Fragment Mass Research Articles

DECOMPOSITION MECHANISM OF ALKYLIDENE BRIDGED TETRAZOLES WITH DIFFERENT CARBON CHAIN LENGTHS.

Nitrogen-rich heterocycles, particularly tetrazole-based high-energy density materials (HEDMs) offer high performance, low sensitivity, and are eco-friendly. Despite the diversity of nitrogen-rich energetic heterocycles, many are sensitive to external stimuli, and the introduction of a methylene, ethylene, or C-C linkage between nitrogen-rich heterocycles is a successful strategy to improve mechanical sensitivity and thermal stability. Understanding the potential anomalous thermal or kinetic behavior of such molecules is crucial for the design of new HEDMs and practical applications of these molecules. We have investigated the influence of introducing an alkylidene bridge between the energetic nitrogen heterocycles on the decomposition mechanism and pathway of different bridged tetrazoles, namely 5,5'-Bis-1H-tetrazole, 1,2-Bis(5-tetrazolo)methane, and 1,2-Bis(5-tetrazolo)ethane, using thermal experiments, mass spectrometry, and computational analysis. Kinetic parameters were evaluated using a non-linear integral method, and decomposition pathways were proposed based on mass fragmentation data. Stability comparisons were made using HOMO-LUMO gap and electrostatic potential (ESP) values from computational calculations.

Enhanced Payload Localization in Antibody-Drug Conjugates Using a Middle-Down Mass Spectrometry Approach with Proton Transfer Charge Reduction.

Antibody-drug conjugates (ADCs) represent a novel class of immunoconjugates with growing therapeutic relevance, since they combine the efficacy of cytotoxic drugs with the specificity of antibodies. However, by design, ADCs introduce structural features into the monoclonal antibody scaffold that complicate their analysis. Payload attachment to cysteine or lysine residues can often result in product heterogeneity, regarding both the number of attached drug molecules and their conjugation site, necessitating the use of state-of-the-art MS instrumentation to elucidate their complexity. In middle-down mass spectrometry (MD MS), the gas-phase sequencing of ∼25 kDa ADC subunits with different ion activation techniques generally produces rich fragmentation mass spectra; however, spectral congestion can cause some fragment ions to go undetected, including those that can pinpoint the exact location of payload conjugation sites. Proton transfer charge reduction (PTCR) can substantially simplify fragment ion spectra, thereby unveiling the presence of product ions whose signals were previously suppressed. Herein, we present an MD MS strategy relying on the use of PTCR to investigate a cysteine-based ADC mimic with a variable drug-to-antibody ratio, targeting the unambiguous localization of payload conjugation sites. Unlike traditional tandem MS experiments (MS2), which could not provide a complete map of conjugation sites, a single PTCR-based experiment (MS3) proved to be sufficient to achieve this goal across all variably modified ADC subunits, including isomeric ones. Combining the results obtained from orthogonal ion activation techniques followed by PTCR further strengthened the confidence in the assignments.

Construction of a deterministic mathematical model for the spatial-mass distribution of random fragments produced by cased charge explosion

To evaluate the destructive effects of fragment impacts on structures or personnel, it is crucial to assess the velocity, mass, size, and impact location of the fragments, as well as establish the correlation between these factors. This paper presents the experimental measurement of fragment velocities produced by the explosion of a cased charge, the fragments resulting from the explosion are collected and steel plates are used to record the impact locations and sizes of the fragments. Based on the experimental results, the calculation models of fragment velocity, fragment mass distribution and fragment scattering angle are corrected, the spatial distribution models of fragment size and number are established, and the functional relationship between fragment mass and size is constructed. Given the aforementioned research findings, the fragment spatial-mass distribution models based on the size distribution function and based on the mass distribution function are constructed, and the fragment space-mass distributions corresponding to the number of impact regions of 1, 5 and 10 are analyzed, and the effect of the number of impact location divisions on the fragment space-mass distribution is explored. The research results show that, for the current test charge, the fragment spatial-mass distribution model based on the size distribution function aligns most accurately with experimental results when the impact regions is divided into 10. The number of impact locations designated within each region is directly proportional to the number of fragments in that specific region. Notably, the impact location of the largest fragment occurs at 0.8 times the length of the impact region, whereas the peak fragment impact density occurs at 0.743 times the length of the impact region. The spatial-mass distribution model proposed in this paper successfully correlates the velocity, mass, size and impact location of the fragments, providing a realistic theoretical representation of the spatial geometric distribution of the fragments.

