bluuebunny/crossref_metadata_2025 huggingface dataset:
Additional ultrasound capabilities for local haemodynamically significant carotid deformity: a one-stage observational study
Authors: Pomortsev A. V. , Baghdasaryan K. A.
Published: June 2022

Background. Despite a wide range of studies, no consensus has been reached on the relative weight of ultrasound parameters for assessing local haemodynamically significant carotid deformations.Objectives. To estimate a diagnostic value for an additional multiparametric ultrasound parameter for local haemodynamically significant carotid deformations.Methods. In the first phase, 388 patients underwent an outpatient multiparametric ultrasound examination of the carotid arteries. The study involved patients of the age of 18 and older with a primary referral for carotid ultrasound by a resident physician, neurologist or cardiologist in order to rule out a carotid pathology. As a supplement to the main haemodynamic significance assessment parameters, we introduced an additional metric — the deformity coefficient – in order to diagnose carotid abnormalities. Based on the first phase results, two cohorts were selected. Cohort 1 (control) consisted of patients with no abnormalities in multiparametric carotid ultrasound. Cohort 2 consisted of patients with isolated unilateral internal carotid artery deformities at no haemodynamically significant stenosis of common and internal carotid arteries in multiparametric carotid ultrasound. In the second phase, the patients underwent transcranial duplex sonography of the middle cerebral arteries, in order to detect regional haemodynamically significant internal carotid artery deformities.Results. Mathematical modelling of abnormal arteries produced the empirical upper deformity coefficient thresholds to distinguish acute angulation. This value is >1.41 for C-shaped and >1.34 — for S-shaped curves.Subsequent statistical analysis revealed a clear positive correlation between angulation and the deformity coefficient at a p < 0.01 significance level. More acute angulation corresponds to higher coefficient values.The Spearman correlation between the deformity coefficient and blood flow asymmetry values for middle cerebral artery was 0.89. This defines a significant positive correlation (higher deformity coefficient corresponds to higher blood flow asymmetry) at a p < 0.01 significance level.Conclusion. The deformity coefficient is an additional ultrasound parameter for assessing local haemodynamically significant carotid abnormalities.
Role of polymorphic loci VDR rs10735810, MTHFR rs1801131, MTHFR rs1801133, MTR rs1805087, MTRR rs1801394 AND VEGFA rs3025039 in missed abortion: A prospective cohort study
Authors: Ramazanova F. U. , Radzinsky V. E. , Khamoshina M. B. , Azova M. M. , Ismailova A.
Published: June 2022

Background. Premature termination of pregnancy, including miscarriage, remains among the critical problems in modern obstetrics and gynaecology practices. In the context of early gestational failure and the notion that 80% of early miscarriages are triggered by genetic reset — some natural filter — an analysis of current knowledge of the genetic aspects of missed abortion (MA) appears relevant.Objectives. A study of the haplotype frequencies for VDR rs10735810, MTHFR rs1801131, MTHFR rs1801133, MTR rs1805087, MTRR rs1801394 and VEGFA rs3025039 polymorphic loci and their association with vitamin D deficiency in women with missed abortion.Methods. A total of 178 women aged 18 to 41 years were examined. The main cohort consisted of MA patients (n = 101) who were divided between cohort I (n = 58; patients with primary MA) and cohort II (n = 43; patients with recurrent MA). The control cohort (n = 77) consisted of women with a successful pregnancy (Z34.0) entailing a term and live birth. Genotyping of polymorphic loci VDR rs10735810, MTHFR rs1801131, MTHFR rs1801133, MTR rs1805087, MTRR rs1801394 and VEGFA rs3025039 was performed in 177 patients. Total serum 25(OH) D (n = 99) was determined by mass spectrometry. Statistical analysis was carried out using the Statistica v. 10 data analysis software (StatSoft, Russia; TIBCO, USA). Results. No differences were revealed for the frequencies of studied haplotypes between MA women and those who gave birth to healthy full-term newborns (p >0.1). No association was found between first-trimester MA and the presence of polymorphic loci variants (p >0.1). The GG haplotype of gene VDR is even less frequent in recurrent MA patients than in control (14.0% vs. 23.7%; OR = 2.29; 95% CI: 0.738–7.075). The GG haplotype of gene MTR has a 2-fold higher frequency in primary MA patients compared to control, albeit at no statistical significance (8.6 vs. 4.0%). Haplotype TT of the gene VEGF polymorphism occurs even less frequently in primary MA patients than in control (3.5 vs. 7.9%, respectively). Patients with first-trimester MA exhibited an association between vitamin D deficiency and the frequency of polymorphic variants VDR rs10735810 (p = 0.0304) and MTHFR rs1801133 (p = 0.0180). The other studied genes did not reveal such an association.Conclusion. The study demonstrates a pathogenetic association of polymorphic variants VDR rs10735810 and MTHFR rs1801133 with missed abortion and vitamin D deficiency.
Polymorphism rs652438 of gene mmp12 and oxidative DNA damage in bronchial asthma: An experimental non-randomised study
Authors: Pavlyuchenko I. I. , Gusaruk L. R. , Tekutskaya E. E. , Prozorovskaya Yu. I. , Pocheshkhova E. A.
Published: June 2022

