bluuebunny/crossref_metadata_2025 huggingface dataset:
Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
Authors: Cysewski Piotr , Przybyłek Maciej , Rozalski Rafal
Published: October 2021

Solubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived molecular descriptors, adequate for development of an ensemble of neural networks model (ENNM), for solubility computations of sulfamethizole (SMT) in neat and aqueous binary solvent mixtures. The machine learning procedure utilized information encoded in σ-potential profiles computed using the COSMO-RS approach. The resulting nonlinear model is accurate in backcomputing SMT solubility and allowed for extensive screening of green solvents. Since the experimental characteristics of SMT solubility are limited, the data pool was extended by new solubility measurements in water, five neat organic solvents (acetonitrile, N,N-dimethylformamide, dimethyl sulfoxide, 1,4-dioxane, and methanol), and their aqueous binary mixtures at 298.15, 303.15, 308.15, and 313.15 K. Experimentally determined order of decreasing SMT solubility in neat solvents is the following: N,N-dimethylformamide > dimethyl sulfoxide > methanol > acetonitrile > 1,4dioxane >> water, in all studied temperatures. Similar trends are observed for aqueous binary mixtures. Since N,N-dimethylformamide is not considered as a green solvent, the more acceptable replacers were searched for using the developed model. This step led to the conclusion that 4-formylmorpholine is a real alternative to N,N-dimethylformamide, fulfilling all requirements of both high dissolution potential and environmental friendliness.
Corrosion Properties of Cr27Fe24Co18Ni26Nb5 Alloy in 1 N Sulfuric Acid and 1 N Hydrochloric Acid Solutions
Authors: Tsau Chun-Huei , Chen Po-Min
Published: October 2021

The composition of the Cr27Fe24Co18Ni26Nb5 high-entropy alloy was selected from the FCC phase in a CrFeCoNiNb alloy. The alloy was melted in an argon atmosphere arc-furnace, followed by annealing in an air furnace. The dendrites of the alloy were in the FCC phase, and the eutectic interdendrites of the alloy comprised HCP and FCC phases. The microstructures and hardness of this alloy were examined; the results indicated that this alloy was very stable. This microstructure and hardness of the alloy almost remained the same after annealing at 1000 °C for 24 h. The polarization behaviors of Cr27Fe24Co18Ni26Nb5 alloy in 1 N sulfuric acid and 1 N hydrochloric acid solutions were measured. Both the corrosion potential and the corrosion current density of the Cr27Fe24Co18Ni26Nb5 alloy increased with increasing test temperatures. The activation energies of the Cr27Fe24Co18Ni26Nb5 alloy in these two solutions were also calculated.
Performance of Mortars Made Using Ternary Binders with Addition of Slag, Fly Ash and Limestone Exposed to a Real Environmental Condition Compatible with Exposure Class XC3
Authors: Ibáñez-Gosálvez Javier , Real-Herraiz Teresa , Ortega José Marcos
Published: October 2021

The use of eco-friendly cements prepared with ternary binders could contribute to improving the sustainability of cement production. However, their use for manufacturing commercial cements is very low, at least in Spain. The purpose of this research is to study the behavior in the long term of mortars made with ternary binders which incorporated ground granulated blast furnace slag, fly ash, and limestone, exposed to environmental conditions compatible with the specifications of exposure class XC3 of the Eurocode 2, compared to mortars without additions and mortars with binary binders. The exposure station was placed in an underground floor of a building used as a garage with circulation of vehicles and moderately high CO2 concentration. The ternary and binary binders verified the prescriptions of cement type CEM II/B. The microstructure was characterized using mercury intrusion porosimetry and electrical resistivity. Water absorption, diffusion coefficient, carbonation depth, mechanical strengths, and ultrasonic pulse velocity were determined. A loss of microstructure refinement with time was noted for all the analyzed binders, probably related to the development of carbonation and drying shrinkage. The binary mortars with slag and fly ash and the ternary binder which combined them showed the best mechanical performance at 250 days.
Experimental Investigation and Thermodynamic Modeling of Influence of Nickel and Titanium Content on the Structure and Selected Properties of Tin Bronzes
Authors: Kozana Janusz , Garbacz-Klempka Aldona , Piękoś Marcin , Perek-Nowak Małgorzata , Pałka Paweł
Published: October 2021

Investigations are conducted in order to maintain or to improve the selected properties of the group of foundry copper-tin alloys with nickel and titanium additions, at a limited fraction of the critical (deficit) element such as tin. The crystallisation process, as well as changes of the microstructure and selected mechanical properties of the CuSn8 alloy—occurring due to introducing alloying additions—were analysed. Investigations of the macro and microstructure were performed using optical and scanning electron microscopy. Based on the thermal analysis and thermodynamic modelling using the CALPHAD (CALculations of PHAse Diagrams) method, the crystallisation process was analysed. The identification of phases was performed by XRD (X-ray diffraction). In addition, such parameters as tensile strength-UTS, elongation-A and hardness-HBS were tested. Under the influence of the introduced titanium, the columnar crystals are reduced due to the crystallisation of the alloy at the walls of the mould. Precipitations (intermetallic phases) crystallize first (primary). The intermetallic phases associated with the presence of the alloying elements nickel and titanium are located in the interdendritic regions. In tin bronzes with titanium additions, hardness (HBS) increases, tensile strength (UTS) negligibly decreases, while elongation (A) significantly decreases. In the case of CuSnNi bronze, the addition of 0.2 wt.% Ti increases the hardness and increases ultimate tensile strength (UTS), while reducing the elongation (A). Higher Ti additions increase HBS, slightly decrease the tensile strength, and significantly reduce the elongation.
Potentiality of Nanoenzymes for Cancer Treatment and Other Diseases: Current Status and Future Challenges
Authors: Sindhu Rakesh K. , Najda Agnieszka , Kaur Prabhjot , Shah Muddaser , Singh Harmanpreet , Kaur Parneet , Cavalu Simona , Jaroszuk-Sierocińska Monika , Rahman Md. Habibur
Published: October 2021

