bluuebunny/crossref_metadata_2025 huggingface dataset:
Inflammaging and Vascular Function in Metabolic Syndrome: The Role of Hyperuricemia
Authors: Laučytė-Cibulskienė Agnė , Smaliukaitė Monika , Dadonienė Jolanta , Čypienė Alma , Mikolaitytė Jurgita , Ryliškytė Ligita , Laucevičius Aleksandras , Badarienė Jolita
Published: March 2022

Background and Objectives: Early vascular aging determines a more rapid course of age-related arterial changes. It may be induced by a proinflammatory state, caused by hyperuricemia and metabolic syndrome and their interrelationship. However, the impact of serum uric acid (SUA) on early arterial stiffening and vascular function remains uncertain. Materials and Methods: A total of 696 participants (439 women aged 50–65 and 257 men aged 40–55) from the Lithuanian High Cardiovascular Risk (LitHiR) primary prevention program were enrolled in the study. They underwent anthropometric measurements and laboratory testing along with arterial parameters’ evaluation. Quality carotid stiffness (QCS), carotid-radial pulse wave velocity (crPWV), carotid-femoral pulse wave velocity (cfPWV), flow-mediated dilatation (FMD), and carotid intima-media thickness (CIMT) were registered. Results: We found that hyperuricemia was significantly associated with inflammation, registered by high-sensitivity C-reactive protein in both sexes. A very weak but significant association was observed between cfPWV and SUA in men and in women, while, after adjusting for risk factors, it remained significant only in women. A positive, weak, but significant association was also observed for QCS, both right and left in women. No relationship was observed between crPWV, FMD, CIMT, and SUA.
Acquired Hemophilia A: A Permanent Challenge for All Physicians
Authors: Nowak Knut M. , Carpinteiro Alexander , Szalai Cynthia , Saner Fuat H.
Published: March 2022

Acquired hemophilia A (AHA) is a rare disease with a prevalence in Europe of 1.5 per million. This diagnosis is significantly delayed in about one-third of all cases, leading to deferred treatment. The main signs of AHA are spontaneous bleeding seen in about two-thirds of all patients. AHA can be lethal in 20% of all symptomatic cases. This patient population’s main standard laboratory finding is a prolonged aPTT (activated prothrombin Time) with otherwise normal coagulation results. In addition, antibodies against FVIII (in Bethesda Units) and a quantitative reduction of FVIII activity are necessary to confirm AHA. The therapy of acute bleeding related to AHA is based on the following main principles: Pharmacologic control of the bleeding is of absolute importance. It can be achieved by administering either recombinant activated FVIIa “bypass therapy”; activated prothrombin complex; or Emicizumab, a bispecific monoclonal antibody. Eradication of the FVIII antibodies should be initiated simultaneously. The combination of steroids with cyclophosphamide leads to the highest eradication rates. Causes of AHA may be related to neoplasms, autoimmune diseases, and pregnancy. We report on a patient who underwent four surgical procedures before the diagnosis of AHA was established.
Localization of the Swainsonine-Producing Chaetothyriales Symbiont in the Seed and Shoot Apical Meristem in Its Host Ipomoea carnea
Authors: Neyaz Marwa , Gardner Dale , Creamer Rebecca , Cook Daniel
Published: March 2022

Several species of fungi from the orders Chaetothyriales and Pleosporales have been reported to produce swainsonine and be associated as symbionts with plants of the Convolvulaceae and Fabaceae, respectively. An endosymbiont belonging to the Chaetothyriales produces swainsonine and grows as an epibiont on the adaxial leaf surfaces of Ipomoea carnea, but how the symbiont passes through plant growth and development is unknown. Herein, different types of microscopy were used to localize the symbiont in seeds and in cross sections of plant parts. The symbiont was found in several tissues including the hilum, the sclereids, and the hypocotyl of seeds. In five-day old seedlings and mature plants, the symbiont was found in the shoot apical meristem (SAM) and the adaxial surface of immature folded leaves. The mycelia generally formed a close association with peltate glandular trichomes. This report provides further data explaining the relationship between the seed transmitted Chaetothyriales symbiont and Ipomoea carnea. These results provide a possible explanation for how this symbiont, and others like Periglandula may persist and are transmitted over time.
The “Dark Side” of Picocyanobacteria: Life as We Do Not Know It (Yet)
Authors: Callieri Cristiana , Cabello-Yeves Pedro J. , Bertoni Filippo
Published: March 2022

Picocyanobacteria of the genus Synechococcus (together with Cyanobium and Prochlorococcus) have captured the attention of microbial ecologists since their description in the 1970s. These pico-sized microorganisms are ubiquitous in aquatic environments and are known to be some of the most ancient and adaptable primary producers. Yet, it was only recently, and thanks to developments in molecular biology and in the understanding of gene sequences and genomes, that we could shed light on the depth of the connection between their evolution and the history of life on the planet. Here, we briefly review the current understanding of these small prokaryotic cells, from their physiological features to their role and dynamics in different aquatic environments, focussing particularly on the still poorly understood ability of picocyanobacteria to adapt to dark conditions. While the recent discovery of Synechococcus strains able to survive in the deep Black Sea highlights how adaptable picocyanobacteria can be, it also raises more questions—showing how much we still do not know about microbial life. Using available information from brackish Black Sea strains able to perform and survive in dark (anoxic) conditions, we illustrate how adaptation to narrow ecological niches interacts with gene evolution and metabolic capacity.
Raman Microscopic Identification of Microorganisms on Metal Surfaces via Support Vector Machines
Authors: Tewes Thomas J. , Kerst Mario , Platte Frank , Bockmühl Dirk P.
Published: March 2022