Background. Personalised medicine is an avenue to create technologies for individual prognosis of the disease onset and development. The identification of individual gene haplotypes is prerequisite to detecting predispositions to multifactorial diseases. The level of serum 8-oxoguanine is an indicator of genotoxic stress underlying many pathologies.Objectives. A study of associations of mmp12 gene’s polymorphic variant rs652438 and the nature of genome oxidative damage in bronchial asthma.Methods. Genotyping of polymorphic variant rs652438 of gene mmp12 was performed using TaqMan-probe real-time PCR assays. The gene variant association with disease was assessed by odds ratio. The degree of DNA oxidative damage was estimated by 8-oxoguanine serum concentrations determined in monoclonal antibody-based enzyme immunoassays. The StatPro software package with StatTools (Palisade Corporation, USA) was used for statistical data processing.Results. The haplotype and allele frequencies were established for polymorphic locus rs652438 of the mmp12 gene in the control and bronchial asthma cohorts. Heterozygotes were shown to differ significantly; the estimate was 2.3-fold higher in the control vs. bronchial asthma (BA) cohort (p < 0.05). The AA and GG haplotype frequencies did not differ significantly. The minor allele G odds ratio (OR = 0.362, CI 95% 0.134–0.975) suggests its protective effect. This may be associated with a lowering activity of the encoded macrophage metalloelastase enzyme, which results in a poorer extracellular matrix destruction in the bronchial tree. The baseline 8-oxoG levels in the control and BA samples were 6.4 and 9.4 ng/mL, respectively (U = 25, Ucut-off = 23; p >0.05). An in vitro electromagnetic exposure of varying frequency leads to a significant oxidative genomic damage in both cohorts and an earlier reparative depletion in bronchial asthma vs. control.Conclusion. A protective effect of minor allele G against pathology has been demonstrated. Adaptations to oxidative genomic stress in bronchial asthma manifest by an impaired resistance to in vitro high-intensity electromagnetic exposures.
ASPEK GRAMATIKAL DALAM BERITA OLAHRAGA DI KORAN “SPORTAINMENT” EDISI MARET-APRIL 2018
Authors: Indartiningtias Tita Nur , Suharto Teguh , Saputro Agung Nasrullah
Published: June 2022

Penelitian ini bertujuan untuk: (1) Mendeskripsikan kohesi gramatikal dalam berita olahraga di koran “Sportainment” edisi Maret-April 2018. (2) Mendeskripsikan ciri kebahasaan di koran “Sportainment” edisi Maret-April 2018. Penelitian ini menggunakan pendekatan penelitian deskriptif kualitatif.Selain pendekatan penelitian kualitatif penelitian ini juga menggunakan pendekatan linguistik karena dalam linguistik terdapat kohesi gramatikal yang menjadi acuan dalam penelitian.Teknik pengumpulan data yang digunakan adalah studi dokumentasi yang jenisnya dokumen tertulis.Teknik analisis data yang digunakan adalah meneliti sebuah dokumen tertulis. Dokumen dan arsip yang digunakan dalam penelitian ini adalah bacaan pada koran.Hasil dari penelitian ini ditemukan bahwa berdasarkan tiga puluh data bacaan berita olahraga pada koran “sportainment” edisi Maret-April tersebut memiliki kohesi gramatikal dan ciri kebahasaannya. Adapun kohesi gramatikal berupa referensi, substitusi, ellipsis dan konjungsi. Sedangkan ciri kebahasaan pada bacaan koran olahraga berupa jelas, lugas, sederhana, singkat, padat, jernih, menarik, demokratis, komunikatif, spesifik, hemat kata, jelas makna, tidak mubazir dan tidak klise.

 
Genetic diversity, redundancy and population structure in flax (Linum usitatissimum L.) as revealed by dominant molecular marker system
Authors: Nag Sumita , Mandal Rupsanatan , Mitra Jiban
Published: June 2022

In the present investigation, RAPD profiling was employed to estimate the genetic diversity, population structure and linkage disequilibrium in 232 flax germplasm which were divided into three population viz. CRIJAF population, NBPGR population and CSKHPKV population based on their source of collection. The RAPD markers generated total 122 allele out of which 72 showed polymorphism (61.83 %) with mean effective number of allele, PIC, MI, RP value as 1.14, 0.13, 21.39 and 1.59 respectively. The RAPD primers also exhibited the highest Nei’s gene diversity (h) and Shannon’s diversity index (I) in CRIJAF population (h = 00.116 and I = 0.206) followed by CSKHPKV and NBPGR population, with a low level of overall genetic variability (h = 0.107 and I = 0.187). AMOVA illustrated that 14% of the total genetic variability was originated due to inter population whereas the remaining 80% of the total variability arose within the populations. The overall relative magnitude of genetic differentiation among the populations was 0.15 and also high level of gene flow between the populations was observed. The results of population structure analysis proposed that total flax accessions were distributed into nine genetic groups. Phylogenetic tree also successfully identified the redundant genotypes from the total flax accession. LD analysis indicated narrow inter-population genetic variation and higher level of intra-population genetic variation in flax. The findings of the present investigation will be helpful for utilization of flax germplasm in future crop improvement programme and association mapping.
Mathematical Models being Crucial in Development of Novel Strategies for Cancer Treatment
Authors: Luthra Ritika , Datta Shreeja , Das Asmita
Published: June 2022

