Mass Analysis Research Articles

Comprehensive study on structural, electronic, optical, elastic, and transport properties of natural mercury sulphohalides via DFT computation

The Mercury Sulphohalides have attracted significant attention in the fields of solar cells and thermoelectric applications. This study delves into the fundamental characteristics, including structural, elasticity, electronic behavior, phonon stability, optical properties, and transport features of AgHgSZ (Z = Br, I) through computational simulations based on Density Functional Theory (DFT) using WIEN2k software. Meticulous calculations of the phonon band structure ensure dynamic stability. The semiconductor nature with indirect band gaps (1.833 eV and 1.832 eV) for Mercury Sulphohalides (Br, I), as revealed by their band structures, suggests diverse photovoltaic and transport applications. Mechanical assessments show stable ductility for AgHgSBr and brittleness for AgHgSI, along with anisotropy and resistance to scratching. Optical properties exhibit anisotropy and significant UV absorption. Analysis of effective masses, exciton binding energy, and exciton Bohr radius suggests low exciton binding energy and classification under Mott-Wannier excitons. Positive thermopower results indicate holes as the predominant charge carriers in AgHgSBr and AgHgSI materials. Moreover, essential thermoelectric factors are examined, revealing the compounds’ potential for thermoelectric applications. Notably, the figure of merit (ZT) at 300 K for AgHgSBr and AgHgSI are calculated to be 0.41 and 0.13, respectively. While these values are low at 300 K, they indicate promising potential for thermoelectric applications at higher temperatures. In summary, this investigation provides valuable understanding into the photovoltaic and thermoelectric properties of AgHgSZ (Z = Br, I) materials, potentially paving the way for further exploration in this domain.

Mercury Capture Performance and Kinetics of CCl4-Adsorbed Activated Carbon Pretreated by the Mechanochemical Method.

In the present work, CCl4-adsorbed activated carbon pretreated by the mechanochemical method (CCl4-AC) was produced for gas-phase mercury capture. The physicochemical properties of the CCl4-AC sorbent were analyzed via N2 adsorption, scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). The mercury capture performance of the CCl4-AC sorbent under different flue gas components was investigated in a fixed-bed experimental device. The programmed temperature desorption of mercury was used to determine the mercury capture product of the spent CCl4-AC. Finally, the mass transfer factor model proposed by Fulazzaky was used to analyze mercury capture on the CCl4-AC for clarifying its characteristics. The results showed that the prepared CCl4-AC can be used as a mercury sorbent because of its high mercury capture performance. Mercury capture by the CCl4-AC was interfered by SO2 and promoted by O2 and H2O. Hg-temperature programmed desorption (Hg-TPD) analysis indicated that the main mercury capture products of the CCl4-AC were HgCl2 and HgO. Because of the presence of SO2 in flue gas, there was a little Hg2SO4 formation on the sorbent. XPS analysis showed that the functional group of C-Cl played the dominant role in Hg0 capture, and part of the C-Cl groups were converted into Cl- after mercury capture. The mercury desorption energy of the spent CCl4-AC was 50.49 kJ/mol and stronger compared with that of raw activated carbon. Mass transfer analysis displayed that surface adsorption was the main form at the beginning of mercury adsorption, and the external mass transfer was the mercury adsorption rate-controlling step. Then, mercury adsorption entered the second stage; internal diffusion adsorption stage with internal mass transfer became the adsorption rate control step.

An AC and DC Electric Field Effect Based Charged Particle Focusing Scheme for Particle Beam Mass Spectrometer