An easy, inexpensive, and rapid method to identify microorganisms is in great demand in various areas such as medical diagnostics or in the food industry. In our study, we show the development of several predictive models based on Raman spectroscopy combined with support vector machines (SVM) for 21 species of microorganisms. The microorganisms, grown under standardized conditions, were placed on a silver mirror slide to record the data for model development. Additional data was obtained from microorganisms on a polished stainless-steel slide in order to validate the models in general and to assess possible negative influences of the material change on the predictions. The theoretical prediction accuracies for the most accurate models, based on a five-fold cross-validation, are 98.4%. For practical validation, new spectra (from stainless-steel surfaces) have been used, which were not included in the calibration data set. The overall prediction accuracy in practice was about 80% and the inaccurate predictions were only due to a few species. The development of a database provides the basis for further investigations such as the application and extension to single-cell analytics and for the characterization of biofilms.
Development of a Nuclear Magnetic Resonance Method and a Near Infrared Calibration Model for the Rapid Determination of Lipid Content in the Field Pea (Pisum sativum)
Authors: Addo Philip Wiredu , Ossowski Philip , MacPherson Sarah , Gravel Andrée E. , Kaur Rajvinder , Hoyos-Villegas Valerio , Singh Jaswinder , Orsat Valérie , Dumont Marie-Josée , Lefsrud Mark
Published: March 2022

Pisum sativum is a leguminous crop suitable for cultivation worldwide. It is used as a forage or dried seed supplement in animal feed and, more recently, as a potential non-traditional oilseed. This study aimed to develop a low-cost, rapid, and non-destructive method for analyzing pea lipids with no chemical modifications that would prove superior to existing destructive solvent extraction methods. Different pea accession seed samples, prepared as either small portions (0.5 mm2) of endosperm or ground pea seed powder for comparison, were subjected to HR-MAS NMR analyses and whole seed samples underwent NIR analyses. The total lipid content ranged between 0.57–3.45% and 1.3–2.6% with NMR and NIR, respectively. Compared to traditional extraction with butanol, hexane-isopropanol, and petroleum ether, correlation coefficients were 0.77 (R2 = 0.60), 0.56 (R2 = 0.47), and 0.78 (R2 = 0.62), respectively. Correlation coefficients for NMR compared to traditional extraction increased to 0.97 (R2 = 0.99) with appropriate correction factors. PLS regression analyses confirmed the application of this technology for rapid lipid content determination, with trends fitting models often close to an R2 of 0.95. A better robust NIR quantification model can be developed by increasing the number of samples with more diversity.
Chloroaluminate Ionic Liquid Immobilized on Magnetic Nanoparticles as a Heterogeneous Lewis Acidic Catalyst for the Friedel–Crafts Sulfonylation of Aromatic Compounds
Authors: Nguyen Ngoc-Lan Thi , Nguyen Quoc-Anh , Le Tien Khoa , Luu Thi Xuan Thi , Tran Kim-Ngan Thi , Pham Phuoc-Bao
Published: March 2022

Chloroaluminate ionic liquid bound on magnetic nanoparticles (Fe3O4@O2Si[PrMIM]Cl·AlCl3) was prepared and used as a heterogenous Lewis acidic catalyst for the Friedel–Crafts sulfonylation of aromatic compounds with sulfonyl chlorides or p-toluenesulfonic anhydride. The catalyst’s stability, efficiency, easy recovery, and high recyclability without considerable loss of catalytic capability after four recycles were evidence of its advantages. Furthermore, the stoichiometry, wide substrate scope, short reaction time, high yield of sulfones, and solvent-free reaction condition also made this procedure practical, ecofriendly, and economical.
The Effects of Side-Chain Configurations of a Retro–Inverso-Type Inhibitor on the Human T-Cell Leukemia Virus (HTLV)-1 Protease
Authors: Awahara Chiyuki , Oku Daiki , Furuta Saki , Kobayashi Kazuya , Teruya Kenta , Akaji Kenichi , Hattori Yasunao
Published: March 2022

In this study, the effects of side-chain configurations of D-Ile residues of a retro–inverso (RI)-type inhibitor on the human T-cell leukemia virus type 1 (HTLV-1) protease containing a hydroxyethylamine dipeptide isostere were clarified. Prior to evaluation using the RI-type inhibitor, the effects of side-chain configurations of Ile residues of the substrate peptide on the HTLV-1 protease were examined to estimate the influence of side-chain configurations on enzyme activity. Based on the estimation of the influence of side-chain configurations on protease affinity, the RI-type inhibitors containing a D-allo-Ile residue in the corresponding substrate sequence, instead of a D-Ile residue, were synthesized via 9-fluorenylmethoxycarbonyl-based solid-phase peptide synthesis. Refolded recombinant HTLV-1 protease (1-116, L40I) was used for the simple and short evaluation of the inhibitory activities of the synthesized RI-type inhibitors. The results clearly indicated that mimicking the whole topology, comprising both the main- and side-chain structures of the parent inhibitor, is effective for the design of potent RI-modified protease inhibitors.
Ribes fasciculatum Ameliorates High-Fat-Diet-Induced Obesity by Elevating Peripheral Thermogenic Signaling
Authors: Lee Yuna , Park Yeo Jin , Lee Bonggi , Park Eunkuk , Kim Hail , Choi Chun Whan , Kim Min Soo
Published: March 2022