Studies from past years have observed various enzymes that are artificial, which are issued to mimic naturally occurring enzymes based on their function and structure. The nanozymes possess nanomaterials that resemble natural enzymes and are considered an innovative class. This innovative class has achieved a brilliant response from various developments and researchers owing to this unique property. In this regard, numerous nanomaterials are inspected as natural enzyme mimics for multiple types of applications, such as imaging, water treatment, therapeutics, and sensing. Nanozymes have nanomaterial properties occurring with an inheritance that provides a single substitute and multiple platforms. Nanozymes can be controlled remotely via stimuli including heat, light, magnetic field, and ultrasound. Collectively, these all can be used to increase the therapeutic as well as diagnostic efficacies. These nanozymes have major biomedical applications including cancer therapy and diagnosis, medical diagnostics, and bio sensing. We summarized and emphasized the latest progress of nanozymes, including their biomedical mechanisms and applications involving synergistic and remote control nanozymes. Finally, we cover the challenges and limitations of further improving therapeutic applications and provide a future direction for using engineered nanozymes with enhanced biomedical and diagnostic applications.
Effect of Defocused Nanosecond Laser Paint Removal on Mild Steel Substrate in Ambient Atmosphere
Authors: Zheng Zhong , Wang Chaofan , Huang Gang , Feng Wenju , Liu Dun
Published: October 2021

The obvious advantages of laser paint removal technology make it a viable alternative to traditional paint removal methods. Infrared nanosecond laser was used to remove paint from car body. The microstructure, composition, surface roughness, hardness and ablative products of the samples were analyzed. The effect of the process combination of laser defocus distance and ambient atmosphere (ambient air, compressed air and inert atmosphere) on the substrate damage and the paint removal effectiveness was explored, and the related mechanism was discussed. Defocus not only changed the fluence of laser spot but also increased the spot diameter. The effect of defocused laser paint removal on the paint and substrate was caused by the superposition of these two factors. The results show that the laser with defocus distance of +4 mm effectively removed the paint in inert atmosphere and has the least adverse effect on the substrate. The content of C element and organic components on the substrate surface was the lowest, and its surface roughness and hardness was very close to the uncoated substrate. Focused laser paint removal in ambient air caused the most serious damage to the substrate. Its surface microhardness increased by 11 HV, and the influence depth reached 37 µm. The mechanism of laser paint removal without auxiliary gas is the superposition of laser plasma effect, laser gasification effect and thermal stress effect. In open atmosphere (compressed air and inert atmosphere), the mechanism of laser paint removal is laser gasification effect and thermal stress effect. This research can provide practical references and theoretical basis for the large-scale industrial application of low/non-damage laser paint removal technology.
Design and Fabrication of a Stacked Three-Phase Piezoelectric Composites Ring Array Underwater Ultrasound Transducer
Authors: Xia Lili , Wang Hongwei , Huang Qiguo
Published: October 2021

A stacked three-phase piezoelectric composites ring array underwater ultrasound transducer was developed in this paper. The circular structure of three-phase piezoelectric composite with a large open angle was improved based on the 1-3 piezoelectric composites. The structure size of the transducer’s sensitive component was designed by using ANSYS simulation software, and the single-ring samples of three-phase piezoelectric composites with different thicknesses were fabricated. Based on the bandwidth broadening theory of multimode coupled vibration, the piezoelectric composite ring-shaped sensitive component was fabricated by the piezoelectric composite curved-surface-forming process. According to the design structure of the transducer, the stacked three-phase piezoelectric composites ring array underwater ultrasound transducer was processed. The experimental results show that the maximum transmission voltage response is 154 dB, the open angle of the horizontal beam reaches 360°, and the bandwidth of −3 dB is 86 kHz. The developed transducers achieved a high frequency, broadband, and large open angle to radiate sound waves.
Biomedical Applications of Carbon Nanomaterials: Fullerenes, Quantum Dots, Nanotubes, Nanofibers, and Graphene
Authors: Gaur Manish , Misra Charu , Yadav Awadh Bihari , Swaroop Shiv , Maolmhuaidh Fionn Ó. , Bechelany Mikhael , Barhoum Ahmed
Published: October 2021