Particle Beam Mass Spectrometer (PBMS) is a mass analyzer based particle sizer, features a few to hundreds of nanometer (nm) sizing capabilities in environmental pressures above hundreds of mTorr. The above feature makes the PBMS be used as in-situ process monitoring schemes for several kinds of semiconductor process equipment (e.g. Chemical Vapor Deposition). However, it still cannot be used in other process equipment (e.g. Plasma etching, Ion implantation) which requires lower process pressure conditions than the PBMS operation limits. The bottleneck of pressure limits comes from an aerodynamic lens component, which focuses incoming particles in background gas using repetitive fluidic contraction and expansion effects. These effects hard to be happened when the target particles are surrounded in molecular or transition background gas regions. In order to lower the operating pressure limits, other focusing schemes are required.In this study, an alternative particle focusing scheme which uses AC and DC electric field effects is proposed. The proposed scheme uses a stacked-ring ion funnel structure with variable AC and DC electric sources, for driving AC and DC potential variations along the funnel’s axial direction. While radial electric potential wells produced by AC frequency components induce particles’ radial position concentration to the funnel axis center, potential well depth and axial well depth steepness is controlled by AC amplitudes and DC source values.Simulation results show that with the proposed scheme, more than 50% of particle transmission efficiencies are obtained for 5 nm – 100 nm sized charged particles moving with Maxwellian velocities in molecular background region. The results come from AC electric sources with 200 Hz - 20 kHz frequency ranges and within 50 V amplitude ranges, and DC electric sources within 50 V ranges which are feasible values for hardware implementation.

An Efficient Integrated Strategy for Comprehensive Metabolite Profiling of Sakurasosaponin from Aegiceras corniculatum in Rats.

Sakurasosaponin, a primary bioactive saponin from Aegiceras corniculatum, shows potential as an anti-cancer agent. However, there is a lack of information on its in vivo metabolism. This study aims to profile the in vivo metabolites of sakurasosaponin in rat feces, urine, and plasma after oral administration. An efficient strategy using ultra-high-performance liquid chromatography/quadrupole time-of-flight mass spectrometry was developed, which combined metabolic prediction, multiple mass defects filtering, and highresolution extracted ion chromatograms for rapid and systematic analysis. Firstly, a theoretical list of metabolites for sakurasosaponin was developed. This was done by considering the metabolic pathways of saponins. Next, the multiple mass defects filtering method was employed to identify potential metabolites in feces and urine, using the unique metabolites of sakurasosaponin as multiple mass defects filtering templates. Subsequently, a high-resolution extracted ion chromatogram was used to quickly determine the metabolites in rat plasma post-identification in feces and urine. Lastly, the analysis of accurate mass, typical neutral loss, and diagnostic ion of the candidate metabolites was carried out to confirm their structural elucidation, and metabolic pathways of sakurasosaponin in vivo were also proposed. In total, 30 metabolites were provisionally identified in feces, urine, and plasma. Analysis of metabolic pathways revealed isomerization, deglycosylation, oxidation, hydroxylation, sulfate conjugation, glucuronide conjugation, and other related reactions as the primary biotransformation reactions of sakurasosaponin in vivo. The findings demonstrate that the designed research strategy effectively minimizes matrix interference, prevents the omission of low-concentration metabolites, and serves as a foundation for the discovery of active metabolites of sakurasosaponin.

Evaluation of the properties of bio-asphalt derived from waste cooking oil and low-density polyethylene through the pyrolysis process

The aim of this study is to prepare a bio-asphalt for flexible pavement construction using a fixed-bed pyrolysis reactor. This method involves incorporating waste cooking oil (WCO) and low-density polyethylene (LDPE) as feedstock materials. Through this study, an attempt has been made to make use of waste materials and promote the use of environmentally friendly binders in sustainable road construction. The pyrolysis experiment was conducted at different temperatures, varying from 250 °C to 500 °C for different blends of waste cooking oil (WCO) and low-density polyethylene (LDPE), i.e., 1:0, 3:1, 1:1, 1:3, and 0:1, respectively. At a temperature of 350 °C, the pyrolysis process is more effective for converting various blends of waste cooking oil (WCO) and low-density polyethylene (LDPE) into bio-asphalt. The maximum bio-asphalt yield of 82 wt% was reported for the 1:3 blend at a temperature of 350 °C. The elemental analysis of an equal mass of waste cooking oil (WCO) and low-density polyethylene (LDPE) reported a carbon content of 83.93 wt%, a hydrogen content of 13.29 wt%, and a lower oxygen content of 2.55 wt%. The Gas Chromatography Mass Spectrography (GC-MS) analysis indicated the presence of chemical compounds such as pentadecane, heptadecane, dodecane, cyclopentylpropyl, and hexacosene in the 1:1 blend. The thermogravimetric and derivative thermogravimetric analyses indicate that the 1:1 blend and 1:3 blend can withstand temperatures around 473 °C and 475 °C, respectively. The Fourier transform infrared spectroscopy (FT-IR) analysis showed the presence of alkane, alkene, ester, and other aromatic compounds. Based on this present study, it has been noted that the chemical composition of a 1:1 blend of waste cooking oil (WCO) and low-density polyethylene (LDPE)-based bio-asphalt contains similar chemical compositions as asphalt binder, and it can be used as a modifier for conventional asphalt binder.