Chemical Composition, In vitro and In silico Evaluation of Essential Oil Extracted from Mentha Piperita L. for Lung Cancer

Background: Mentha piperita, a naturally occurring herb, is utilized in medicinal formulations. It possesses abundant bioactive elements, including flavonoids and phenolic acid compounds,that exhibit various properties such as antioxidants, anti-inflammatory and anti-cancer. Objective: In the present study, chemical constituents of essential oil extracted from Mentha piperita were analyzed and identified through GC-MS. In vitro antiproliferative activity was performed on A549 lung cancer cell line lines. In silico study was conducted by Schrodinger’s Maestro’s software to identify chemical constituents in the plant as potential EGFR (Epidermal Growth Factor Receptors) inhibitors Methods: Hydro-distilled essential oil was analyzed by GC-MS to identify chemical components based on the retention index and mass fragmentation pattern, which was then tested for its antiproliferative activity by MTT assay against human lung cancer cell lines. All the identified constituents were investigated in silico for their affinity towards EGFR (Epidermal Growth Factor Receptors). Results: A total of thirty constituents were identified where D-carvone (56.69%), L-limonene (12.36%), squalene (3.36%), cis-carveol (2.93%), and α-amorphene (2.36%) were observed as major constituents of the essential oil. The essential mentha oil also exhibited antiproliferative activity against lung cancer cell lines with an IC50 value of 86.05 µg/ml. Furthermore, from the in silico study, five constituents were identified to have a better affinity for EGFR (Epidermal Growth Factor Receptors) than that of the standard drug Osimertinib. Conclusion: In the present study, the aerial part of the plant Mentha piperita was hydrodistilled.Thirty phytoconstituents were identified through GC-MS data. An in-silico study was performed using Schrodinger software, and a further in vitro study was performed in which essential oil showedgood antiproliferative activity against the A549 cancer cell line.

Re-investigation of the interplay of fission modes and non-equilibrium fission processes in heavy actinide nuclei 249Bk and 257Md

Measurements of mass and angular distributions of fission fragments from actinide nuclei 249Bk and 257Md, produced in fusion reactions 11B and 19F + 238U, are presented. Experimentally observed mass ratio distributions indicate “multi-chance fission” through the interplay of fission modes in the fission process, and they agree well with predictions from calculations using the GEF (“GEneral description of Fission observables”) model code. Furthermore, to test the signatures of events from non-compound nuclear processes in the fission of 249Bk and 257Md nuclei, Monte Carlo statistical decay model calculations using GEMINI++ were performed for the measured mass distribution at all energies. For comparison purposes, the fission fragment mass distributions of neighboring heavy actinide nuclei, previously measured in the fission of 250Cf and 254Fm nuclei produced by 12C and 16O projectiles on a 238U target, are also presented. The measured angular anisotropy data for the 19F + 238U reaction differ from the results of the Transition State Model (TSM) at energies below the fusion barrier. As a result of the present study, we suggest considering the interplay between K relaxation time, dynamic dissipation, and their influence on shell correction to understand the evolution of fission dynamics in heavy-ion-induced actinide nuclei.