Selection and optimisation of therapeutic approaches in cancer necessitate a thorough awareness of the complicated dynamics of the multifactorial disease. Cancer is a complex multifactorial disease that has extensive and non-exhaustive mechanisms of disease prognosis and variable responses to therapeutics. Mathematical models play a crucial role in comprehending the complexities of tumour dynamics including growth, tumour heterogeneity, relations amongst tumours and the immune response. The understanding of resistance to anticancer therapies has increased as our awareness of inter-tumour and intra-tumour heterogeneity and cancer progression has grown over the course of time. Model-based strategies can be utilised for personalised treatments which will improve the chances of overcoming resistance to therapies. For better interpretation of cancer therapeutics, numerous mathematical models have been constructed. Because of the gap in elucidation of biological mechanisms and prognosis of cancer, such mathematical models play a role in better analysis of molecular pathways in order to develop potent therapeutic alternatives. Mathematical models and their assessment pose promise to substantially aid in the development of more effective regimens for treating cancer. In this review, we will be discussing different existing mathematical models, their prospects and significance with respect to tumour progression pathways and treatment strategies for cancer.
Protein-Protein docking interaction of Nephrin protein with the expression of MMP-9: an anti-inflammatory agent
Authors: Shree P. , Srivastava S. , Chaube R. , Tripathi Y.B.
Published: June 2022

Nephrin is widely known to protect the β cells of islets of Langerhans, podocytes of the kidney and brain. Previous studies reveal the mechanisms that involve downregulation of ROS-induced regulations of an anti-inflammatory marker MMP-9 expression. The question is whether communications are based on direct or indirect interactions of proteins. So, for knowing the interaction or affinity of MMP-9 with Nephrin, in silico Protein-Protein docking approach has been used using ClusPro 2.0 software. PyMol software was used to visualize the best- docked complexes. M00 was found to be the best model generated based on cluster size and weightage scores for Nephrin with MMP-9. The best binding score is -991.2 for Nephrin with MMP-9. Met 247, Pro 246, Arg 249, Leu 1255, His 1254, Leu 243, Arg 1252, Leu 187 and Asp 282 are some of the prominent residues involved in the interactions between Nephrin and MMP-9. Thus, through in silico Protein-Protein docking, we have found a significant interaction of nephrin with MMP-9. Through this study, we may propose that nephrin may protect β cell damage and kidney podocytes, brain accompanied by the downregulation of ROS induced MMP 9 activation.
Microemulsion-based Transdermal Drug Delivery System incorporating Levofloxacin hemihydrate for skin Infections
Authors: Shabir M. , Kizilbash N. , Alzahrani A.K. , Suhail N. , Ambreen J.
Published: June 2022

Due to poor bioavailability through the gastrointestinal tract, the oral delivery of drugs has been a challenge for pharmacologists. The study investigated an appropriate microemulsion system suitable for transdermal use. A microemulsion system containing tween 20/1-propanol/water/clove oil was developed for use in transdermal delivery of Levofloxacin hemihydrate. The system was investigated by constructing a pseudo-ternary phase diagram via water-titration method. The stability of water-in-oil microemulsion system was characterized by pH, refractive index measurements, UV-Vis. spectroscopy and measurement of partition coefficient and particle size. This study demonstrated that Levofloxacin hemihydrate can be successfully incorporated into a water-in-oil (w/o) microemulsion system consisting of tween20 (surfactant) /1-propanol (co-surfactant) /water and clove oil. This microemulsion system can be modified for use as an ointment to treat skin infections by both gram-positive and gram-negative bacteria as well as anaerobes.
Peer review of the book Bentham Science Publishers eBook* Contemporary Endoscopic Spine Surgery Volume 1: Cervical Spine edited by Kai-Uwe Lewandrowski, Jorge Felipe Ramírez León and Anthony Yeung
Authors: Pedachenko Eugene G. , Slynko Eugene I.
Published: June 2022