Morphometric analysis of atlas lateral mass in Down syndrome cases with relevance to surgical intervention.

Surgical stabilization of the Atlas vertebrae is indicated for severe atlantoaxial instability (AAI) in patients with Down syndrome (DS). This study aims to evaluate the morphological characteristics of the Atlas lateral mass (ALM) in patients with DS with regard to safe instrumentation for surgical stabilization and to compare them with non-syndromic group. This multicenter, retrospective, case-control study included age- and sex-matched patients with and without DS aged > 7 years with a cervical computed tomography (CT) scan. After three-dimensional CT reconstruction, nine parameters were evaluated for both groups. All included measurements were performed by a neuroradiologist who was blinded to clinical data. Forty-three of 3,275 patients with DS were included in this study. Matching number of consecutive patients without DS were identified (mean age: 16 years). Patients with DS were significantly shorter than those without DS. Seven of nine parameters related to ALM were significantly lower in patients with DS than in those in the control group, including anterior wall height (AH), posterior wall height (PH), their ratio, and arch-ALM angle. On adjusting data for patient height, patients with DS had a smaller PH, lower PH/AH ratio, and steeper arch-ALM angle than the control group. Patients with DS had a smaller posterior ALM wall and a steeper arch-ALM angle than the control group without DS. This information is important for surgical planning of safe posterior ALM exposure and safe instrumentation for surgical stabilization in patients with DS.

Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

To address the global energy shortage and mitigate greenhouse gas emissions on a massive scale, it is critical to explore novel and efficient photocatalysts for the utilization of renewable resources. Bi-based metal oxide (Bi x MO y ) semiconductors composed of bismuth, transition metal, and oxygen atoms have demonstrated improved photocatalytic activity and product selectivity. The vast number of element combinations available for Bi x MO y materials provides a huge compositional space for the rational design and isolation of promising photocatalysts for specific applications. In this study, we have systematically investigated the electronic and optical properties over Bi2O3 and a series of selected Bi x MO y group materials (BiVO4, BiFeO3, BiCoO3, and BiCrO3) by calculating band structure, basic optical property features, mobility and separation of charge carriers. It is clearly noted that the band gap and band edge position of the Bi x MO y group materials can be tuned in a wide range in comparison to Bi2O3. Similarly, the light response of Bi x MO y also can be broadened from the ultraviolet to the visible light region by adjusting the selection of transition metals. Additionally, the analysis of the effective mass of charge carriers of these materials further confirms their possibility in photocatalytic reaction applications because of the appropriate separation efficiency and mobility of carriers. A selection of experimental investigations on the crystal structure, composition, and optical properties of Bi2O3, BiVO4, and BiFeO3 as well as their catalytic performance in the degradation of methylene blue over was also conducted, which agree well with the theoretical predictions.