Carbon nanomaterials (CNMs) have received tremendous interest in the area of nanotechnology due to their unique properties and flexible dimensional structure. CNMs have excellent electrical, thermal, and optical properties that make them promising materials for drug delivery, bioimaging, biosensing, and tissue engineering applications. Currently, there are many types of CNMs, such as quantum dots, nanotubes, nanosheets, and nanoribbons; and there are many others in development that promise exciting applications in the future. The surface functionalization of CNMs modifies their chemical and physical properties, which enhances their drug loading/release capacity, their ability to target drug delivery to specific sites, and their dispersibility and suitability in biological systems. Thus, CNMs have been effectively used in different biomedical systems. This review explores the unique physical, chemical, and biological properties that allow CNMs to improve on the state of the art materials currently used in different biomedical applications. The discussion also embraces the emerging biomedical applications of CNMs, including targeted drug delivery, medical implants, tissue engineering, wound healing, biosensing, bioimaging, vaccination, and photodynamic therapy.
A Process Monitoring Method Based on Dynamic Autoregressive Latent Variable Model and Its Application in the Sintering Process of Ternary Cathode Materials
Authors: Chen Ning , Hu Fuhai , Chen Jiayao , Chen Zhiwen , Gui Weihua , Li Xu
Published: October 2021

Due to the ubiquitous dynamics of industrial processes, the variable time lag raises great challenge to the high-precision industrial process monitoring. To this end, a process monitoring method based on the dynamic autoregressive latent variable model is proposed in this paper. First, from the perspective of process data, a dynamic autoregressive latent variable model (DALM) with process variables as input and quality variables as output is constructed to adapt to the variable time lag characteristic. In addition, a fusion Bayesian filtering, smoothing and expectation maximization algorithm is used to identify model parameters. Then, the process monitoring method based on DALM is constructed, in which the process data are filtered online to obtain the latent space distribution of the current state, and T2 statistics are constructed. Finally, by comparing with an existing method, the feasibility and effectiveness of the proposed method is tested on the sintering process of ternary cathode materials. Detailed comparisons show the superiority of the proposed method.
Steady-State Navier–Stokes Equations in Thin Tube Structure with the Bernoulli Pressure Inflow Boundary Conditions: Asymptotic Analysis
Authors: Juodagalvytė Rita , Panasenko Grigory , Pileckas Konstantinas
Published: October 2021

Steady-state Navier–Stokes equations in a thin tube structure with the Bernoulli pressure inflow–outflow boundary conditions and no-slip boundary conditions at the lateral boundary are considered. Applying the Leray–Schauder fixed point theorem, we prove the existence and uniqueness of a weak solution. An asymptotic approximation of a weak solution is constructed and justified by an error estimate.
Evaluation and Predictive Factors of Complete Response in Rectal Cancer after Neoadjuvant Chemoradiation Therapy
Authors: Kokaine Linda , Gardovskis Andris , Gardovskis Jānis
Published: October 2021

The response to neoadjuvant chemoradiation therapy is an important prognostic factor for locally advanced rectal cancer. Although the majority of the patients after neoadjuvant therapy are referred to following surgery, the clinical data show that complete clinical or pathological response is found in a significant proportion of the patients. Diagnostic accuracy of confirming the complete response has a crucial role in further management of a rectal cancer patient. As the rate of clinical complete response, unfortunately, is not always consistent with pathological complete response, accurate diagnostic parameters and predictive markers of tumor response may help to guide more personalized treatment strategies and identify potential candidates for nonoperative management more safely. The management of complete response demands interdisciplinary collaboration including oncologists, radiotherapists, radiologists, pathologists, endoscopists and surgeons, because the absence of a multidisciplinary approach may compromise the oncological outcome. Prediction and improvement of rectal cancer response to neoadjuvant therapy is still an active and challenging field of further research. This literature review is summarizing the main, currently known clinical information about the complete response that could be useful in case if encountering such condition in rectal cancer patients after neoadjuvant chemoradiation therapy, using as a source PubMed publications from 2010–2021 matching the search terms “rectal cancer”, “neoadjuvant therapy” and “response”.
Associations of Spiritual Well-Being and Hope with Health Anxiety Severity in Patients with Advanced Coronary Artery Disease
Authors: Heshmati Rasoul , Jafari Eisa , Salimi Kandeh Tahereh , Caltabiano Marie L.
Published: October 2021

Background and Objectives: Health anxiety is one of the most common problems in patients with coronary artery disease. The present study tested whether health anxiety severity could be predicted by spiritual well-being and hope in patients with advanced coronary artery disease. Materials and Methods: In a cross-sectional study, 100 patients with advanced coronary artery disease were recruited from hospitals and healthcare centers in Iran. Patients completed self-report scales, including the Spiritual Well-Being Scale, Adult Hope Scale, and Short Health Anxiety Inventory. Hierarchical multiple regression analyses were used to empirically explore the relations among variables. Results: Results indicated that patients who reported higher levels of hope (β = 0.42, p < 0.01) and spiritual well-being (β = 0.20, p < 0.05) reported lower levels of health anxiety. Agency (β = 0.58, p < 0.01) scores were a significant negative predictor of health anxiety severity. Additionally, religious spirituality scores (β = 0.28, p < 0.01) were shown to significantly negatively predict health anxiety level. However, the pathways components of hope and existential spirituality were not significant predictors. Conclusion: The findings of the present study indicate that spiritual well-being and hope could be important factors in determining health anxiety for adults with coronary artery disease, and their role is worthy of further exploration to help improve health anxiety for patients with coronary artery disease.
Mortality Prediction in Patients with Severe Acute Kidney Injury Requiring Renal Replacement Therapy
Authors: Paškevičius Žilvinas , Skarupskienė Inga , Balčiuvienė Vilma , Dalinkevičienė Eglė , Kušleikaitė-Pere Neda , Petrulienė Kristina , Žiginskienė Edita
Published: October 2021