In the book ”Contemporary Endoscopic Spine Surgery”, edited by Kai-Uwe Lewandrowski, Jorge Felipe Ramírez León, and Anthony Yeung, information on the history of spinal endoscopy is provided. A number of aspects of spinal surgery are covered, in particular spinal pain, preoperative examination, indications for endoscopic surgery, anesthesia, outpatient surgery. New endoscopic technologies are described. Leading scientists presented the clinical results of spinal surgery. Information on endoscopic surgery of degenerative diseases of the spine (herniated cervical discs, stenosis, instability, spinal deformities) is provided. The monograph contains three volumes ("Cervical spine", "Lumbar spine" and "Modern technologies").
The volume "Cervical spine" covers the following topics:
- endoscopy of the cervical spine: historical perspectives, present and future;
- anesthesia for minimally invasive surgery of the cervical spine;
- algorithms for choosing between anterior and posterior endoscopy of the cervical spine;
- making clinical decisions full endoscopy of the cervical spine;
- spine surgery:
indications for and results of endoscopic posterior cervical rhizotomy;
anterior endoscopic cervical discectomy;
anterior transcorporeal approach to percutaneous endoscopy of the cervical spine;
- discectomy:
anterior endoscopic cervical discectomy and foraminoplasty for disc herniation and cervical spinal stenosis;
posterior full endoscopic discectomy and foraminotomy;
endoscopic decompression in cervical spondylogenic myelopathy.
The publication can be useful for both neurosurgeons-interns and practicing neurosurgeons to expand their understanding of spinal endoscopic surgery.
Review of Recent Literature on Flow Chemistry. Selected Topic: Purification
Authors: Ladosz Agnieska , Martin Benjamin
Published: June 2022

No abstract.
Multideuteration of Nitroaromatics by Silver-Catalyzed Hydrogen-Isotope Exchange
Authors: Tang Jianbo , Kong Junhua , Xu Hui , Jiang Zhi-Jiang , She Yifan , Bai Jianfei , Tang Bencan , Gao Zhanghua , Chen Jia , Gao Kun
Published: June 2022

A silver-catalyzed deuteration of nitroaromatics had been achieved employing D2O as deuterium source. Distinct from the well-established directing group guided hydrogen-isotope exchange, the protocol showed an interesting deuteration pattern, where considerable deuterium accumulation was observed around the aromatic ring. Control experiment indicated the deuteration was initiated by a silver-promoted C-H activation, and a tentative two-stage deuteration mechanism involving aryl-silver species was proposed to explain the deuteration on meta- and para-sites.
An Organic Chemistry Honors Option Focus on 13C Chemical Shift Studies for Substituted Benzenes and 4-Substitued Pyridines: A Historical and Retrospective View of the Data
Authors: Malfara Madeline , Jansen Annie , Tierney John
Published: June 2022

The results of a first-year organic chemistry study of 1H and 13C chemical shifts for substituted benzenes and 4-substiuted pyridines is given from a historical perspective. The study examines data from the early days of NMR spectroscopy when tetramethylsilane (TMS) was not the standard by which chemical shifts were measured for all nuclei, and samples from a sequence of compounds were often run in different solvents. In the 1960s some studies involved the NMR spectra for compounds in the same series being run in different solvents, when it was already known that solvent affected chemical shifts. The trend in chemical shifts at the C1 carbon in monosubstituted benzenes has been shown to be in concert with the C4 carbon in a like-substituted set of 4-substituted pyridines. However, further review of the correlations indicates a marked improvement when data is used where all the samples are run in CDCl3 as solvent and referenced using TMS, which is the norm for most NMR spectral acquisitions today. Advances in spectral acquisition also allow for investigating the 15N chemical shift variations with substituents in the substituted pyridines. The revisited correlations have been utilized to predict the 13C and 15N chemical shifts for the less favored tautomer of 4-pyridinone; 4-hydroxypyridine.
Together, not separately, OH and O3 oxidize Hg(0) to Hg(II) in the atmosphere
Authors: Castro Pedro , Kellö Vladimir , Cernušák Ivan , Dibble Theodore
Published: June 2022

Mercury, a highly toxic metal, is emitted to the atmosphere mostly as gaseous Hg(0). Atmospheric Hg(0) enters ecosystems largely through via uptake by vegetation, while Hg(II) largely enters ecosystems in oceans and via rainfall. Consequently, the redox chemistry of atmospheric mercury strongly influences its fate and its global biogeochemical cycling. Here we report on the oxidation and reduction of Hg(I) (BrHg and HOHg radicals) in reactions with ozone, and how the electronic structure of these Hg(I) species affects the kinetics of these reactions. The oxidation reactions lead to XHgO• + O2 (X=Br and OH), while the reduction reaction produces Hg(0), HOX, and O2. According to our calculations with CCSD(T), NEVPT2, and CAM-B3LYP-D3BJ, the kinetics of both oxidation reactions are very similar. These two oxidation reactions are much faster than their reduction counterparts, and this effect is remarkably stronger for the oxidation of HOHg(I) by ozone. Modeling of field data supports the idea that OH and/or O3 (rather than Br) dominates Hg(II) production in the continental boundary layer. Almost all models invoking OH- and ozone-initiated oxidation of Hg(0) assume that these reactions directly produces Hg(II), despite the lack of plausible mechanism for these oxidation reactions. The present work helps reconcile modeling results with mechanistic insights.
NH-bridged Dimeric Phosphazanes: Inorganic Molecular Switches based on Anion Responsive Bifurcated to Trifurcated Hydrogen Bond Transitions
Authors: HUM Gavin , Phang Si Jia Isabel , Ong How Chee , Quek Shina , Leon Felix , Khoo Yi Xin Joycelyn , Li Chenfei , Clegg Jack K. , Diaz Jesus , Stuparu mihaiela , Garcia Felipe
Published: June 2022