The relationship between low and asymmetric handgrip strength and low muscle mass: results of a cross-sectional study on health and aging trends in western China

ObjectiveThe aim was to determine the relationship between low handgrip strength (HGS) only, asymmetric HGS only, and low HGS combined with asymmetric HGS and low muscle mass in the West China Health and Aging Trends Study (WCHAT) data.Study designIndividuals aged at least 50 years old were included in this cross-sectional study using WCHAT data. Demographic characteristics, such as age, marital status, education level, ethnicity, and drinking and smoking history, as well as chronic diseases, were recorded for all participants. The HGS of both hands was tested three times using a grip dynanometer with the participant in a standing position with arms extended, before recording the maximum value for both hands. The maximum value referred to values < 28 kg and < 18 kg for males and females, respectively. HGS ratios (non-dominant HGS/dominant HGS) of < 0.90 or > 1.10 suggest asymmetric HGS. The subjects were then allocated to the low HGS, asymmetrical HGS, and combined low and asymmetrical HGS (BOTH group) groups, and those with neither low nor asymmetric HGS (the normal group). The InBody 770 instrument was used for the analysis of muscle mass, with low muscle mass defined as a skeletal muscle mass index (SMI) of < 7.0 kg/m2 or < 5.7 kg/m2 for males and females, respectively. The associations between the different HGS groups and low muscle mass were assessed by logistic regression analysis.ResultsThe study included 1748 subjects, of whom 1272 (72.77%) were over the age of 60 years. The numbers of Han, Tibetan, and Qiang were 885 (50.63%), 217 (12.41%), and 579 (33.12%), respectively. A total of 465 individuals (26.60%) were classified as having low muscle mass, while 228 (13.04%), 536 (30.66%), and 125 (7.15%) participants were allocated to the low HGS, asymmetric HGS, and BOTH groups, respectively. The average SMI differed significantly between the normal group and the other groups (normal group vs. asymmetric HGS group vs. low HGS group vs. BOTH group: 6.627 kg/m2 vs. 6.633 kg/m2 vs. 6.492 kg/m2 vs. 5.995 kg/m2, respectively, P < 0.05). In addition, the prevalence of low muscle mass in the normal, asymmetric HGS, low HGS, and BOTH groups increased sequentially, with significant differences (normal group vs. asymmetric HGS group vs. low HGS group vs. BOTH group: 21.5% vs. 22.4% vs. 39.5% vs. 56%, respectively, P = 0.001). Further logistic regression analysis showed that the presence of low HGS (OR = 1.7, 95%CI: 1.203–2.402) and both low and asymmetric HGS (OR = 3.378, 95%CI: 2.173–5.252) were predictive of low muscle mass, with the chance being higher for the latter condition.ConclusionThe findings suggest that although asymmetrical HGS itself does not increase the chances of low muscle mass. When low HGS and a combination of both features (low HGS combined with asymmetric HGS) is present in subjects, the chance of low muscle mass increases.

Recovery of Copper Layer from Waste Mobile Phone Printed Circuit Board Without Crushing

Resource recovery and material reuse from waste is an art of circular economy. Waste mobile phone printed circuit boards contain a significant amount of nonferrous and precious metals, where copper is one of the dominant nonferrous elements. This paper presents the recovery of copper material using an electrochemical process from three samples of waste mobile phone printed circuit boards, each double-sided, where for sample preparation no crushing and dismantling are applied except that the painting mask is chemically removed. From mass analysis, the gross amount of the recovered copper from the sample materials was 5.94 g and the calculated average was 1.98 g per sample material. In this way, the copper layer from waste mobile phone printed circuit boards could be recovered economically at an early stage, which could reduce complexity and improve further material recovery compared to the traditional crushing practice.

A Sustainable Approach for Degradation of Alternariol by Peroxidase Extracted from Soybean Hulls: Performance, Pathway, and Toxicity Evaluation.