Background and Objective: Acute kidney injury (AKI) remains a serious health condition around the world, and is related to high morbidity, mortality, longer hospitalization duration and worse long-term outcomes. The aim of our study was to estimate the significant related factors for poor outcomes of patients with severe AKI requiring renal replacement therapy (RRT). Materials and Methods: We retrospectively analyzed data from patients (n = 573) with severe AKI requiring RRT within a 5-year period and analyzed the outcomes on discharge from the hospital. We also compared the clinical data of the surviving and non-surviving patients and examined possible related factors for poor patient outcomes. Logistic regression was used to analyze the odds ratio for patient mortality and its related factors. Results: In 32.5% (n = 186) of the patients, the renal function improved and RRT was stopped, 51.7% (n = 296) of the patients died, and 15.9% (n = 91) of the patients remained dialysis-dependent on the day of discharge from the hospital. During the period of 5 years, the outcomes of the investigated patients did not change statistically significantly. Administration of vasopressors, aminoglycosides, sepsis, pulmonary edema, oliguria, artificial pulmonary ventilation (APV), patient age ≥ 65 y, renal cause of AKI, AKI after cardiac surgery, a combination of two or more RRT methods, dysfunction of three or more organs, systolic blood pressure (BP) ≤ 120 mmHg, diastolic BP ≤ 65 mmHg, and Sequential Organ Failure Assessment (SOFA) score on the day of the first RRT procedure ≥ 7.5 were related factors for lethal patient outcome. Conclusions: The mortality rate among patients with severe AKI requiring RRT is very high—52%. Patient death was significantly predicted by the causes of AKI (sepsis, cardiac surgery), clinical course (oliguria, pulmonary edema, hypotension, acidosis, lesion of other organs) and the need for a continuous renal replacement therapy.
Improvements of Electrical Characteristics in Poly-Si Nanowires Thin-Film Transistors with External Connection of a BiFeO3 Capacitor
Authors: Kang Tsung-Kuei , Lin Yu-Yu , Liu Han-Wen , Lin Che-Li , Chang Po-Jui , Kao Ming-Cheng , Chen Hone-Zern
Published: October 2021

By a sol–gel method, a BiFeO3 (BFO) capacitor is fabricated and connected with the control thin film transistor (TFT). Compared with a control thin-film transistor, the proposed BFO TFT achieves 56% drive current enhancement and 7–28% subthreshold swing (SS) reduction. Moreover, the effect of the proposed BiFeO3 capacitor on IDS-VGS hysteresis in the BFO TFT is 0.1–0.2 V. Because dVint/dVGS > 1 is obtained at a wide range of VGS, it reveals that the incomplete dipole flipping is a major mechanism to obtain improved SS and a small hysteresis effect in the BFO TFT. Experimental results indicate that sol-gel BFO TFT is a potential candidate for digital application.
Recycling Lithium from Waste Lithium Bromide to Produce Lithium Hydroxide
Authors: Gao Wenjie , Wei Xinlai , Chen Jun , Jin Jie , Wu Ke , Meng Wenwen , Wang Keke
Published: October 2021

Lithium resources face risks of shortages owing to the rapid development of the lithium industry. This makes the efficient production and recycling of lithium an issue that should be addressed immediately. Lithium bromide is widely used as a water-absorbent material, a humidity regulator, and an absorption refrigerant in the industry. However, there are few studies on the recovery of lithium from lithium bromide after disposal. In this paper, a bipolar membrane electrodialysis (BMED) process is proposed to convert waste lithium bromide into lithium hydroxide, with the generation of valuable hydrobromic acid as a by-product. The effects of the current density, the feed salt concentration, and the initial salt chamber volume on the performance of the BMED process were studied. When the reaction conditions were optimized, it was concluded that an initial salt chamber volume of 200 mL and a salt concentration of 0.3 mol/L provided the maximum benefit. A high current density leads to high energy consumption but with high current efficiency; therefore, the optimum current density was identified as 30 mA/cm2. Under the optimized conditions, the total economic cost of the BMED process was calculated as 2.243 USD·kg−1LiOH. As well as solving the problem of recycling waste lithium bromide, the process also represents a novel production methodology for lithium hydroxide. Given the prices of lithium hydroxide and hydrobromic acid, the process is both environmentally friendly and economical.
Facile Fabrication of Multi-Hydrogen Bond Self-Assembly Poly(MAAc-co-MAAm) Hydrogel Modified PVDF Ultrafiltration Membrane to Enhance Anti-Fouling Property
Authors: Fu Weigui , Li Guoxia , Zhai Gaowei , Xie Yunji , Sun Meixiu , Théato Patrick , Zhao Yiping , Chen Li
Published: October 2021