Molecular machines and switches, supramolecular chemistry, and crystal engineering are vibrant areas of research. Organic chemists have devoted considerable efforts to develop a wide range of complex functional building blocks with enhanced properties and chemically responsive properties to advance these fields. However, the rational design of topologically versatile and chemically responsive building blocks in the main group arena is largely unexplored. Within this context, we have rationally designed a series of NH-bridged acyclic dimeric cyclodiphosphazanes species, [(μ-NH){PE(μ-NtBu)2PE(NHtBu)}2] (E= O and S), displaying bimodal bifurcated R21(8) and trifurcated R31(8,8) hydrogen bonding motifs. The reported species reversibly switch their topological arrangement in the presence of anions. Our results underscore these species as versatile building blocks for molecular machines and switches, as well as supramolecular chemistry and crystal engineering based on cyclophosphazane frameworks.
Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method
Authors: Humeniuk Alexander , Paz Amiel S. P. , Cao Yuquan , Glover William J.
Published: June 2022

A hybrid QM/MM study with the integral-exact direct reaction field (IEDRF) polarizable embedding scheme developed in the companion paper is performed on the purple bacteria reaction center of Rhodobacter sphaeroides in order to investigate how polarization induced in the protein matrix helps to stabilize the primary charge-transfer state relative to the exciton states of the special pair. The protein environment is represented by point charges and induced dipoles that are coupled to the QM region via the integral-exact direct reaction field Hamiltonian, which can simultaneously describe differential solvation of multiple electronic states of different polarities. Treating the special pair, $P=P_L P_M$, and one of the bacteriopheophytins ($H_L$ or $H_M$) quantum-mechanically, we compare excitation energies computed at the $\omega$PBEh time-dependent density functional theory level for charge-transfer states along the active and inactive branches. Thermal fluctuations on the electronic-state energies are included by extracting snapshots from a molecular dynamics trajectory. With IEDRF embedding, the reaction field induced in the protein matrix stabilizes long-range charge-transfer (CT) states by over 1.0 eV, shifting them below the exciton states. The protein environment favors charge separation along the active $L$ branch. With only electrostatic embedding, the CT states are found $>$0.5 eV above the exciton states, and asymmetry between the branches is diminished. The polarization in the protein is largely dictated by the secondary structure, with induced dipoles pointing along the axes of $\alpha$-helices. The relaxation of dipoles on the excited state provides similar stabilization of both branches, however the ground state polarization, captured by IEDRF, screens $P^+ H_L^-$ more than $P^+ H_M^-$ and is thus key to directing the CT towards the active branch. The different ground-state dielectric environment of the two branches is confirmed by computing relative local fields at key carbonyl probes. With IEDRF embedding, we find the local fields to be in near quantitative agreement with the interpretations of recent vibrational Stark-effect experiments, while the agreement is diminished for electrostatically embedded QM/MM calculations. These results caution against QM/MM calculations with electrostatic embedding alone, because CT states in a rigid, dense protein matrix are mostly stabilized by the fast electronic polarization of the surrounding medium.
SCORE-metabolite-ID: Semi-automatic and reliable identification of metabolites from complex mixtures by correlation of 1H NMR, MS and LC data
Authors: Watermann Stephanie , Bode Marie-Christin , Hackl Thomas
Published: June 2022

Due to the large number of metabolites of various compound classes present in natural products, which in addition occur in high concentration differences, the identification of individual metabolites from either 1H NMR spectra or MS spectra is hardly possible due to signal overlap and the lack of information from interrelated signals of the same compound. This paper presents a method for the three-dimensional correlation of NMR and MS data over the third dimension of the time course of a chromatographic fractionation. Compounds do not need to be isolated individually, but the NMR and MS signals of the individual compounds can be correlated mathematically. The app SCORE-metabolite-ID (Semi-automatic COrrelation analysis for REliable metabolite IDentification) was implemented in MATLAB and provides semi-automatic detection of correlated NMR and MS data. Thereby, the app enables fast and reliable dereplication of known metabolites and facilitates the dynamic analysis for the identification of unknown compounds in any complex mixture. The strategy was validated using an artificial mixture and tested further on a polar extract of a pine nut sample. Straightforward identification of 40 metabolites could be shown, including the identification of β-D-glucopyranosyl-1-N-indole-3-acetyl-N-L-aspartic acid (1) and Nα-(2-hydroxy-2-carboxymethylsuccinyl)-L-arginine (2), the latter being identified in a food sample for the first time.
Synthesis Enabled Investigations into the Acidity and Stability of Atmospherically-relevant Isoprene-derived Organosulfates
Authors: Varelas Jonathan , Vega Marvin , Upshur Mary Alice , Geiger Franz , Thomson Regan
Published: June 2022