Alternariol (AOH), an emerging mycotoxin, inevitably exists widely in various food and feed commodities with cereals and fruits being particularly susceptible, raising global concerns over its harm to human and livestock health. The development of eco-friendly and efficient strategies to decontaminate AOH has been an urgent task. This study provided insight into the utilization of crude soybean hull peroxidase as a powerful biocatalyst for degrading AOH. The results confirmed that crude soybean hull peroxidase (SHP) could catalyze the oxidation of AOH by use of H2O2 as a co-substrate. The optimum reaction conditions for SHP-catalyzed AOH degradation were recorded at pH 4.0-8.0, at 42-57 °C, and at H2O2 concentration of 100-500 μM. Mass analysis elucidated the degradation of AOH through hydroxylation and methylation by crude SHP. Moreover, toxicological analysis indicated that crude SHP-catalyzed AOH degradation detoxified the hepatotoxicity of this mycotoxin. The performance of crude SHP to degrade AOH in food matrices was further evaluated, and it was found that the enzyme agent could achieve AOH degradation by 77% in wheat flour, 84% in corn flour, 34% in grape juice, and 26% in apple juice. Collectively, these findings establish crude SHP as a promising candidate for effective AOH degradation, with potential applications in the food and feed industry.

Fourier Transform Ion Trap Mass Analysis by Deciphering Ion Ejection Signals in the Frequency Domain.

Mass analysis in an ion trap is conventionally realized through time domain analysis of the ejected ion current collected from an electron multiplier (EM), in which the ion ejection time is found to have a correlation with the mass-to-charge (m/z) ratio of the ion. In this study, we investigated a new method for mass analysis by examining ion ejection signals in the frequency domain. Theoretical analysis and ion trajectory simulations show that ions of the same m/z ratio are ejected from an ion trap at regular intervals, producing a periodic pulsed signal on the EM. The period of this pulsed ejection signal is directly linked to the m/z values of the ions. To realize this method experimentally, a broadband preamplifier was built and integrated on a miniature ion trap mass spectrometer (the "Brick" series from Nier Inc.) to capture this pulsed ion ejection signal collected from the EM. Experimental results were in good agreement with theoretical and simulation analyses. This method has the potential to improve the mass resolution of an ion trap mass analyzer. As a proof-of-concept demonstration, a peak width of 0.1 Da at a m/z value of 281 was achieved in experiments.

Monitoring of OPFRs in WWTPs: Unveiling environmental insights with high resolution mass spectrometry

Exploring the occurrence pattern of organophosphate flame retardants (OPFRs) in environmental samples has attracted increasing attention lately. In the conventional wastewater treatment plants (WWTPs), OPFRs are not sufficiently removed and therefore are discharged to the aquatic environment. However, concerns arise from their release regarding the potential risk posed to organisms. Consequently, closely monitoring this group of emerging contaminants, along with the evaluation of the associated ecological risk are matters of utmost importance. Given the aforementioned information, influents and effluents from two WWTPs (WWTP-A and WWTP-S) in Thessaloniki were gathered during a 36-month sampling initiative spanning from 2020 to 2023 in order to evaluate the occurrence and concentration levels of OPFRs. The collected samples underwent solid-phase extraction and then preceded to analysis with a Q Exactive Focus Orbitrap mass analyzer. In the present study, except for the implementation of the target analysis approach, removal efficiencies and mass loads were further calculated. TBEP (tris-2-butoxyethylphosphate) and TEP (triethyl phosphate) were detected in all influent samples (%DF = 100 %) in WWTP-A while in WWTP-S only TCPP (tris-1-chloro-2-propyl phosphate) was omnipresent. In effluents of both WWTPs, only TEP maintained the same detection frequency (%DF = 100 %). The highest mean concentration levels in WWTP-S influents were calculated for TEP (327 ng/L) followed by TCPP (277 ng/L) while in WWTP-A the highest mean concentrations in influents were detected for TCPP (405 ng/L) and TDCP (Tris(1,3-dichloro-2-propyl)phosphate) (124 ng/L). In effluents, the highest mean concentration was reported for TCPP, in both WWTPs, reaching 295 ng/L and 240 ng/L in WWTP-S and WWTP-A respectively. Generally, OPFRs exhibited low to moderate average removal efficiencies. Positive and negative removal efficiencies were also noticed during the monitoring campaign. The average mass load in WWTP-S was as high as 10.1 mg/day/1000 inhabitants and in WWTP-A, 11 mg/day/1000 inhabitants in effluents. Finally, different mathematical tools were employed for the assessment of the risk posed to algae, invertebrates and fish. For the toxicity assessment in these three trophic levels the worst-case scenario was taken into consideration. Generally, all the target analytes presented low or medium values in all trophic levels for acute and chronic toxicity.