In this work, a facile preparation method was proposed to reduce natural organics fouling of hydrophobic membrane via UV grafting polymerization with methacrylic acid (MAAc) and methyl acrylamide (MAAm) as hydrophilic monomers, followed by multihydrogen bond self-assembly. The resulting poly(vinylidene fluoride)-membranes were characterized with respect to monomer ratio, chemical structure and morphology, surface potential, and water contact angle, as well as water flux and organic foulants ultrafiltration property. The results indicated that the optimal membrane modified with a poly(MAAc-co-MAAm) polymer gel layer derived from a 1:1 monomer ratio exhibited superior hydrophilicity and excellent gel layer stability, even after ultrasonic treatment or soaking in acid or alkaline aqueous solution. The initial water contact angle of modified membranes was only 36.6° ± 2.9, and dropped to 0° within 13 s. Moreover, flux recovery rates (FRR) of modified membranes tested by bovine serum albumin (BSA), humic acid (HA), and sodium alginate (SA) solution, respectively, were all above 90% after one-cycle filtration (2 h), significantly higher than that of the pure membrane (70–76%). The total fouling rates (Rt) of the pure membrane for three foulants were as high as 47.8–56.2%, while the Rt values for modified membranes were less than 30.8%. Where Rt of BSA dynamic filtration was merely 10.7%. The membrane designed through grafting a thin-layer hydrophilic hydrogel possessed a robust antifouling property and stability, which offers new insights for applications in pure water treatment or protein purification.
Membrane Systems for Tissue Engineering 2020
Authors: Morelli Sabrina , Liu Shih-Jung , De Bartolo Loredana
Published: October 2021

Membrane systems offer a broad range of applications in the field of tissue engineering [...]
Characterization of the Effect of the CO2/CO Sintering Atmosphere on the Abrasion Resistance of a FeCrCB Hardfacing Coating
Authors: Valenzuela-De la Rosa Fernando , Torres-Sánchez Roal , Domínguez-Ríos Carlos , Aguilar-Elguézabal Alfredo
Published: October 2021

FeCrCB alloys have become an attractive option as a hardfacing coating to extend the service life of tools used in primary and secondary industries. In this work, experiments are reported on the sintering of FeCrCB alloy powders for hardfacing coatings by modifying the CO2/CO ratio using six different atmospheric gas conditions. The hardfacing coating was found to have higher microhardness and higher abrasion resistance under a 10C atmosphere. This increase in mechanical properties is related to the microstructure, as the atmosphere using 10C promotes the formation of a higher quantity of hard phases, while the presence of CO induces the formation of higher volumetric fractions of eutectic phases, and, consequently, lower abrasion resistance is obtained.
Assessment of the Macro- and Microelement Composition of Fly Ash from 50-Year-Old Ash Dumps in the Middle Urals (Russia)
Authors: Dergacheva Maria , Trunova Valentina , Nekrasova Olga , Siromlya Tatyana , Uchaev Anton , Bazhina Natalya , Radchenko Tatyana , Betekhtina Anna
Published: October 2021

The paper considers the macro- and micro- element composition of two ash dumps in the Middle Urals, where meadow and forest communities have been spontaneously forming for 50 years, as well as the effect of the plants on the changing composition of the ash. Higher contents of Cu, Co, Sn, Ga, and Yb were found in the deep ash layers of both dumps, while in the upper 20-cm layer, the trace element composition depended on the influence of different plant communities. Higher contents of Sr, Cr, Ni, Sn, and Co were revealed under meadows, and Ba, Zr, and La were found under the forest. The levels of element accumulation in the aboveground and underground parts of dominant plants were revealed. Increased content of Be, Ce, Ga, La, Sc, Y, and Yb was detected in areas where meadow plants were dominant and Zn and Ba in forest areas. The toxic elements Cd and Pb were highly accumulated in both communities, whereas Co was found only in meadows. The studied materials can serve as a base to assess the feasibility of processing and/or utilizing fly ash from ash dumps in the Middle Urals and similar ash dumps in other regions situated in the southern taiga.
Local and Systemic Changes in Lipid Profile as Potential Biomarkers for Canine Atopic Dermatitis
Authors: Franco Jackeline , Rajwa Bartek , Gomes Paulo , HogenEsch Harm
Published: October 2021

Lipids play a critical role in the skin as components of the epidermal barrier and as signaling and antimicrobial molecules. Atopic dermatitis in dogs is associated with changes in the lipid composition of the skin, but whether these precede or follow the onset of dermatitis is unclear. We applied rapid lipid-profiling mass spectrometry to skin and blood of 30 control and 30 atopic dogs. Marked differences in lipid profiles were observed between control, nonlesional, and lesional skin. The lipid composition of blood from control and atopic dogs was different, indicating systemic changes in lipid metabolism. Female and male dogs differed in the degree of changes in the skin and blood lipid profiles. Treatment with oclacitinib or lokivetmab ameliorated the skin condition and caused changes in skin and blood lipids. A set of lipid features of the skin was selected as a biomarker that classified samples as control or atopic dermatitis with 95% accuracy, whereas blood lipids discriminated between control and atopic dogs with 90% accuracy. These data suggest that canine atopic dermatitis is a systemic disease and support the use of rapid lipid profiling to identify novel biomarkers.
New Advances in Tissue Metabolomics: A Review
Authors: Saoi Michelle , Britz-McKibbin Philip
Published: October 2021