Atmospheric organosulfates are a class of compounds present in secondary organic aerosols that are thought to serve as a marker of anthropogenic pollution. Organosulfates derived from isoprene epoxydiol (IEPOX) have been shown to be the most abundant and ubiquitous class of these compounds, but a lack of authentic standards that account for regiochemical and stereochemical derivatives has made the study of these compounds challenging. Herein we present a synthetic protocol to access the suite of the eight IEPOX-derived organosulfates that utilizes prenol as a common starting material and affords each compound as an ammonium salt. Our method generates either syn or anti stereochemical isomers with complete control over sulfate-ester regiochemistry. We present an evaluation of the inherent acidities of each compound by measuring aqueous pH of organosulfate solutions. The syn and anti tertiary organosulfate isomers demonstrated the lowest acidity (2.45 and 2.33, respectively) compared to the primary and secondary regioisomers of the suite. We also present preliminary stability data for each organosulfate compound utilizing aqueous time-point NMR spectroscopy. Primary and secondary organosulfates demonstrated no spectral change under both neutral and acidic conditions. The syn and anti tertiary organosulfates showed decomposition in approximately 30 days under aqueous conditions, and 10 and 12 days respectively under acidic conditions. The results presented provide new insights into the physical properties and atmospheric fate of IEPOX-derived organosulfates that should be valuable for climate modeling and future atmospheric studies.
The Principal Component Analysis of the Ring Deformation in the Nonadiabatic Surface Hopping Dynamics
Authors: Zhu Yifei , Peng Jiawei , Kang Xu , Xu Chao , Lan Zhenggang
Published: June 2022

The analysis of the leading active molecular motions in the on-the-fly trajectory surface hopping stimulation provides the essential information to understand the geometrical evolution in nonadiabatic dynamics. When the ring deformation is involved, the identification of the key active coordinates becomes challenging. A "hierarchical" protocol based on the dimensionality reduction method and clustering approaches is proposed for the automatic analysis of the ring deformation in the nonadiabatic molecular dynamics. The representative system keto isocytosine is taken as the prototype to illustrate this protocol. The results indicate that the current hierarchical analysis protocol is a powerful way to clearly clarify both of the major and minor active molecular motions of the ring distortion in nonadiabatic dynamics.
Characterization of the terminal area of standard arrival routes using the queueing system
Authors: Malygin V. B.
Published: June 2022

The article solves the problem of determining the probabilistic characteristics of the STARs legs which specify a sequencing technique of “point merge” and “trombone”-type considering the intensity of the air traffic flow and the formation of a queue. This task is closely related to the airspace efficiency, as well as to the limit values of flight safety performance. An application of the queueing system makes it possible to optimize the elements of the airspace structure on an objective basis, and in the event of considering the inverse problem to establish limit values for the air traffic flow characteristics. The characteristics of the “point merge” and “trombone”-type schemes become of prime importance in the air hub, where several airfields function of each other in a relatively small volume of airspace – as it happens in the Moscow air hub, so it is the given hub that is taken as a practical example. In this problem the basic model is the queueing system with limited-size queues where the optimal number of service channels in a stationary air traffic flow is determined in a probabilistic way. The stated model encapsulates the essence of the “trombone” or “point merge”-type scheme, where the number of service channels corresponds to the number of flight levels on the arc of the “point merge” or on the horizontal flight segment of the “trombone”. Now, the number of such flight levels, as a rule, corresponds to the number of standard arrival routes involved in the formation of a “trombone” (“point merge”), which, from a practical point of view, is excessive. The task of using the mathematical apparatus of the queueing system is to determine the optimal number of flight levels – service channels of the model while establishing the required probability of its failure. As a mathematical model of the queueing system, the “trombone”-type scheme is used, and in the mentioned above example, the structure of the airspace is presented using the “point merge”-type scheme as a regulator of the aircraft sequence for landing. All the computations are performed for the certain intensity of air traffic flow for a specified airfield, considering the full-scale application of continuous descent operations and continuous climb operations (CDO, CCO). As a result of solving the problem, the value for the optimal number of flight levels on the “trombone” or “point merge”-type scheme was obtained, and the dependence of the number of service channels (flight levels on the “trombone” or “point merge”) on the value of the given probability of the queueing system failure was shown. The proposed approach to the airspace structure formation has prospects for implementation.
Theoretical studies results for a mathematical model of a road roller turn
Authors: Artemenko M. N. , Korchagin P. A. , Teterina I. A.
Published: June 2022

Introduction. At the heart of the creation and improvement of robotic road construction machines and complexes are mathematical modelling methods, the use of which is justified both in the development of the machines themselves and mathematical models that describe the turning processes and determine the movement of the machine along a given trajectory.The method of research. The article presents a generalized design scheme for the rotation of a three-axle road roller, which reflects its main geometric and kinematic characteristics. On the basis of the design scheme, a mathematical model of the rotation of the skating rink was compiled. As a result of the developed mathematical model, a program code was built in the MATLAB software product, which formed the basis of theoretical studies that made it possible to fully study the influence of the design and operational parameters of the machine on the motion trajectory and positioning accuracy.Results. The calculated dependencies have been obtained to determine the influence of such parameters as the speed of the road roller, the angular speed of the drum rotation on the distance of rebuilding on a parallel course and on the displacement of the rotary drum, that is, on the trajectory and positioning accuracy of the road-building machine.Conclusion. On the basis of the design scheme, a mathematical model of the rotation of the roller was compiled, as a result of which studies were carried out aimed at studying the influence of the design and operational parameters of the machine on the trajectory of the road roller and the accuracy of its positioning on the construction site when performing technological operations.
Development of proposals on passenger questionnaires for regular urban passenger transport
Authors: Azemsha S. A. , Morozov V. M.
Published: June 2022

