerated in quiescent MuSCs, but progressively leads to mtDNA and respiratory chain depletion upon activation, in vivo and in vitro, possibly caused by an increased mitochondrial removal. Altogether, our results suggest that the accumulation of mtDNA alterations in myofibres activates regeneration during aging, which leads to sarcopenia if such alterations have expanded in MuSCs as well.
Direct demonstration of tautomeric nature of 4‐bromo‐3(5)‐methylpyrazoles
Authors: Aleksanyan Ashkharuhi G. , Hakobyan Robert M. , Shahkhatuni Aleksan G. , Shahkhatuni Astghik A. , Attaryan Hovhannes S. 
Published: June 2022

AbstractTautomerization is the key feature of pyrazoles, which is connected with the hydrogen transfer in pyrazoles between two nitrogens. It is scholarly accepted that tautomers of 3(5)‐substituted pyrazole derivatives cannot be isolated as individual compounds with the exception of certain extreme conditions. Here using the fact that N‐substitution suppresses tautomerization and allows their separation and isolation, the individual isomers of N‐propanoates of 3(5)‐pyrazole were synthesized, isolated, and further modified several times without change of initial 3‐or 5‐methyl configuration. However, once the group attached to the nitrogen was removed, two individual isomers gained back their tautomeric properties and became the same mixture of tautomers, as expected. Close monitoring by NMR spectroscopy vividly demonstrates the loss and then reverting of tautomeric properties of 3(5)‐pyrazole derivatives along the set of chemical transformations aimed at possible isolation of two tautomers. Failure to isolate them once again proves that the dynamic equilibrium of tautomers in solution is an inherent property of 3(5)‐methylpyrazole.
Dental manifestations in adult hypophosphatasia and their correlation with biomarkers
Authors: Sinha Priya , Gabor Rachel , Haupt‐Harrington Rachael , Deering Leila , Steiner Robert D. 
Published: June 2022

AbstractHypophosphatasia (HPP) is a genetic condition with broad clinical manifestations caused by alkaline phosphatase (ALP) deficiency. Adults with HPP exhibit a wide spectrum of signs and symptoms. Dental manifestations including premature tooth loss are common. Much of the published literature reporting dental manifestations consists of case reports and series of symptomatic patients, likely biased towards more severe dental manifestations. The objective of this study was to systematically explore the dental manifestations among adults with HPP by conducting a comprehensive dental evaluation. To minimize bias, the study explored dental manifestations in an unselected cohort of adults with HPP. Participants were identified searching electronic health record (EHR) data from a rural health system to discover adults with persistent ALP deficiency. Heterozygotes with pathogenic (P), likely pathogenic (LP), or uncertain variants (VUS) in ALPL and at least one elevated ALP substrate were defined as adults with HPP and underwent genetic, dental, oral radiographic, and biomarker evaluation. Twenty‐seven participants completed the study. Premature tooth loss was present in 63% (17/27); 19% (5/27) were missing eight or more teeth. Statistically significant associations were found between premature permanent tooth loss and HPP biomarkers ALP (p = 0.049) and bone‐specific ALP (p = 0.006). Serum ALP (ρ = −0.43, p = 0.037) and bone‐specific ALP (ρ = −0.57, p = 0.004) were negatively correlated with number of teeth lost prematurely. As noted with tooth loss, periodontal breakdown was associated with bone‐specific ALP. An inverse association between periodontal breakdown and bone‐specific ALP was observed (p = 0.014). These findings suggest a role for ALP in maintenance of dentition.
Whole blood analysis for medical diagnostics by GC‐MS with Cold EI
Authors: Neumark Benny , Elkabets Oneg , Shefer Gabi , Buch Assaf , Stern Naftali , Amirav Aviv 
Published: June 2022