Metabolomics offers a hypothesis-generating approach for biomarker discovery in clinical medicine while also providing better understanding of the underlying mechanisms of chronic diseases. Clinical metabolomic studies largely rely on human biofluids (e.g., plasma, urine) as a more convenient specimen type for investigation. However, biofluids are non-organ specific reflecting complex biochemical processes throughout the body, which may complicate biochemical interpretations. For these reasons, tissue metabolomic studies enable deeper insights into aberrant metabolism occurring at the direct site of disease pathogenesis. This review highlights new advances in metabolomics for ex vivo analysis, as well as in situ imaging of tissue specimens, including diverse tissue types from animal models and human participants. Moreover, we discuss key pre-analytical and post-analytical challenges in tissue metabolomics for robust biomarker discovery with a focus on new methodological advances introduced over the past six years, including innovative clinical applications for improved screening, diagnostic testing, and therapeutic interventions for cancer.
Restricted Nitrogen and Water Applications in the Orchard Modify the Carbohydrate and Amino Acid Composition of Nonpareil and Carmel Almond Hulls
Authors: Zaveri Anjali , Edwards Jacqueline , Rochfort Simone
Published: October 2021

Hull rot disease of almond (Prunus dulcis), caused by the fungus Rhizopus stolonifer, is prevalent in well maintained orchards where trees are provided plenty of water and nitrogen to increase the growth and yield. The predominantly grown variety Nonpareil is considered very susceptible to hull rot, while the pollinator variety Carmel is more resistant. Reduced nitrogen rates and restricted irrigation scheduling decreased the incidence and severity of hull rot in Californian orchards. As a part of our research, the hull composition of Australian almond fruits of Nonpareil and Carmel varieties, grown under two levels of irrigation (high and low) and two levels of nitrogen (high and low), were analysed using 1H NMR-based metabolomics. Both Nonpareil and Carmel hulls contained sugars such as glucose, sucrose, fructose and xylose, and amino acids, particularly asparagine. Variety was the major factor with Nonpareil hulls significantly higher in sugars and asparagine than Carmel. Within varieties, nitrogen influenced the relative concentrations of glucose, sucrose and asparagine. In Nonpareil, high nitrogen high water (the control) had relatively high glucose and asparagine content. High nitrogen low water increased the sucrose component, low nitrogen high water increased the glucose component and low nitrogen low water increased the sucrose and asparagine components. In Carmel, however, high nitrogen low water and low nitrogen high water increased sucrose and asparagine, and low nitrogen low water increased sucrose and glucose. Hull rot symptoms are caused by fumaric acid production by R. stolonifer growing within the hull. These changes in the hull composition under different nitrogen and water scenarios have the potential to affect the growth of R. stolonifer and its metabolite production in hull rot disease.
MSCAT: A Machine Learning Assisted Catalog of Metabolomics Software Tools
Authors: Dekermanjian Jonathan , Labeikovsky Wladimir , Ghosh Debashis , Kechris Katerina
Published: October 2021

The bottleneck for taking full advantage of metabolomics data is often the availability, awareness, and usability of analysis tools. Software tools specifically designed for metabolomics data are being developed at an increasing rate, with hundreds of available tools already in the literature. Many of these tools are open-source and freely available but are very diverse with respect to language, data formats, and stages in the metabolomics pipeline. To help mitigate the challenges of meeting the increasing demand for guidance in choosing analytical tools and coordinating the adoption of best practices for reproducibility, we have designed and built the MSCAT (Metabolomics Software CATalog) database of metabolomics software tools that can be sustainably and continuously updated. This database provides a survey of the landscape of available tools and can assist researchers in their selection of data analysis workflows for metabolomics studies according to their specific needs. We used machine learning (ML) methodology for the purpose of semi-automating the identification of metabolomics software tool names within abstracts. MSCAT searches the literature to find new software tools by implementing a Named Entity Recognition (NER) model based on a neural network model at the sentence level composed of a character-level convolutional neural network (CNN) combined with a bidirectional long-short-term memory (LSTM) layer and a conditional random fields (CRF) layer. The list of potential new tools (and their associated publication) is then forwarded to the database maintainer for the curation of the database entry corresponding to the tool. The end-user interface allows for filtering of tools by multiple characteristics as well as plotting of the aggregate tool data to monitor the metabolomics software landscape.
Differences of Phenylalanine Concentrations in Dried Blood Spots and in Plasma: Erythrocytes as a Neglected Component for This Observation
Authors: Haas Dorothea , Hauke Jana , Schwarz Kathrin V. , Consalvi Lucia , Trefz Friedrich K. , Blau Nenad , Hoffmann Georg F. , Burgard Peter , Garbade Sven F. , Okun Jürgen G.
Published: October 2021

Monitoring phenylalanine (Phe) concentrations is critical for the management of phenylketonuria (PKU). This can be done in dried blood spots (DBS) or in EDTA plasma derived from capillary or venous blood. Different techniques are used to measure Phe, the most common being flow-injection analysis tandem mass spectrometry (FIA-MS-MS) and ion exchange chromatography (IEC). Significant differences have been reported between Phe concentrations in various sample types measured by different techniques, the cause of which is not yet understood. We measured Phe concentrations in 240 venous blood samples from 199 patients with hyperphenylalaninemia in dried blood spots, EDTA plasma and erythrocytes by FIA-MS-MS and IEC. Phe concentrations were significantly lower in erythrocytes than in plasma leading to about 19% lower Phe DBS concentrations compared with plasma independent from the method used for quantification. As most therapy recommendations for PKU patients are based on plasma concentrations reliable conversion of DBS into plasma concentrations is necessary. Variances of Phe concentrations in plasma and DBS are not linear but increases with higher concentrations indicating heteroscedasticity. We therefore suggest the slope of the 75th percentile from quantile regression as a correction factor.
Oak Species Quercus robur L. and Quercus petraea Liebl. Identification Based on UHPLC-HRMS/MS Molecular Networks
Authors: Buche Gaëlle , Colas Cyril , Fougère Laëtitia , Destandau Emilie
Published: October 2021