Introduction. Public transport in the life of modern cities plays a significant role in the formation of urban transport systems, thereby affecting the environment, the quality of people’s life, their health, road safety, etc.Knowledge of the existing features of public transport functioning will allow for competent intervention in the operation of this system, increase its attractiveness and attract additional passengers. It is possible to obtain such knowledge by polling system users – passengers. Transport surveys around the world are widely used to develop measures to improve the operation of transport, as well as to evaluate their effectiveness.This article provides an analysis of the regulatory documents governing the conduct of transport surveys, as well as scientific literature, including foreign ones, describing both the conduct and results of such surveys. The relevance of the topic is due to the need to generalize the experience of conducting transport surveys and the implementation of the obtained quintessence when questioning passengers in the Republic of Belarus. Tasks to be solved:– analysis of the legislation of the Republic of Belarus on the subject of the study;– analysis of the experience of conducting transport surveys abroad;– development of general recommendations for the structure, content and method of carrying out a transport survey;– development and placement of a questionnaire for users to fill out.The purpose of the work is to develop the structure, content and method of conducting a transport survey of passengers in the cities of the Republic of Belarus, taking into account the current legislation of the country and the experience of implementing such events in foreign countries.Scientific novelty lies in the use of scientific methods of analysis and synthesis in the development of the structure and content of the transport survey.Materials and methods. When writing the article, analysis and synthesis scientific methods were used.Results. Based on the results of the article, the structure of the transport survey and methods for conducting it for the conditions of the Republic of Belarus were developed.Discussion and Conclusions. The obtained structure of the transport survey and the method of its conduct correspond to the conditions for the functioning of the urban passenger transport of the Republic of Belarus and allow obtaining initial information to substantiate the ways of further development of this type of transport.
Methodology for determining passengers correspondence by public transport from electronic tickets validation operations
Authors: Fadeev A. I. , Alhusseini S.
Published: June 2022

Introduction. Current methods for determining passenger ridership, due to their complexity and limited efficiency, do not allow monitoring transport demand at the proper level (in terms of comprehensiveness and continuity). Nowadays, technologies based on the collection, integration and analysis of big data (Urban computing, Big data, Internet of things) are used to create effective solutions in many aspects of our lives (including for urban transit).Materials and methods. Within the framework of this approach, a methodology for determining the correspondence of transit passengers from the operations of validating any kind of electronic travel tickets: smart cards, transport cards, magnetic cards has been developed. Each operations details are recorded in the Automated Fare Collection (AFC) system during the validation.This methodology based on the definition and evaluation the set of acceptable options of passenger trips sequences, which form the passenger correspondence, taking into account many factors that effect on the route choice by a passenger. For example, in contrast to previous studies, the practice of paying for trip at any point on the route, not necessarily immediately after boarding the vehicle, was taken into account.Results. It was proved that passenger correspondence calculated using the developed methodology statistically corresponds to the general set of transit passenger ridership within acceptable errors. The chaacteristics of transit demand is provided in the results.Discussion and conclusion. The application of the developed methodology makes it possible to organize continuous monitoring of passenger flows, technical and operational indicators of the functioning of transit system and thus implement the concept of sustainable development of public transport by designing public transit supply that meets demand.
Determination method for structuring specialists skilled in motor transport in the region
Authors: Yakunin N. N. , Yakunina N. V. , Frolov O. Yu. , Khasanov I. Kh.
Published: June 2022

Introduction. The existing methodology for determining quantitative indicators of training specialists for motor transport complexes of the regions, taking into account the technological needs of economic entities, does not reflect the rules for the formation of structural characteristics of security in specialists and staff of motor transport. This methodology needs to be further developed to identify structural indicators of the human resources system. The main indicator of this structure is the ratio of the number of specialists by training levels. This article fills the gap and aims to improve the structural indicators of the training of motor transport specialists and staff. This is due to the relevance of developing an appropriate methodology.Materials and methods. Classical methods of analysis, synthesis, structural modelling, provisions of the theory of motor vehicles maintenance, methods of mathematical analysis and fundamentals of algorithms are used in the work. The obtained results are applicable for their use in improving specialists and staff training in organisations and enterprises of motor transport, regardless of their departmental subordination.Results. The main result of the work is a methodology for determining the structure of specialists skilled in motor transport in the region, differing from the known ones that it takes into account the distribution of the number of the skilled staff according to the levels of vocational higher and secondary education between motor transport and car service enterprises, regardless of the departmental subordination. The method of structural ranking of the specialists skilled in motor transport enterprise management has been developed. These results represent the scientific novelty of the study. The results of the structural distribution of specialists by levels of education have been determined, the corresponding algorithm has been developed.Discussion and conclusions. A methodological tool for determining the structure of specialists with motor transport education in the region has been developed. The application of the results of the work will make it possible to increase the validity of the state task to improve the training of specialists and motor transport staff in the regions.
Physical and mechanical properties of lightweight concrete based on gypsum binders and peat vermiculite granules
Authors: Gorkoltseva Д. С. , Kopanitsa N. O.
Published: June 2022