Simultaneous qualitative and quantitative analysis for evaluating constituents of Atractylodis macrocephalae rhizome by UPLC-QTOF-MS

AbstractAtractylodis macrocephalae rhizome (AMR) belongs to medicine food homology. Its' clinical application of invigorating the spleen-stomach of AMR was applied to various diseases. In this research, a UPLC-QTOF-MS method was developed for qualitative and quantitative analysis of AMR, simultaneously. A Waters Acquity BEH C18 column (2.1 mm × 100 mm, 1.7 μm particle size) was used for separation of AMR multi-components. The column was eluted with a mobile phase of 0.1% formic acid-water and 0.1% formic acid-acetonitrile. Electron spray ionization with positive-ion mode and external standard method was utilized for quantifying the nine analytes in AMR. Constituents of AMR were scanned by UPLC-QTOF-MS and then identified by mass fragments and chromatographic information compared with the published literature and reference standards. Under positive mode, a total of 61 chemical compositions including 16 terpenoids, 8 polyacetylenes, 6 aromatics, 5 flavonoids, 5 coumarins, 5 organic acids, 4 amino acids, 3 fatty acids, 3 aliphatics, 2 steroids, and 2 alkenes, a nucleoside and an aldehyde were identified. Simultaneously, the contents of three amino acids (L-tyrosine, L-phenylalanine, and L-tryptophan), three sesquiterpenoids (atractylenolide Ⅲ, atractylenolide Ⅱ, and atractylenolide Ⅰ), a flavonoid (rutin), an organic acid (ferulic acid), and a pentacyclic triterpenoid (oleanolic acid) were determined in seventeen AMR batches. Amino acids and triterpenoid were quantified for the first time in AMR. The UPLC-QTOF-MS method developed in this article was reliable, practical, and useful for qualitative and quantitative evaluation of AMR multi-components.

Influence of explosive type and constant γ in Mott’s stochastic model on terminal-ballistics parameters of high-explosive warheads using numerical simulations

The research examined the use of numerical simulations for high-explosive (HE) munitions. Lagrange and Euler solvers from Ansys Autodyn, whose brief theoretical synopsis is given, were utilized. Numerical program modeling of materials under dynamic loads (explosives and solid bodies) is also explained. The study also provides a brief summary of relevant research works that address numerical simulations of the fragmentation of HE projectiles (warheads). First, using data from other authors, the numerical model in this paper was effectively validated. The original research in the publication included an evaluation of the influence of explosive type on mass distribution, as well as velocity and the kinetic energy of fragments on cylindrical warheads, along with some recommendations and findings. Results show that ordered by values of initial fragment velocity are explosives: Trinitrotoluen (TNT), H6, Comp. B, Octol, PBX-9404-3, and LX-10-1. Explosives LX-10-1 and PBX-9404-3 showed similar performance because both explosives are HMX-based mixtures, with LX-10-1 having 0.5% more Octogen (HMX). The greatest (fastest) expansion of fragments (for the given time frame of 150 µs) is present in the most potent explosives (LX-10-1 and PBX-9404-3) since they have the largest detonation velocities. In the configurations with stronger explosives (Octol, LX-10-1, PBX-9404-3), the front and rear cover of the cylinder is more fragmented than in the case of weaker explosives. The highest number of fragments is obtained with PBX-9404-3 explosive, 142% higher than using TNT charge. Also, as part of the original research in the paper, an assessment of the influence of the constant γ in Mott’s stochastic fragmentation model on the mass distribution of fragments and their kinetic energy was made. Results indicate that constant γ has the greatest influence on the number of very small fragments, which can be used when calibrating this constant with experimental data. The masses of fragments are relatively uniform (for all γ values) up to the mass group of 50–100 g, above which the most massive fragments are obtained when γ = 5. Most of the fragments have relatively high energy where that is, fragments of mass 0.5–2 g have an average kinetic energy of 470–650 J, while fragments of masses 50–100 g have an average kinetic energy of 50–85 kJ. Described numerical simulations are a valuable tool for HE warhead designers, as they can minimize the time and expense associated with optimizing HE munition design and effectiveness evaluation when used in conjunction with available analytical techniques and experimentation procedures.