Scale effect of rock discontinuity considering all morphological information

Having an accurate understanding of the scale effect of surface morphology characteristics is crucial to examining the mechanical behavior of rock structural plane. At present, the quantification and sampling methods of surface morphology show diversity, which is the potential reason for the inconsistent research conclusions on scale effect. Firstly, based on mathematical statistics and correlation analysis, the most representative parameter is proposed from hundreds of morphological parameters. Then, the previous scale effect sampling methods are analyzed. In order to ensure that the selected samples are representative, a novel sampling method, considering all morphological information, is proposed. By means of the novel quantification and sampling methods, the size effect characteristics are systematically analyzed. Under the conditions of different rock types, shear directions and sampling locations, etc., discontinuity roughness does not change significantly with sampling scale. As sampling scale increases, the distribution range of representative samples is gradually concentrated, the total amount decreases, and the proportion increases. However, the distribution of representative samples on the initial structural plane does not show obvious regularity. These findings would provide theoretical support for the deformation control and stability analysis of rock mass in engineering.

CT Anatomical Analysis of C4 Pedicle and Lateral Mass in Children Aged 0-14 in Southern China.

The C4 is the transition point between the upper and lower cervical vertebrae and plays a pivotal role in the middle of the cervical spine. Currently, there are limited reports on large-scale sample studies regarding C4 anatomy in children, and a scarcity of experience exists in pediatric cervical spine surgery. The current study addresses the dearth of anatomical measurements of the C4 vertebral arch and lateral mass in a substantial sample of children. This study aims to measure the imaging anatomy of the C4 vertebral arch and lateral mass in children under 14 years of age across various age groups, investigate the growth and development of these structures. We measured 12 indicators, including the size (D1, D2, D3, D4, D5, D6, D7, and D8) and angle (A, C, D, and E) of the C4 vertebral arch and lateral mass, in 513 children who underwent cervical CT examinations at our hospital. We employed the aggregate function for statistical analysis, conducted t-tests for difference statistics, and utilized the least squares method for regression analysis. Overall, as age increased, there was a gradual increase in the size of the vertebral arch and lateral mass. Additionally, the medial inclination angle of the vertebral arch decreased, and the lateral mass flattened gradually. The rate of change decreased gradually with age. The mean value of D1 increased from 2.31 mm to 3.88 mm, of D2 from 16.75 mm to 29.2 mm, of D3 from 2.21 mm to 4.92 mm, and of D4 from 7.34 mm to 11.84 mm. Meanwhile, the mean value of D5 increased from 5.2 mm to 9.71 mm, of D6 from 10.19 mm to 16.16 mm, of D7 from 2.53 mm to 5.67 mm, and of D8 from 6.11 mm to 11.45 mm. Angle A ranged from 49.12° to 54.97°, angle C from 15.28° to 19.83°, angle D from 39.91° to 53.7°, and angle E from 18.63° to 28.08°. Prior to cervical spine surgery in children, meticulous CT imaging anatomical measurements is essential. The imaging data serves as a reference for posterior C4 internal fixation, aids in designing posterior cervical screws for pediatric patients, and offer morphological anatomical references for posterior cervical spine surgery and screw design in pediatric patients.