Ribes fasciculatum has been consumed as a food and as a traditional medicine for treating autoimmune diseases and aging in diverse countries. A previous study showed that a mixture of Ribes fasciculatum and Cornus officinalis prohibited adipocyte differentiation and lipid accumulation in preadipocytes and suppressed diet-induced obesity. Nevertheless, the mechanism of R. fasciculatum to regulate energy homeostasis solely through thermogenic signaling remains unclear. Thus, we investigated its effects on energy homeostasis using R. fasciculatum fed to C57BL/6 mice with a 45% high-fat diet. Chronic consumption of R. fasciculatum decreased the body weight of obese mice with increasing food intakes and improved metabolic-syndrome-related phenotypes. Therefore, we further tested its thermogenic effects. Cold chamber experiments and qPCR studies indicated that R. fasciculatum elevated thermogenic signaling pathways, demonstrated by increased body temperature and uncoupling protein 1 (UCP1) signaling in the white and brown adipose tissues. Afzelin is one major known compound derived from R. fasciculatum. Hence, the isolated compound afzelin was treated with preadipocytes and brown adipocytes for cell viability and luciferase assay, respectively, to further examine its thermogenic effect. The studies showed that the response of afzelin was responsible for cell viability and the increased UCP1. In conclusion, our data indicated that R. fasciculatum elevated peripheral thermogenic signaling through increased UCP1 via afzelin activation and ameliorated diet-induced obesity.
Hydrothermal CO2 Reduction by Glucose as Reducing Agent and Metals and Metal Oxides as Catalysts
Authors: Chinchilla Maira I. , Mato Fidel A. , Martín Ángel , Bermejo María D.
Published: March 2022

High-temperature water reactions to reduce carbon dioxide were carried out by using an organic reductant and a series of metals and metal oxides as catalysts, as well as activated carbon (C). As CO2 source, sodium bicarbonate and ammonium carbamate were used. Glucose was the reductant. Cu, Ni, Pd/C 5%, Ru/C 5%, C, Fe2O3 and Fe3O4 were the catalysts tested. The products of CO2 reduction were formic acid and other subproducts from sugar hydrolysis such as acetic acid and lactic acid. Reactions with sodium bicarbonate reached higher yields of formic acid in comparison to ammonium carbamate reactions. Higher yields of formic acid (53% and 52%) were obtained by using C and Fe3O4 as catalysts and sodium bicarbonate as carbon source. Reactions with ammonium carbamate achieved a yield of formic acid up to 25% by using Fe3O4 as catalyst. The origin of the carbon that forms formic acid was investigated by using NaH13CO3 as carbon source. Depending on the catalyst, the fraction of formic acid coming from the reduction of the isotope of sodium bicarbonate varied from 32 to 81%. This fraction decreased in the following order: Pd/C 5% > Ru/C 5% > Ni > Cu > C ≈ Fe2O3 > Fe3O4.
Apis mellifera syriaca Venom: Evaluation of Its Anticoagulant Effect, Proteolytic Activity, and Cytotoxicity along with Its Two Main Compounds—MEL and PLA2—On HeLa Cancer Cells
Authors: Yaacoub Carole , Wehbe Rim , Salma Yahya , El-Obeid Dany , El Bersaoui Romeo , Coutard Bruno , Fajloun Ziad
Published: March 2022

Bee venom (BV) is one of the most remarkable natural products that has been a subject of studies since ancient times. Recent studies have shown that Apis mellifera syriaca venom possesses antibacterial as well as cytotoxic effects on cancer cell lines. The venom contains a variety of bioactive molecules—mainly melittin (MEL) and phospholipase A2 (PLA2), as well as other compounds that are not well characterized. In this work, we continue the biological characterization of A. mellifera syriaca venom by testing its anticoagulant effect on human plasma using the prothrombin time (PT) test, as well as assessing its proteolytic activity. In addition, the cytotoxicity of the crude venom—and of its two main components, MEL and PLA2—was tested on HeLa cancer cell lines for the first time. The results obtained showed the capacity of A. mellifera syriaca venom to increase clotting time, thereby proving its anticoagulant effect. Moreover, the venom did not demonstrate a significant proteolytic activity unless administrated at concentrations ≥ 5 mg/mL. Finally, we showed that crude A. mellifera syriaca venom, along with MEL, exhibit a strong in vitro cytotoxic effect on HeLa cancer cell lines, even at low concentrations. In summary, our findings could serve as a basis for the development of new natural-based drug candidates in the therapeutic field.
Application of Rhamnolipids as Dispersing Agents for the Fabrication of Composite MnO2-Carbon Nanotube Electrodes for Supercapacitors
Authors: Yang Wenjuan , Liang Wenyu , Zhitomirsky Igor
Published: March 2022