Proteomic analysis of post-COVID condition: Insights from plasma and pellet blood fractions

BackgroundPersistent symptoms extending beyond the acute phase of SARS-CoV-2 infection, known as Post-COVID condition (PCC), continue to impact many individuals years after the COVID-19 pandemic began. This highlights an urgent need for a deeper understanding and effective treatments. While significant progress has been made in understanding the acute phase of COVID-19 through omics-based approaches, the proteomic alterations linked to the long-term effects of the infection remain underexplored. This study aims to investigate these proteomic changes and develop a method for stratifying disease severity. MethodsUsing Sequential Window Acquisition of All Theoretical Fragment Ion Mass Spectra (SWATH-MS) technology, we performed comprehensive proteomic profiling of blood samples from 65 PCC patients. Both plasma and pellet (cellular components) fractions were analyzed to capture a wide array of proteomic changes associated with PCC. ResultsProteomic profiling revealed distinct differences between symptomatic and asymptomatic PCC patients. In the plasma fraction, symptomatic patients exhibited significant upregulation of proteins involved in coagulation, immune response, oxidative stress, and various metabolic processes, while certain immunoglobulins and proteins involved in cellular stress responses were downregulated. In the pellet fraction, symptomatic patients showed upregulation of proteins related to immune response, coagulation, oxidative stress, and metabolic enzymes, with downregulation observed in components of the complement system, glycolysis enzymes, and cytoskeletal proteins. A key outcome was the development of a novel severity scale based on the concentration of identified proteins, which correlated strongly with the clinical symptoms of PCC. This scale, derived from unsupervised clustering analysis, provides precise quantification of PCC severity, enabling effective patient stratification. ConclusionsThe identified proteomic alterations offer valuable insights into the molecular mechanisms underlying PCC, highlighting potential biomarkers and therapeutic targets. This research supports the development of tailored clinical interventions to alleviate persistent symptoms, ultimately enhancing patient outcomes and quality of life. The quantifiable measure of disease severity aids clinicians in understanding the condition in individual patients, facilitating personalized treatment plans and accurate monitoring of disease progression and response to therapy.

A Rapid Analysis Method for Determination of Hydrocarbon Types in Aviation Turbine Fuel by Gas Chromatography-Mass Spectrometry.

A rapid analysis method for determination of hydrocarbon types in aviation turbine fuel was investigated in this study. A kind of reversible adsorption material packed as an unsaturated trap was used to separate saturated hydrocarbons and unsaturated hydrocarbons in the GC-MS system. No manual process or organic reagent was needed during the entire analysis process. The contents of 13 kinds of hydrocarbons, including paraffins, monocycloparaffins, dicycloparaffins, tricycloparaffins, monoolefins, cycloolefins, alkylbenzenes, CnH2n-8 aromatics, CnH2n-10 aromatics, naphthalenes, CnH2n-14 aromatics, CnH2n-16 aromatics, and CnH2n-18 aromatics were calculated by the characteristic mass fragments detected by MS with the modified matrices of ASTM D2425. The overall analysis time was less than 10 min. The precision of this test method has been conducted with 8 laboratories attended and 16 samples analyzed. The performance of this new method was demonstrated by comparing the results tested by ASTM D1319, ASTM D2425, and ASTM D6379. This rapid analysis method can provide hydrocarbon compositions of aviation turbine fuels or other liquid hydrocarbon samples within the same distillation range.