Incidental detection of pancreatic cancer by F-18-fluorodeoxyglucose positron emission tomography/computed tomography in a patient with hereditary breast and ovarian cancer syndrome

Patients with hereditary breast and ovarian cancer syndrome (HBOC) are associated with an increased risk of developing pancreatic cancer (PC) than the general population. There is no consensus about the clinical value of F-18-fluorodeoxyglucose (FDG)-positron emission tomography/computed tomography (PET/CT) in patients with HBOC. We report a patient with HBOC in whom PC was detected incidentally by PET/CT. A 48-year-old woman complaining of a right breast mass sought evaluation at our hospital. Her older brother died of PC at 49 years of age. Histologic analysis of the breast mass revealed breast cancer (BC). FDG-PET/CT showed unanticipated FDG accumulation in the pancreas. Magnetic resonance cholangiopancreatography (MRCP) revealed a mass in the pancreas approximately 25mm in size. Endoscopic ultrasound guided-fine needle aspiration biopsy (EUS-FNA) demonstrated PC. Genetic testing showed a BRCA2 pathologic variant [NM_000059.4(BRCA2): c.9076C > T (p.Gln3026Ter)]. She was referred to a university hospital and underwent surgery after neoadjuvant chemotherapy for PC. It is difficult to detect operable PC in most patients. The diagnostic utility of PET/CT for PC in high-risk patients, such as those with HBOC, is undetermined. Our case has demonstrated the clinical value of PET/CT in detecting incidental PC in HBOC patients.

Heracleum sosnowskyi pyrolysis – Energy and environmental aspects of biochar utilization

The Heracleum sosnowskyi is a highly invasive plant species known for its rapid spread and the significant threat it poses to the ecosystem and human health, primarily due to its furanocoumarin content. In the present study, for the first time the pyrolysis process (200–600 °C) of Heracleum was conducted, demonstrating its efficacy in utilizing the material as feedstock and generating valuable solid by-products. It was found that biochar produced at temperatures of 200–300 °C is suitable for solid fuel production (HHV 20.2–24.1 MJ·kg−1) and has strong hydrophobic properties, while pyrolysis over 400 °C promotes the improvement of fertilizing properties by increasing the content of micro and macronutrients (K=112.4 g·kg−1 at 600 °C). The mass and energy analysis proved that in specific conditions (for dry > 300 °C; for wet > 400 °C), pyrolysis can be an effective way for Heracleum biomass conversion into valuable biochar without the need for external energy.

Synthesis, characterization, biological evaluation and molecular docking study of some novel phenoxy methyl linked 1,2,3-triazole derivatives bridged with amide functionalities via ‘click chemistry’ approach

Herein, a new series of phenoxy methyl linked 1,4-disubstituted 1,2,3-triazole derivatives (SR1–SR16) was synthesized by click reaction and copper-catalyzed Huisgen [3 + 2] cycloaddition in the presence of copper sulphate and sodium ascorbate. All the newly synthesized compounds were characterized via Mass, 1H NMR, 13C NMR, FT-IR spectroscopy, and elemental analysis and evaluated for their antimalarial and antimicrobial activities. Among the synthesized compounds, SR12 containing naphthyl substituent is found to be the most active compound with IC50 of 18.60 μM in antimalarial activities and SR7 and SR9 were found to exhibit good antimicrobial activity at 600.83 μM and 614.12 μM concentration respectively. The antimalarial activity of the synthesized compounds was further supplemented by molecular docking studies against the PfDHFR (PDB ID- 3QGT) receptor, revealing that the remarkable binding affinity values and key interactions as compared to the standard reference Chloroquine. The drug-likeness properties of these compounds were supported by predicted pharmacokinetics.

Utilizing Limestone Alone for Integrated CO2 Capture and Reverse Water-Gas Reaction in a Fixed Bed Reactor: Employing Mass and Gas Signal Analysis