The high theoretical capacitance of MnO2 renders it a promising material for the cathodes of asymmetric supercapacitors. The good dispersion of MnO2 and conductive additives in a nanocomposite electrode is a key factor for efficient electrode performance. This article describes, for the first time, the application of rhamnolipids (RL) as efficient natural biosurfactants for the fabrication of nanocomposite MnO2-carbon nanotube electrodes for supercapacitors. RL act as co-dispersants for MnO2 and carbon nanotubes and facilitate their efficient mixing, which allows for advanced capacitive properties at an active mass of 40 mg cm−2 in Na2SO4 electrolytes. The highest capacitance obtained from the cyclic voltammetry data at a scan rate of 2 mV s−1 is 8.10 F cm−2 (202.6 F g−1). The highest capacitance obtained from the galvanostatic charge–discharge data at a current density of 3 mA cm−2 is 8.65 F cm−2 (216.16 F g−1). The obtained capacitances are higher than the capacitances of MnO2-based electrodes of the same active mass reported in the literature. The approach developed in this investigation is simple compared to other techniques used for the fabrication of electrodes with high active mass. It offers advantages of using a biocompatible RL biosurfactant.
Coagulation Behavior of Antimony Oxyanions in Water: Influence of pH, Inorganic and Organic Matter on the Physicochemical Characteristics of Iron Precipitates
Authors: Inam Muhammad Ali , Lee Kang Hoon , Soni Hira Lal , Mangi Kashif Hussain , Channa Abdul Sami , Khan Rizwan , Wie Young Min , Lee Ki Gang
Published: March 2022

The presence of inorganic and organic substances may alter the physicochemical properties of iron (Fe) salt precipitates, thereby stabilizing the antimony (Sb) oxyanions in potable water during the chemical treatment process. Therefore, the present study aimed to examine the surface characteristics, size of Fe flocs and coagulation performance of Sb oxyanions under different aqueous matrices. The results showed that surface properties of Fe flocs significantly varies with pH in both Sb(III, V) suspensions, thereby increasing the mobility of Sb(V) ions in alkaline conditions. The negligible change in surface characteristics of Fe flocs was observed in pure water and Sb(III, V) suspension at pH 7. The key role of Van der Waals forces of attraction as well as hydration force in the aggregation of early formed flocs were found, with greater agglomeration capability at higher more ferric chloride dosage. The higher Sb(V) loading decreased the size of Fe flocs and reversed the surface charge of precipitates, resulting in a significant reduction in Sb(V) removal efficiency. The competitive inhibition effect on Sb(III, V) removal was noticed in the presence of phosphate anions, owing to lowering of ζ-potential values towards more negative trajectory. The presence of hydrophobic organic matter (humic acid) significantly altered the surface characteristics of Fe flocs, thereby affecting the coagulation behavior of Sb in water as compared to the hydrophilic (salicylic acid). Overall, the findings of this research may provide a new insight into the variation in physicochemical characteristics of Fe flocs and Sb removal behavior in the presence of inorganic and organic compounds during the drinking water treatment process.
Development of Improved High-Performance Liquid Chromatography Method for the Determination of Residual Caprylic Acid in Formulations of Human Immunoglobulins
Authors: Štimac Adela , Kurtović Tihana , Pavlović Nediljko , Halassy Beata
Published: March 2022

Quality control of human immunoglobulin formulations produced by caprylic acid precipitation necessitates a simple, rapid, and accurate method for determination of residual caprylic acid. A high-performance liquid chromatography method for that purpose was developed and validated. The method involves depletion of immunoglobulins, the major interfering components that produce high background noise, by precipitation with acetonitrile (1:1, v/v). Chromatographic analysis of caprylic acid, preserved in supernatant with no loss, was performed using a reverse-phase C18 column (2.1 × 150 mm, 3 μm) as a stationary phase and water with 0.05% TFA–acetonitrile (50:50, v/v) as a mobile phase at a flow rate of 0.2 mL/min and run time of 10 min. The developed method was successfully validated according to the ICH guidelines. The validation parameters confirmed that method was linear, accurate, precise, specific, and able to provide excellent separation of peaks corresponding to caprylic acid and the fraction of remaining immunoglobulins. Furthermore, a 24−1 fractional factorial design was applied in order to test the robustness of developed method. As such, the method is highly suitable for the quantification of residual caprylic acid in formulations of human immunoglobulins for therapeutic use, as demonstrated on samples produced by fractionation of convalescent anti-SARS-CoV-2 human plasma at a laboratory scale. The obtained results confirmed that the method is convenient for routine quality control.
A Narrative Review of Sulfur Compounds in Whisk(e)y
Authors: Wanikawa Akira , Sugimoto Toshikazu
Published: March 2022

The production process of whisky consists of malting, mashing, fermentation, distillation and maturation. Sulfur volatile compounds generated during this process have long attracted interest because they influence quality in general. More than forty compounds have been reported: they are formed during malting, fermentation, and distillation, but some may decrease in concentration during distillation and maturation. In sensory analysis, sulfur characteristics are described as sulfury, meaty, cereal, feinty, and vegetable, among others. Their contribution to overall quality depends on their concentration, with a positive contribution at low levels, but a negative contribution at high levels. Chemical analyses of sulfur volatiles have been developed by using sulfur-selective detectors and multi-dimensional gas chromatography to overcome the numerous interferences from the matrix. Formation pathways, thresholds, and contribution have not been elucidated completely; therefore, methods for integrating diverse data and knowledge, as well as novel technical innovations, will be needed to control sulfur volatiles in the future.
Preparation of Thioaminals in Water
Authors: Cavaca Lídia A. S. , Gomes Rafael F. A. , Afonso Carlos A. M.
Published: March 2022

The presence of sulfur–carbon bonds is transversal to several areas of chemistry, e.g., drug discovery, materials, and chemical biology. However, a lack of efficient and sustainable procedures for the preparation of thioaminals, the N,S-analogues of O,O-acetals, contributes to this functional group often being overlooked by the scientific community. In this work is described the formation of thioaminals in water promoted by copper(II) triflate.
Isolation, Structural Characterization and Macrophage Activation Activity of an Acidic Polysaccharide from Raspberry Pulp
Authors: Yang Yongjing , Yin Xingxing , Zhang Dejun , Lu Jie , Wang Xuehong
Published: March 2022