AbstractThis study covers a new method and related instrumentation for whole blood analysis for medical diagnostics. Two‐μL whole blood samples were collected using “minimal invasive” diabetes lancet and placed on a thin glass rod mounted on a newly designed BloodProbe. The BloodProbe with the whole blood sample was inserted directly into a ChromatoProbe mounted on the GC inlet, and thus, no sample preparation was involved. The analysis was performed within 10 min using a GC‐MS with Cold EI that is based on interfacing GC and MS with supersonic molecular beams (SMB) along with electron ionization of vibrationally cold sample compounds in the SMB (hence the name Cold EI). Our blood analysis revealed several observations: (1) Detailed mass chromatograms were generated with full range of all the nonpolar lipids in blood including fatty acids, cholesterol, cholesteryl esters, vitamin E, monoglycerides, diglycerides, and triglycerides. (2) The analysis of whole blood was found to be as informative as the conventional clinical analysis of blood serum. (3) Cholesteryl esters were more sensitive than free cholesterol alone to the effect of diet of obese people. (4) Major enhancement of several fatty acid methyl esters was found in the blood of a cancer patient with liver dysfunction. (5) Vitamin E as both α‐ and β‐tocopherol was found with person‐dependent ratio of these two compounds. (6) Elemental sulfur S8 was identified in blood. (7) Several drugs and other compounds were found and need further study of their correlation to medical issues.
Fabrication and evaluation of chitosan modified filter paper for chlorpyrifos detection in wheat by surface‐enhanced Raman spectroscopy
Authors: Aheto Joshua Harrington , Huang Xingyi , Wang Chengquan , Tian Xiaoyu , Yi Ren , Yuena Wang 
Published: June 2022

AbstractBackgroundChlorpyrifos is a commonly used organophosphorus pesticide in agriculture. However, its neurotoxicity poses a huge threat to human health. In the present study, a chitosan‐modified filter paper‐based surface enhanced Raman scattering active substrate (Ch/AgNPs/paper) was fabricated and used to detect trace amounts of chlorpyrifos in 120 treated wheat samples.ResultsResults showed that the Ch/AgNPs/paper substrate could be used to enhance the chlorpyrifos spectral fingerprint only up to a concentration of 0.000558 mg L−1. Following Raman spectra acquisition, three pre‐processing methods, including Savitzky–Golay (Savitsky–Golay filter with a second order polynomial) smoothing with first derivative and second derivative and normalization, were used to reduce baseline variation and increase resolutions of spectral peak features of the original spectra dataset. Then, prediction models based on partial least squares were established for detecting chlorpyrifos pesticide residue in wheat. The partial least squares model with normalization yielded optimal result, with a correlation coefficient of 0.9764, root mean square error of prediction of 1.22 mg L−1 in the prediction, and relative analysis deviation of 4.12. Five unknown samples were prepared to verify the accuracy of the prediction model. The predicted recoveries were calculated to be between 97.25% and 119.38% with an absolute t value of 0.598. The value of a t‐test shows that the prediction model is accurate and reliable.ConclusionThe present study demonstrates that the proposed method can achieve rapid detection of chlorpyrifos in wheat. © 2022 Society of Chemical Industry.
Assessment of Epoxy Functionalized Poly(dimethylsiloxane) Vitrimers Catalyzed with Covalently Attached Amines as Reversible Adhesives
Authors: Wanghofer Florian , Wolfberger Archim , Oreski Gernot , Schlögl Sandra 
Published: June 2022

AbstractIn this work, vitrimeric elastomers based on functionalized poly(dimethylsiloxane) are realized. By exploiting reactions of epoxide functional groups with carboxylic acids in the presence of a covalently bonded amine catalyst, dynamic networks are formed to establish their potential in reversible adhesives. The dynamic nature of the networks is characterized thermo‐mechanically, and in tensile tests 85% of the stress at break can be recovered after reprocessing. The covalent adaptable networks are further subjected to damp heat tests, temperature cycling tests, and high temperature storage with the aim to establish the potential and boundaries of the dynamic character of the network after application in harsh environments. The influence of the ageing tests on the reprocessability and mechanical properties is evaluated via infrared spectroscopy and lap‐shear tests. While the damp heat tests (85 °C, 85% relative humidity, and 2000 h duration) lead to hydrolytic bond cleavage of the ester bonds and storage at 120 °C for 930 h oxidizes the hydroxy groups, temperature cycling tests (−40 to 85 °C, 50 cycles) does not degrade the mechanical properties and the dynamic nature of the networks and rejoined lap‐shear specimen exhibit a remaining bond strength of more than 70%.