The integrated CO2 capture and utilization coupled with the reverse water-gas shift reaction (ICCU-RWGS) presents an alternative pathway for converting captured CO2 into CO in situ. This study investigates the effectiveness of three calcium-based materials (natural limestone, sol-gel CaCO3, and commercial CaCO3) as dual-functional materials (DFMs) for the ICCU-RWGS process at intermediate temperatures (650–750 °C). Our approach involves a fixed-bed reactor coupled with mass spectrometry and in situ Fourier transform infrared (FTIR) measurements to examine cyclic CO2 capture behavior, detailed physical and chemical properties, and morphology. The in situ FTIR results revealed the dominance of the RWGS route and exhibited self-catalytic activity across all calcium-based materials. Particularly, the natural limestone demonstrated a CO yield of 12.7 mmol g−1 with 100% CO selectivity and 81% CO2 conversion. Over the 20th cycle, a decrease in CO2 capture capacity was observed: sol-gel CaCO3, natural limestone, and commercial CaCO3 showed reductions of 44%, 61%, and 59%, respectively. This suggests inevitable deactivation during cyclic reactions in the ICCU-RWGS process, while the skeleton structure effectively prevents agglomeration in Ca-based materials, particularly in sol-gel CaCO3. These insights, coupled with the cost-effectiveness of CaO-alone DFMs, offer promising avenues for efficient and economically viable ICCU-RWGS processes.

Synthesis of new pyrazine-pyrazole-thiazolidin-4-one and pyrazine-triazole-thiazolidin-4-one conjugates, molecular modelling and docking as antimicrobial agents

The ever-increasing incidence of microbial resistance provide a significant peril to the scientific community. Thus, the need for the discovery and development of new antimicrobial agents is becoming critical. An effective approach to address this challenging problem is to generate hybrid molecules by combining two or more pharmacophores covalently linked to a single-molecule platform. Antimicrobial hybrids have been proposed as promising solution to overcome drug resistance and/or presumably having a broader spectrum of activity. This guided us to synthesize a new series of eight final target pyrazine-pyrazole-thiazolidin-4-one and pyrazine-triazole-thiazolidin-4-one hybrids 7, 8a-c, 12, and 13a-c and investigate their biological activities. Characterization of the designed hybrids were performed using IR, 1H NMR, 13C NMR, and mass analyses. The DFT/B3LYP approach revealed that the synthesized hybrids had a non-planar configuration. The nitrobenzylidene derivatives 8c and 13c exhibited the highest polarizability and hyperpolarizability. We examined the antimicrobial activity, DNA gyrase inhibition, molecular docking, and Swiss ADME analysis of different pyrazine-pyrazole-thiazolidin-4-one and pyrazine-triazole-thiazolidin-4-one conjugates. These compounds are effective against a number of bacterial and fungal strains, suggesting possible treatments for certain infections. DNA gyrase inhibition experiments demonstrated that conjugate 13b was more effective than novobiocin. A molecular docking study sheds light on the binding affinities and interactions of these conjugates with target proteins, revealing strong and specific bindings for numerous conjugates. Swiss ADME studies examine important pharmacokinetic parameters and show issues with bioavailability and membrane permeability in the mouth because of variations in molecular weight, lipophilicity, and hydrogen bond interactions. Swiss ADME studies have studied the drug-like qualities of these conjugates, revealing their potential in antibacterial applications.

Performance Evaluation of an EI&CI Dual Ionization TOFMS Hyphenated with a Flow Modulated GC×GC System.

The use and compatibility of a dual-ionization TOFMS operating an EI source and a CI source in parallel using a single TOF mass analyzer with flow modulated two-dimensional GC (GC×GC) is described. Important figures of merit of the mass spectrometer that are required for two-dimensional GC hyphenation such as acquisition speed, ion source response, EI/CI switching, the GC transfer, and data alignment are carefully investigated and addressed. Improved fast switching ion optics allow switching in a 100 Hz frequency between EI and CI spectra sampled from the same GC×GC effluent. The spectra quality also influenced by the preseparation, especially of the EI source, is compared to a standard setup operating a single quadrupole MS coupled to the same GC system. Further, two setups including and excluding an additional flame ionization detector are presented. High increments in CI sensitivities are achieved by utilizing the high pumping efficiencies of the CI stage of the used mass spectrometer. By leading high flow ratios of the GC×GC modulation flows toward the CI source, the intensity can be increased by factors of up to 37 while maintaining the pressure balance of the less robust EI source. Finally, thermal desorption GC×GC-EI&CI-TOFMS analyses of traffic emission samples from a federal highway in Germany are executed with the presented setup.