The discovery of safe and effective plant polysaccharides with immunomodulatory effects has become a research hotspot. Raspberry is an essential commercial fruit and is widely distributed, cultivated, and consumed worldwide. In the present study, a homogeneous acidic polysaccharide (RPP-2a), with a weight-average molecular weight (Mw) of 55582 Da, was isolated from the pulp of raspberries through DEAE-Sepharose Fast Flow and Sephadex G-200 chromatography. RPP-2a consisted of rhamnose, arabinose, galactose, glucose, xylose, galacturonic acid and glucuronic acid, with a molar ratio of 15.4:9.6:7.6:3.2:9.1:54.3:0.8. The results of Fourier transform infrared spectroscopy (FT-IR), gas chromatography-mass spectrometer (GC-MS), 1D-, and 2D-nuclear magnetic resonance (NMR) analyses suggested that the backbone of RPP-2a was primarily composed of →2)-α-L-Rhap-(1→, →2,4)-α-L-Rhap-(1→, →4)-α-D-GalAp-(1→, and →3,4)-α-D-Glcp-(1→ sugar moieties, with side chains of α-L-Araf-(1→, α-L-Arap-(1→, and β-D-Galp-(1→3)-β-D-Galp-(1→ residues linked to the O-4 band of rhamnose and O-3 band of glucose residues. Furthermore, RPP-2a exhibited significant macrophage activation activity by increasing the production of nitric oxide (NO), tumor necrosis factor-α (TNF-α), interleukin-6 (IL-6), interleukin-1β (IL-1β), and the expression of inducible nitric oxide synthase (iNOS) and cytokines at the transcriptional level in RAW264.7 cells. Overall, the results indicate that RPP-2a can be utilized as a potential natural immune-enhancing agent.
Chemical Composition, Biological Activities and In Silico Analysis of Essential Oils of Three Endemic Prangos Species from Turkey
Authors: Zengin Gokhan , Mahomoodally Mohamad Fawzi , Yıldıztugay Evren , Jugreet Sharmeen , Khan Shafi Ullah , Dall’Acqua Stefano , Mollica Adriano , Bouyahya Abdelhakim , Montesano Domenico
Published: March 2022

In this study, the essential oils (EOs) obtained from three endemic Prangos species from Turkey (P. heyniae, P. meliocarpoides var. meliocarpoides, and P. uechtritzii) were studied for their chemical composition and biological activities. β-Bisabolenal (12.2%) and caryophyllene oxide (7.9%) were the principal components of P. heyniae EO, while P. meliocarpoides EO contained sabinene (16.7%) and p-cymene (13.2%), and P. uechtritzii EO contained p-cymene (24.6%) and caryophyllene oxide (19.6%), as the most abundant components. With regard to their antioxidant activity, all the EOs were found to possess free radical scavenging potential demonstrated in both DPPH and ABTS assays (0.43–1.74 mg TE/g and 24.18–92.99 mg TE/g, respectively). Additionally, while no inhibitory activity was displayed by P. meliocarpoides and P. uechtritzii EOs against both cholinesterases (acetyl- and butyryl-cholinesterases). Moreover, all the EOs were found to act as inhibitors of tyrosinase (46.34–69.56 mg KAE/g). Molecular docking revealed elemol and α-bisabolol to have the most effective binding affinity with tyrosinase and amylase. Altogether, this study unveiled some interesting biological activities of these EOs, especially as natural antioxidants and tyrosinase inhibitors and hence offers stimulating prospects of them in the development of anti-hyperpigmentation topical formulations.
The PM6-FGC Method: Improved Corrections for Amines and Amides
Authors: Ríos-García Martiño , Fernández Berta , Rodríguez-Otero Jesús , Cabaleiro-Lago Enrique M. , Vázquez Saulo A.
Published: March 2022

Recently, we reported a new approach to develop pairwise analytical corrections to improve the description of noncovalent interactions, by approximate methods of electronic structures, such as semiempirical quantum mechanical (SQM) methods. In particular, and as a proof of concept, we used the PM6 Hamiltonian and we named the method PM6-FGC, where the FGC acronym, corresponding to Functional Group Corrections, emphasizes the idea that the corrections work for specific functional groups rather than for individual atom pairs. The analytical corrections were derived from fits to B3LYP-D3/def2-TZVP (reference). PM6 interaction energy differences, evaluated for a reduced set of small bimolecular complexes, were chosen as representatives of saturated hydrocarbons, carboxylic, amine and, tentatively, amide functional groups. For the validation, the method was applied to several complexes of well-known databases, as well as to complexes of diglycine and dialanine, assuming the transferability of amine group corrections to amide groups. The PM6-FGC method showed great potential but revealed significant inaccuracies for the description of some interactions involving the –NH2 group in amines and amides, caused by the inadequate selection of the model compound used to represent these functional groups (an NH3 molecule). In this work, methylamine and acetamide are used as representatives of amine and amide groups, respectively. This new selection leads to significant improvements in the calculation of noncovalent interactions in the validation set.
Dietetic-Led Nutrition Interventions in Patients with COVID-19 during Intensive Care and Ward-Based Rehabilitation: A Single-Center Observational Study
Authors: Terblanche Ella , Hills Jessica , Russell Edie , Lewis Rhiannon , Rose Louise
Published: March 2022