Two species of oak are dominant in French forests: pedunculate oak (Quercus robur L.) and sessile oak (Quercus petraea Liebl.). Their differentiation is not straightforward but is essential to better understand their respective molecular content in order to better valorize them. Thus, to improve oak species identification, an untargeted UHPLC-HRMS/MS method associated with a two-step data treatment was developed to analyze a wide range of specialized metabolites enabling the comparison of both species of oak extracts. Pooled extracts from sessile and pedunculate oaks, composed of extracts from several trees of pure species from various origins, were compared using first the Venn diagram, as a quick way to get an initial idea of how close the extracts are, and then using a molecular network to visualize, on the one hand, the ions shared between the two species and, on the other hand, the compounds specific to one species. The molecular network showed that the two species shared common clusters mainly representative of tannins derivatives and that each species has specific molecules with similar fragmentation patterns, associated in specific clusters. This methodology was then applied to compare these two pooled extracts to unknown individuals in order to determine the species. The Venn diagram allowed for the quick presumption of the species of the individual and then the species could be assigned more precisely with the molecular network, at the level of specific clusters. This method, developed for the first time, has several interests. First, it makes it possible to discriminate the species and to correctly assign the species of unknown samples. Moreover, it gave an overview of the metabolite composition of each sample to better target oak tree utilization and valorization.
Metabolic Profiling and Metabolites Fingerprints in Human Hypertension: Discovery and Potential
Authors: Onuh John Oloche , Qiu Hongyu
Published: October 2021

Early detection of pathogenesis through biomarkers holds the key to controlling hypertension and preventing cardiovascular complications. Metabolomics profiling acts as a potent and high throughput tool offering new insights on disease pathogenesis and potential in the early diagnosis of clinical hypertension with a tremendous translational promise. This review summarizes the latest progress of metabolomics and metabolites fingerprints and mainly discusses the current trends in the application in clinical hypertension. We also discussed the associated mechanisms and pathways involved in hypertension’s pathogenesis and explored related research challenges and future perspectives. The information will improve our understanding of the development of hypertension and inspire the clinical application of metabolomics in hypertension and its associated cardiovascular complications.
Toxicometabolomics: Small Molecules to Answer Big Toxicological Questions
Authors: Araújo Ana Margarida , Carvalho Félix , Guedes de Pinho Paula , Carvalho Márcia
Published: October 2021

Given the high biological impact of classical and emerging toxicants, a sensitive and comprehensive assessment of the hazards and risks of these substances to organisms is urgently needed. In this sense, toxicometabolomics emerged as a new and growing field in life sciences, which use metabolomics to provide new sets of susceptibility, exposure, and/or effects biomarkers; and to characterize in detail the metabolic responses and altered biological pathways that various stressful stimuli cause in many organisms. The present review focuses on the analytical platforms and the typical workflow employed in toxicometabolomic studies, and gives an overview of recent exploratory research that applied metabolomics in various areas of toxicology.
Nerpa: A Tool for Discovering Biosynthetic Gene Clusters of Bacterial Nonribosomal Peptides
Authors: Kunyavskaya Olga , Tagirdzhanov Azat M. , Caraballo-Rodríguez Andrés Mauricio , Nothias Louis-Félix , Dorrestein Pieter C. , Korobeynikov Anton , Mohimani Hosein , Gurevich Alexey
Published: October 2021

Microbial natural products are a major source of bioactive compounds for drug discovery. Among these molecules, nonribosomal peptides (NRPs) represent a diverse class of natural products that include antibiotics, immunosuppressants, and anticancer agents. Recent breakthroughs in natural product discovery have revealed the chemical structure of several thousand NRPs. However, biosynthetic gene clusters (BGCs) encoding them are known only for a few hundred compounds. Here, we developed Nerpa, a computational method for the high-throughput discovery of novel BGCs responsible for producing known NRPs. After searching 13,399 representative bacterial genomes from the RefSeq repository against 8368 known NRPs, Nerpa linked 117 BGCs to their products. We further experimentally validated the predicted BGC of ngercheumicin from Photobacterium galatheae via mass spectrometry. Nerpa supports searching new genomes against thousands of known NRP structures, and novel molecular structures against tens of thousands of bacterial genomes. The availability of these tools can enhance our understanding of NRP synthesis and the function of their biosynthetic enzymes.
Nanoscale-Precision Removal of Copper in Integrated Circuits Based on a Hybrid Process of Plasma Oxidation and Femtosecond Laser Ablation
Authors: Wang Shuai , Wang Yaoyu , Zhang Shizhuo , Wang Lingfeng , Chen Shuai , Zheng Huai , Zhang Chen , Liu Sheng , Cheng Gary J. , Liu Feng
Published: October 2021