Ab initio strewn field for small asteroids impacts

In recent years, nine small near-Earth asteroids were discovered a few hours before the collision with the Earth: these are about one metre in diameter objects that have all disintegrated in the atmosphere, generating bright fireballs without causing damage. In some cases, several meteorites have been recovered. In cases like these, it is not always possible to triangulate the fireball generated by the asteroid’s fall to circumscribe the strewn field position. For this reason, it can be important to compute a strewn field “ab initio”, i.e. propagating the asteroid’s trajectory in the atmosphere starting from the initial conditions obtained directly from the heliocentric orbit, coupled with some reasonable hypothesis about the mean strength and the mass of the fragments to “sample” the strewn field. By adopting a simple fragmentation model coupled with a real atmospheric profile, useful results can be obtained to locate the strewn field, as we will show for the recent falls of asteroids 2024 BX1, 2023 CX1 and 2008 TC3. It was possible to locate the strewn field of our study cases with an uncertainty of the order of one kilometre with the mean strength in the range 0.5–5 MPa and the mass of the possible final fragments in the 1 g–1 kg range. We have also verified that a pancake phase after fragmentation is unnecessary to locate the strewn field for a small asteroid fall.

SWATH-MS Based Secretome Proteomic Analysis of Pseudomonas aeruginosa Against MRSA.

The study uses Sequential Window Acquisition of All Theoretical Fragment Ion Mass Spectra (SWATH)-MS in conjunction with secretome proteomics to identify key proteins that Pseudomonas aeruginosa secretes against methicillin-resistant Staphylococcus aureus (MRSA). Variations in the inhibition zones indicated differences in strain resistance. Multivariate statistical methods were applied to filter the proteomic results, revealing five potential protein biomarkers, including Peptidase M23. Gene ontology (GO) analysis and sequence alignment supported their antibacterial activity. Thus, SWATH-MS provides a comprehensive understanding of the secretome of P. aeruginosa in its action against MRSA, guiding future antibacterial research.

Social Rationality and Human Reasoning: Logical Expressivism and the Flat Mind.

This paper attempts to reconcile the claims that the mind is both flat (Chater, 2018) and highly rational (Oaksford & Chater, 2020). According to the flat mind hypothesis, the mind is a mass of inconsistent and contradictory fragments of experience. However, standard accounts of rationality from formal epistemology argue that to be rational, our beliefs must be consistent, and we must believe all the logical consequences of our beliefs. A social account of rationality is developed based on Brandom's (1994) logical expressivism, in which respecting the norms of logic and probability theory is still central but where these standards apply to our public commitments in social dialogical contexts rather than to our individual belief systems (Skovgaard-Olsen, 2017). According to this account, even if someone's individual beliefs are inconsistent, they cannot be condemned as irrational if they acknowledge the inconsistency and seek to resolve it. It is shown how this approach interacts with people's fragmented and shallow world knowledge, and its social distribution yields some counterintuitive consequences, such as it sometimes being rational individually not seeking to resolve contradictions. Other consequences of this social expressivist approach are considered, including for dual process theories of reasoning, our view of beliefs, the status of logic, and Fodor's (1983) view of central systems. It is concluded that people can have flat minds and yet be highly rational.

Structural response of steel-concrete composite panels to near field simultaneous blast and fragmentation loading

Steel-concrete composite sandwich panels are used in blast doors or blast walls to protect personnel and equipment in explosive environments due to their superior performance against blast effects. In the design of such panels, most design methods treat blast and fragment loading independently for far-field explosions. However, the synergistic effects of combined blast and fragments loading should be accounted for in close-in explosion scenarios. In this study, a field test program was conducted to assess the damage of the steel-concrete composite panels subjected to close-in explosion of cased charges at various scaled distance between 0.39 and 0.78 m/kg1/3. Characterization test of cased charge detonation was performed to explore the combined loading effect. The analysis includes the pressure-time history from the cased charge detonation, distribution of the fragment masses and velocities over the test panels. The structural damage and response of the composite panels against the combined loading effects was measured. The results indicated that in addition to the damage from the blast wave, the panel was remarkably damaged by the fragment impact. Despite the significant structural damage, the panels maintained its structural integrity after the tests. Additionally, quasi-static load tests were conducted on the panels to quantify their load resistant differences in pristine condition and various damaged conditions due to the explosive effects.