Background: In this study, a report of dietitian-led nutrition interventions for patients with COVID-19 during ICU and ward-based rehabilitation is provided. As knowledge of COVID-19 and its medical treatments evolved through the course of the pandemic, dietetic-led interventions were compared between surge 1 (S1) and surge 2 (S2). Methods: A prospective observational study was conducted of patients admitted to the ICU service in a large academic hospital (London, UK). Clinical and nutrition data were collected during the first surge (March–June 2020; n = 200) and the second surge (November 2020–March 2021; n = 253) of COVID-19. Results: A total of 453 patients were recruited. All required individualized dietetic-led interventions during ICU admission as the ICU nutrition protocol did not meet nutritional needs. Feed adjustments for deranged renal function (p = 0.001) and propofol calories (p = 0.001) were more common in S1, whereas adjustment for gastrointestinal dysfunction was more common in S2 (p = 0.001). One-third of all patients were malnourished on ICU admission, and all lost weight in ICU, with a mean (SD) total percentage loss of 8.8% (6.9%). Further weight loss was prevented over the remaining hospital stay with continued dietetic-led interventions. Conclusions: COVID-19 patients have complex nutritional needs due to malnutrition on admission and ongoing weight loss. Disease complexity and evolving nature of medical management required multifaceted dietetic-led nutritional strategies, which differed between surges.
Pre-Pregnancy Body Mass Index and Risk of Macrosomia and Large for Gestational Age Births with Gestational Diabetes Mellitus as a Mediator: A Prospective Cohort Study in Central China
Authors: Song Xinli , Shu Jing , Zhang Senmao , Chen Letao , Diao Jingyi , Li Jinqi , Li Yihuan , Wei Jianhui , Liu Yiping , Sun Mengting , Wang Tingting , Qin Jiabi
Published: March 2022

This study aimed to examine the risk of macrosomia and large for gestational age (LGA) births in relation to maternal pre-pregnancy body mass index (BMI) status mediated through gestational diabetes mellitus (GDM). This prospective study included 34,104 singleton pregnancies at 8–14 weeks of gestation. The interesting outcomes were macrosomia (≥4000 g) and LGA (≥90th percentile). Mediation analyses were conducted using log-binomial regression adjusted for age, education, parity, fetal sex, and gestational weight gain. The proportion mediated was estimated based on the risk difference scale, and the E-value was utilized to assess potential confounders. Overall, 15.9% of women had GDM, and there were 4.0% macrosomia and 9.9% LGA births. The proportion mediated by GDM on macrosomia was up to 40% among obese women, and the estimate of the total effect was 6.18 (95% CI: 5.26–7.26), of the natural direct effect was 4.10 (95% CI: 3.35–4.99), and of the natural indirect effect was 1.51 (95% CI: 1.31–1.76). Likewise, among overweight women, the proportion mediated by GDM on macrosomia was up to 40%. Furthermore, consistent findings were evident for the outcome of LGA births. Pre-pregnancy overweight/obesity increased the risk of macrosomia and LGA births independently and partly mediated by GDM.
On Directly Modulated Reflective Semiconductor Optical Amplifier with Assistance of Birefringent Fiber Loop
Authors: Karadimoglou Fokion N. , Zoiros Kyriakos E. , Rizou Zoe V. , Hatziefremidis Antonios
Published: March 2022

Reflective Semiconductor Optical Amplifiers (RSOAs) are essential devices for the development of new generation networks that rely on the convergence of optical and RF communications. Despite their proven potential for direct modulation, RSOAs’ electro-optic response is limited by their finite bandwidth, which hinders their employment both for signal amplification and modulation at the data rates envisioned by the target applications. In this paper, we elaborate on exploiting a Birefringent Fiber Loop (BFL) to enhance the operation of RSOAs as intensity modulators. We apply a mathematically and computationally reduced model to simulate the RSOA response in the time domain, and correlate it with that of the BFL in the frequency domain. We validate the model’s predictions by an extensive comparison of the simulation against experimental results. The reasonable theoretical findings allow us to establish the employed model as an efficient tool for describing electrically driven RSOA operation and its improvement by means of optical notch filtering. Furthermore, we evaluate and quantify the performance of the scheme and the potential range of RSOA direct modulation capability extension enabled by the BFL, which complies with the experimentally observed trends. The outcomes of this thorough study highlight the BFL supportive role in rendering feasible RSOAs’ direct modulation at data rates beyond those deemed possible by their nominal modulation bandwidth.
Design and System Evaluation of Mixed Waste Plastic Gasification Process Based on Integrated Gasification Combined Cycle System
Authors: Xu Hui , Shi Bin
Published: March 2022

Plastic products are widely used due to their superior performance, but there are still limitations in the current methods and technologies for recycling and processing of waste plastics, resulting in a huge wasting of resources and environmental pollution. The element composition of waste plastics determines its great gasification potential. In this paper, three different waste plastic gasification processes are designed in a process simulator based on the conventional Integrated Gasification Combined Cycle (IGCC) system to achieve waste conversion and utilization as well as carbon capture. Design 1 is based on the cryogenic air separation (CAS) process to obtain oxygen, which is sent to the gasifier together with steam and pretreated waste plastics. The synthesis gas is purified and synthesized into methanol, and the residual gas is passed to the gas turbine and steam turbine to achieve multiple production of heat, electricity, and methanol. Design 2 uses a Vacuum Pressure Swing Adsorption (VPSA) process to produce oxygen, which reduces the energy consumption by 56.3% compared to Design 1. Design 3 adds a calcium-looping (CaL) reaction coupled with a steam conversion reaction to produce high-purity hydrogen as a product, while capturing the generated CO2 to improve the conversion rate of the reaction.
Evaluation of Portable Vibrational Spectroscopy Sensors as a Tool to Detect Black Cumin Oil Adulteration
Authors: Menevseoglu Ahmed
Published: March 2022