Copper (Cu) is the main interconnect conductor for integrated circuits (IC), and its processing quality is very important to device performance. Herein, a hybrid process of plasma oxidation and femtosecond laser (fs-laser) ablation was proposed for the nanoscale precision removal of Cu in integrated circuits. In this hybrid process, the surface layer of Cu was oxidized to the copper oxide by plasma oxidation, and then the fs-laser with a laser fluence lower than the Cu ablation threshold was used to remove the copper oxide without damaging the underlying Cu. Theoretically, the surface temperature evolutions of Cu and copper oxide under the femtosecond laser were studied by the two-temperature model, and it was revealed that the ablation threshold of copper oxide is much lower than that of Cu. The experimental results showed that the ablation threshold of copper oxide is lower than that of Cu, which is consistent with the theoretical analysis. Using the hybrid process, a surface roughness of 3 nm and a removal accuracy of 4 nm were obtained in the process of Cu film processing, which were better than those obtained by fs-laser ablation. This demonstrated that the hybrid process has good application potential in the field of copper micromachining.
Thermochromic Polymeric Films for Applications in Active Intelligent Packaging—An Overview
Authors: Sadoh Airefetalo , Hossain Samiha , Ravindra Nuggehalli M.
Published: October 2021

The need for passive sensors to monitor changes in temperature has been critical in several packaging related applications. Most of these applications involve the use of bar codes, inks and equipment that involve constant complex electronic manipulation. The objective of this paper is to explore solutions to temperature measurements that not only provide product information but also the condition of the product in real time, specifically shelf-life. The study will explore previously proposed solutions as well as plans for modified approaches that involve the use of smart polymers as temperature sensors.
Numerical Investigation of a Designed-Inlet Optofluidic Beam Splitter for Split-Angle and Transmission Improvement
Authors: Lin Ting-Yuan , Wu Chih-Yang
Published: October 2021

The beam splitter is one of the important elements in optical waveguide circuits. To improve the performance of an optofluidic beam splitter, a microchannel including a two-stage main channel with divergent side walls and two pairs of inlet channels is proposed. Besides, the height of the inlets injected with cladding fluid is set to be less than the height of other parts of the microchannel. When we inject calcium chloride solution (cladding fluid) and deionized water (core fluid) into the inlet channels, the gradient refractive index (GRIN) developed in fluids flowing through the microchannel splits the incident light beam into two beams with a larger split angle. Moreover, the designed inlets yield a GRIN distribution which increases the light collected around the middle horizontal line on the objective plane, and so enhances the transmission efficiency of the device. To demonstrate the performance of the proposed beam splitter, we use polydimethylsiloxane to fabricate the microchannel. The results obtained by simulation and experiment are compared to show the effectiveness of the device and the validity of numerical simulation. The influence of the microchannel geometry and the flow rate ratio on the performance of the proposed beam splitter is investigated.
Design and Implementation of Multiband Noncontact Temperature-Measuring Microwave Radiometer
Authors: Sun Guangmin , Liu Jie , Ma Jingyan , Zhang Kai , Sun Zhenlin , Wu Qiang , Wang Hao , Liu Yiming
Published: October 2021

In this paper, a multiband noncontact temperature-measuring microwave radiometer system is developed. The system can passively receive the microwave signal of the core temperature field of the human body without removing the clothes of the measured person. In order to accurately measure the actual temperature of multilayer tissue in human core temperature field, four frequency bands of 4–6 GHz, 8–12 GHz, 12–16 GHz, and 14–18 GHz were selected for multifrequency design according to the internal tissue depth model of human body and the relationship between skin depth and electromagnetic frequency. Used to measure the actual temperature of human epidermis, dermis, and subcutaneous tissue, a small and highly directional multiband angular horn antenna was designed for the radiometer front end. After the error analysis of the full-power microwave radiometer, a novel hardware architecture of the microwave interferometric temperature-measuring radiometer is proposed, and it is proven that the novel interferometric microwave radiometer has less error uncertainty through theoretical deduction. The experimental results show that the maximum detection sensitivity of the novel interferometric microwave temperature-measuring radiometer is 215 mV/dBm, and the temperature sensitivity is 0.047 K/mV. Compared with the scheme of the full-power radiometer, the detection sensitivity is increased 7.45-fold, and the temperature sensitivity is increased 13.89-fold.
Characterization of Modal Frequencies and Orientation of Axisymmetric Resonators in Coriolis Vibratory Gyroscopes
Authors: Ding Xukai , Zhang Han , Huang Libin , Zhao Liye , Li Hongsheng
Published: October 2021

This paper presents the characterization of the modal frequencies and the modal orientation of the axisymmetric resonators in Coriolis vibratory gyroscopes based on the approaches of the frequency sweep and the ring down. The modal frequencies and the orientation of the stiffness axis are the key parameters for the mechanical correction of the stiffness imperfections. The frequency sweep method utilizes the zero and the poles in the magnitude-frequency responses of the two-dimensional transfer function to extract the modal orientation information within the frequency domain. The ring down method makes use of the peak and the valley values of the beat signals at the readout electrodes to obtain the modal orientation and the coefficient of the nonlinear stiffness directly within the time domain. The proposed approaches were verified via a silicon ring resonator designed for gyroscopic sensing and the modal information from the experiments exhibited a good agreement between the methods of the frequency sweep and the ring down.