Advances in Mass Spectrometry Fragmentation Techniques for Peptide and Protein Characterization: CID to ETD

Mass spectrometry (MS) has transformed the field of proteomics by enabling the precise analysis of proteins and peptides at the molecular level. The heart of this analysis is the process of fragmentation, which plays a pivotal role in elucidating amino acid sequence, identifying post-translational modifications (PTMs), and characterizing structural features. Peptides and proteins are first ionized and then subjected to fragmentation techniques such as Collision-Induced Dissociation (CID), Electron-Transfer Dissociation (ETD), and Electron-Capture Dissociation (ECD). These techniques induce fragmentation along the peptide backbone, generating characteristic fragment ions (b and y ions, c and z ions) that reflect the sequence of amino acids. The mass-to-charge (m/z) ratios of these fragment ions provide crucial data for de novo sequencing and PTM identification. Furthermore, fragmentation patterns can reveal insights into protein folding, interactions, and dynamics. This article provides the detailed view of mass fragmentation techniques in peptides and proteins, highlighting its importance in advancing proteomic research and its applications in fields ranging from biomarker discovery to drug development.

Research on Damage Evolution Mechanism of Layered Rock Mass under Blasting Load

Rock mass consists of many discontinuities, such as faults, joints, etc., and layered joints are a common kind of rock mass structure. The joints affect the stress wave propagation, and blasting is an economical and efficient rock fragmentation method for rock mass engineering. So, the rock mass fragmentation effect and construction progress are affected by these layered joints. Numerical studies were carried out to analyze the damage evolution process of intact rock and rock mass with layered joints subjected to blasting loads based on the Riedel–Hiermaier–Thoma (RHT) model in LS-DYNA software (smp s R11.0.), and the effects of the location of initiation points and the fracture distribution on dynamic damage evolution of the rock mass were discussed. Bottom initiation tends to direct the blasting energy toward the blasthole mouth, resulting in effective rock fragmentation and ejection. Gradually adjusting the initiation point upward can improve the stress and damage distribution, allowing some of the blasting stress waves to propagate toward the bottom and enhance the fragmentation of the rock at the bottom. The distribution of layered joints exacerbates the damage to the rock mass on the upstream surface, but also acts as a certain shield to the propagation of stress waves, increasing the asymmetry of the damage distribution. It is useful to know the damage mechanism of the rock mass with layered joints to improve the effect of rock mass fragmentation by blasting. These results have very important theoretical significance and application value for the optimization of blasting construction technology.

A charge reversal approach for the sensitive quantification of dicarboxylic acids using Liquid chromatography-tandem mass spectrometry

Dicarboxylic acids (DCAs) are essential for intermediate metabolism and are implicated in multiple processes associated with various diseases. Several DCAs contribute to energy metabolism, impact mitochondrial function, and play a crucial role in body function. However, the low abundance of some DCAs in various body fluids makes their quantification particularly challenging. Therefore, an extremely sensitive method is required to determine DCA level fluctuations in biological samples in different diseases. We developed and optimized an LC-MS/MS method to quantify DCAs. We achieved charge reversal of the compounds from negative to positive ionization through chemical derivatization with dimethylaminophenacyl bromide (DmPABr) targeting the carboxyl group (R-COOH) under mild basic conditions. Derivatization enhanced sensitivity, mass fragmentation, and chromatographic separation for LC-tandem mass spectrometric quantification. The method was analytically optimized and demonstrated excellent linearity for individual DCAs (R2>0.99), as well as an exceptionally lower limit of detection (LLOD<266 fg) and lower limit of quantification (LLOQ<805 fg) for all DCAs. Furthermore, most derivatized DCAs were stable at room temperature and after ten repeated freeze−thaw cycles. After DCA extraction and quantification detection, we found differences in their distribution in plasma and urine. The rank order for DCAs in plasma is C4>C6>C7>C9>C5>C8>C22, whereas in the urine sample, the order is C4>C7>C6>C9>C5>C8>C10. For longer chains (C > 16), their proportions were >10x higher in plasma than in urine. Our optimized method using LC-MS/MS enables the quantification of DCAs with excellent sensitivity. The method will help in future studies investigating dicarboxylic acids' crucial role in health and biomarker discovery studies using targeted metabolomics.