Introduction. An analysis of the literature and experimental data on the resource provision of the construction market has shown that the development of new and effective materials with improved quality parameters is an urgent task, and in the long term will serve as an impetus for the development of the building materials market. Currently, the peat industry in Russia is experiencing a serious decline in the extraction of peat raw materials, the reserves of which are practically inexhaustible. One of the possible ways to develop this industry in the Tomsk region can be the organisation of the production of competitive structural, heat-insulating and heat-insulating materials using local raw materials, namely lowland peat and vermiculite, which will improve the economic prestige of the region, create new enterprises and jobs.Materials and methods. The studies using the methods and tests set out in national standards were carried out. The measurement of the obtained material density was carried out in accordance with GOST 17177-94. The determination of the samples strength in compression and in bending was carried out in accordance with GOST 23789-2018. The determination of the moisture content percentage of the samples was carried out in accordance with GOST 23789-2018.Results. The results of the research made it possible to determine the basic requirements for the designed composition of lightweight concrete based on gypsum binders and peat vermiculite granules. The relationship between the strength characteristics and density of lightweight concrete has been studied, it has been established that at average density values in the range of 530-850 kg/m3, the resulting material meets the basic technical requirements of heat-insulating lightweight concrete (GOST 25820-2014).Discussion and conclusions. In the work, experimental studies determined the rational ratio of the components of lightweight concrete based on gypsum binder and peat vermiculite granules, at which the maximum value of their strength is achieved at a minimum average density. Based on the data obtained, it was found that in order to achieve the necessary physical and mechanical properties of lightweight concretes based on gypsum binders, the optimal size of peat-vermiculite granules should be no more than 5 mm.
Influence of fiber type and matrix composition on adhesive strength in fiber reinforced concrete
Authors: Pukharenko Yu. V. , Panteleev D. A. , Zhavoronkov M. I.
Published: June 2022

Introduction. The purpose of the article is to determine the influence of the steel fiber profile and the composition of the matrix on their adhesion in dispersed reinforced concrete.Materials and methods. Studies have been carried out using the test methods set out in national standards. To determine the characteristics of the adhesion strength of fibers with a matrix, an original technique developed at SPbGASU was used.Results. The degree of influence of the geometric shape of steel fibers – anchor and wave profile on the adhesion strength characteristic is determined. The adhesion strength of steel fiber with cement and concrete matrix was assessed (Cement: Sand = 1:1, Cement: Sand = 1:2 and Cement: Sand = 1:3). The influence of the volume fraction of the cement paste on the characteristic of the adhesion strength of the steel fiber with the matrix has been experimentally proven.Conclusions. The experimental data obtained confirm the effectiveness of dispersed reinforcement through the use of anchor fibers in combination with a rationally selected composition of the concrete matrix.
Modelos predictivos para la estimación de adolescentes con tendencia al alcoholismo
Authors: Salazar Fierro Fausto , Castañeda Jorge , Revelo-Aldás Marco
Published: June 2022

Se presenta un modelo de análisis que se basa en una data conformada por 16 factores que interactúan e inciden en el análisis predictivo, para la estimación de adolescentes con tendencia o no, al alcoholismo, la data consta de 521 registros a procesar.

Si bien el estudio no pretende ser concluyente, este estudio refleja la importancia de reconocer los factores psicosociales protectores en el diseño e implementación de programas de promoción y prevención asociadas al consumo responsable de alcohol y de conducta no violenta con adolescentes desde una perspectiva salutogénica
Current issues of taxation of certain transactions of non-profit organizations in Ukraine
Authors: Chyzhevska L.V. , Zatoka T.V.
Published: June 2022

Non-profit institutions have an important role to play in ensuring the proper and effective performance of the social function of the state. Despite the fact that non-profit organizations fulfill a social mission in society, they are very vulnerable to illegal actions. Research on non-profit organizations is most often carried out in terms of determining the role of non-profit organizations, tax issues are ignored. The article covers topical issues of taxation of certain operations of non-profit organizations in Ukraine. Differences in the formation and taxation of non-profit organizations in Ukraine and in some other countries are identified. It is determined that due to difficulties in obtaining financial and non-financial resources, non-profit organizations may resort to transactions that determine the commercial purpose, and accordingly, there are questions of ambiguity in the interpretation of such transactions in the field of tax law. The article focuses on the operations of leasing property, investing in a deposit account, providing advertising services. We believe that the income of non-profit enterprises should be generated exclusively from sources that are mainly related to their core business. Therefore, changes and approaches to accounting are needed. Public aid organizations are required to adhere to stricter rules (related to transparency) than all other non-governmental organizations. Clear procedures for cooperation and funding need to be developed on the basis of well-established legal norms, and reporting provisions should be simple and clear.