Black cumin oil adulteration has become a concern because it has numerous health benefits and a high price. Therefore, a simple, non-destructive, and rapid method to identify adulterations in black seed oil is necessary to protect the quality of the oils. This study aimed to perform a non-invasive method to authenticate black cumin oil by portable FT-NIR, FT-MIR, and Raman spectrometers. Spectra were collected with portable devices and analyzed using Soft Independent Modelling of Class Analogy (SIMCA) to generate a classification model to identify pure black cumin oil and partial least squares regression (PLSR) to predict the adulterant levels. For confirmation, the fatty acid profile of the oils was determined by gas chromatography (GC). SIMCA and PLSR models provided a very high performance in detecting adulterated samples in all portable units. These portable units showed great potential for rapid and non-destructive monitoring to identify adulterated black cumin oils.
Macroscopic Chop Mark Identification on Archaeological Bone: An Experimental Study of Chipped Stone, Ground Stone, Copper, and Bronze Axe Heads on Bone
Authors: Okaluk Tiffany R. , Greenfield Haskel J.
Published: March 2022

This paper presents a new macroscopic method for identifying chop marks on archaeological faunal assemblages and highlights the major differences in the morphology of chop marks created by stone and metal axes. The method provides macroscopic criteria that aid in the identification of both complete and incomplete chop mark types as well as the raw material of the axe. Experiments with modern stone (chipped and ground) and metal (copper and bronze) axes found that the degree of fragmentation within a chop mark is related to both the width and sharpness of the axe and can be classed on a scale from 1–5 using a variety of criteria. The experiments demonstrate that sharp chipped stone axes are fragile (often break upon impact) and do not create clean and well-defined chop marks. Ground stone axes are more durable but tend to create very fragmented chop marks without a clean cut (sheared) surface. Unalloyed copper metal axes can create sheared chopped surfaces; however, the relatively soft metal creates more crushing at the point of entry than bronze axes. In contrast, bronze axes are durable and create chop marks with exceptionally low rates of fragmentation resulting in a clean-cut sheared surface that extends into the bone for more than 3 mm. The method is applied to the faunal assemblage from the Early Bronze Age site of Göltepe, Turkey to determine whether the chop marks on bones were made by stone or metal axes at this early metal processing settlement. The results suggest that many of the chop marks were made by metal implements (e.g., axes). Hence, this method provides another means to monitor the adoption rates of new raw materials at a time when both metal and stone axes coexisted.
Comparative Evaluation for Tracking the Capability of Solar Cell Malfunction Caused by Soil Debris between UAV Video versus Photo-Mosaic
Authors: Hwang Young-Seok , Schlüter Stephan , Park Seong-Il , Um Jung-Sup
Published: March 2022

Monitoring the malfunction of the solar cells (for instance, 156 mm by 156 mm) caused by the soil debris requires a very low flight altitude when taking aerial photos, utilizing the autopilot function of unmanned aerial vehicle (UAV). The autopilot flight can only operate at a certain level of altitude that can guarantee collision avoidance for flight obstacles (for instance, power lines, trees, buildings) adjacent to the place where the solar panel is installed. For this reason, aerial photos taken by autopilot flight capture unnecessary objects (surrounding buildings and roads) around the solar panel at a tremendous level. Therefore, the autopilot-based thermal imaging causes severe data redundancy with very few matched key-points around the malfunctioned solar cells. This study aims to explore the tracking capability on soil debris defects in solar cell scale between UAV video versus photo-mosaic. This study experimentally validated that the video-based thermal imaging can track the thermal deficiency caused by the malfunction of the solar cell at the level of the photo-mosaic in terms of correlation of thermal signatures (0.98–0.99), detection on spatial patterns (81–100%), and distributional property (90–95%) with 2.5–3.4 times more matched key-points on solar cells. The results of this study could serve as a valuable reference for employing video stream in the process of investigating soil debris defects in solar cell scale.
Integrating Remote Sensing and Meteorological Data to Predict Wheat Stripe Rust
Authors: Ruan Chao , Dong Yingying , Huang Wenjiang , Huang Linsheng , Ye Huichun , Ma Huiqin , Guo Anting , Sun Ruiqi
Published: March 2022

Wheat stripe rust poses a serious threat to wheat production. An effective prediction method is important for food security. In this study, we developed a prediction model for wheat stripe rust based on vegetation indices and meteorological features. First, based on time-series Sentinel-2 remote sensing images and meteorological data, wheat phenology (jointing date) was estimated using the harmonic analysis of time-series combined with average cumulative temperature. Then, vegetation indices were extracted based on phenological information. Meteorological features were screened using correlation analysis combined with independent t-test analysis. Finally, a random forest (RF) was used to construct a prediction model for wheat stripe rust. The results showed that the RF model using the input combination (phenological information-based vegetation indices and meteorological features) produced a higher prediction accuracy and a kappa coefficient of 88.7% and 0.772, respectively. The prediction model using phenological information-based vegetation indices outperformed the prediction model using single-date image-based vegetation indices, and the overall accuracy improved from 62.9% to 78.4%. These results indicated that the method combining phenological information-based vegetation indices and meteorological features can be used for wheat stripe rust prediction. The results of the prediction model can provide guidance and suggestions for disease prevention in the study area.
Towards Consistent Soil Moisture Records from China’s FengYun-3 Microwave Observations
Authors: Wang Guojie , Ma Xiaowen , Hagan Daniel Fiifi Tawia , Schalie Robin van der , Kattel Giri , Ullah Waheed , Tao Liangliang , Miao Lijuan , Liu Yi
Published: March 2022

Soil moisture plays an essential role in the land-atmosphere interface. It has become necessary to develop quality large-scale soil moisture data from satellite observations for relevant applications in climate, hydrology, agriculture, etc. Specifically, microwave-based observations provide more consistent land surface records because they are unhindered by cloud conditions. The recent microwave radiometers onboard FY-3B, FY-3C and FY-3D satellites launched by China’s Meteorological Administration (CMA) extend the number of available microwave observations, covering late 2011 up until the present. These microwave observations have the potential to provide consistent global soil moisture records to date, filling the data gaps where soil moisture estimates are missing in the existing records. Along these lines, we studied the FY-3C to understand its added value due to its unique time of observation in a day (ascending: 22:15, descending: 10:15) absent from the existing satellite soil moisture records. Here, we used the triple collocation technique to optimize a benchmark retrieval model of land surface temperature (LST) tailored to the observation time of FY3C, by evaluating various soil moisture scenarios obtained with different bias-imposed LSTs from 2014 to 2016. The globally optimized LST was used as an input for the land parameter retrieval model (LPRM) algorithm to obtain optimized global soil moisture estimates. The obtained FY-3C soil moisture observations were evaluated with global in situ and reanalysis datasets relative to FY3B soil moisture products to understand their differences and consistencies. We found that the RMSEs of their anomalies were mostly concentrated between 0.05 and 0.15 m3 m−3, and correlation coefficients were between 0.4 and 0.7. The results showed that the FY-3C ascending data could better capture soil moisture dynamics than the FY-3B estimates. Both products were found to consistently complement the skill of each other over space and time globally. Finally, a linear combination approach that maximizes temporal correlations merged the ascending and descending soil moisture observations separately. The results indicated that superior soil moisture estimates are obtained from the combined product, which provides more reliable global soil moisture records both day and night. Therefore, this study aims to show that there is merit to the combined usage of the two FY-3 products, which will be extended to the FY-3D, to fill the gap in existing long-term global satellite soil moisture records.
Assessing the Ability to Quantify Bathymetric Change over Time Using Solely Satellite-Based Measurements
Authors: Herrmann Joan , Magruder Lori A. , Markel Jonathan , Parrish Christopher E.
Published: March 2022

Coastal regions are undergoing rapid change, due to natural and anthropogenic forcings. A current constraint in understanding and modeling these changes is the lack of multi-temporal bathymetric data, or recursive observations. Often, it is difficult to obtain the repeat observations needed to quantify bathymetric change over time or events. However, the recent availability of ICESat-2 bathymetric lidar creates the option to map coastal bathymetry from solely space-based measurements via satellite-derived bathymetry with multispectral imagery (IS-2/SDB). This compositional space-based bathymetric mapping technique can assess temporal change along the coasts without other remote sensing or in situ data. However, questions exist as to the accuracy of the technique relative to both quantitative uncertainties and the ability to resolve the spatial patterns of erosion and deposition in the nearshore environment, indicative of geomorphologic change. This paper addresses the concept using data from the Florida panhandle (Northern Gulf of Mexico) collected by Sentinel-2 and ICESat-2 at two epochs to assess the feasibility of using IS-2/SDB for bathymetric change detection at scientifically relevant scales, spatial resolutions and accuracies. The comparison of the satellite-only result is compared to airborne data collected at similar epochs to reveal both quantitatively and qualitatively the utility of this technique.
How Can We Understand the Past from Now On? Three-Dimensional Modelling and Landscape Reconstruction of the Shuanghuaishu Site in the Central Plains of China
Authors: Chen Guolong , Yang Ruixia , Lu Peng , Chen Panpan , Gu Wanfa , Wang Xu , Hu Yayi , Zhang Jiqin
Published: March 2022

The Shuanghuaishu (SHS) site in China is one of the 100 most important archaeological discoveries over the past 100 years; its historical heritage can be traced directly back 5300 years. Understanding the early landscape of the site would provide important information about the origin of Chinese civilization. The SHS site is buried and surface traces are difficult to see; therefore, we attempted to reconstruct the early landscape of the site based on a current surface landscape model and environmental archaeological analysis. We created a modern three-dimensional (3D) landscape model of the study area from high spatial resolution unmanned aerial vehicle (UAV) aerial photographs and analysed the distance change between the Yellow River and SHS site in the past 60 years from CORONA and Landsat images. By combining environmental archaeological survey results, archaeological excavation data, relevant papers, and field measurements, we reconstructed the paleotopography of the SHS site during the Yangshao period (7000–5000 aBP). On this basis, 3D natural and human landscapes during the Yangshao period were rebuilt. The results show that (1) Satellite images acquired at different resolutions can provide multiscale spatial information about the site, and high-precision models of current conditions can be quickly generated from UAV aerial photography. (2) From 1960 to 2020, the shortest distance between the SHS site and the Yellow River was approximately 512 m. The location of bedrock on Mang Mountain can be used to infer the early extent of the northern terrace at the site. (3) Environmental archaeology provided information about the palaeoenvironment of the site area. By incorporating spatial information technology and 3D visualization, we can better restore the early landscape of the SHS site. Our work integrates environmental archaeology, field archaeology, and spatial technology, enabling data and modelling support for the visual interpretation of the SHS site.