The analysis of damage mechanisms and vibration effects caused by cut blasting under various void shapes

The effect of the void shape on cut blasting is investigated by establishing a damage analysis model for a void using an improved calculation formula for stress on the wall of the void. Additionally, an optimization scheme is provided for the “square void cutting theoretical model.” The vibration effect of the rock mass outside the excavation area is simultaneously monitored, and its validity is substantiated through experimental and simulation-based verification. The findings indicate that the variation of q2sinθ over time aligns with the dynamic loading process of wall stress in holes. Under the influence of longitudinal waves, thin-walled circular damage occurs, and tensile effects from reflected waves are influenced by impedance. In a square void cutting model, two-stage stress waves cause tensile shear damage and inward collapse in the rock mass along hole walls. The explosive energy generated by square holes significantly contributes to fragmentation of rock masses. The circular empty-hole cutting model generates significant vibrations in central areas due to resistance. Vibration velocity in 45° direction for circular holes is lower than that for square voids outside cuts while vibration velocity remains equivalent between circular and square holes at 90° direction.

Quantitation of Usnic acid from three Usnea species, its commercial formulations Using High-Performance Thin-Layer Chromatography-Mass Spectrometry (HPTLC-MS) and their metabolite profiling using UPLC-QTof-MSE.

The genus Usnea (Parmeliaceae; lichenized Ascomycetes) is pale grayish-green fruticose lichens which grow as leafless mini-shrubs and comprise about 360 species. Most of the Usnea species are edible and is utilized in preparation of traditional foods as well as in medicines to combat wide range of ailments. The goal of this work was to quantify usnic acid in three Usnea spp. [Usnea ghattensis (UG), Usnea orientalis (UO) and Usnea undulata (UU)] using HPTLC-MS and chemical profiling of acetone extracts using UPLC-QTof-MSE resulted in the identification of sixteen compounds based on their MS/MS fragmentation patterns. Hyphenated techniques, HPTLC-MS and UPLC-QTof-MSE have been proposed to quantify usnic acid and analysis of metabolites in the crude extracts qualitatively. This method allowed tentative characterization of metabolites from Usnea spp. The quantification study showed the excellent linearity of the usnic acid at 0.25-1 µg/band with a correlation coefficient r 2>0.99, and LOD, LOQ was found to be 51.7 and 156.6 ng/band, respectively. Further, UPLC-QTof-MSE analysis of crude extract led identification of lichen substances through their exact molecular masses and MS/MS fragmentation studies. The present study summarizes HPTLC method for quantification of usnic acid in three different Usnea spp. Along with two herbal formulations containing Usnea spp. as the ingredient and developed method was validated as per the ICH guidelines and further UPLC-QTof-MSE analysis provides characterization of the sixteen different secondary metabolites based on their mass fragmentation studies. Rapid HPTLC method for quantification of usnic acid in three different Usnea spp. along with two herbal formulations and metabolite profiling using UPLC-QTof-MSE.

Reaping the Chemical Diversity of Morinagamyces vermicularis Using Feature-Based Molecular Networking.

Moringadepsin (6) and chaetone B (7) were isolated by us in the course of a conventional chemical screening of Morinagamyces vermicularis CBS 303.81, a fungus belonging to the relatively underexplored family Schizotheciaceae of the phylum Ascomycota. Since these metabolites did not account for the antifungal activity observed in a crude extract of this fungus, we utilized an MS/MS-based molecular networking approach to get a thorough insight into the secondary metabolites produced by this strain. Manual annotation of high-resolution fragmentation mass spectra by CANOPUS classified a major molecular family as putatively new thiodiketopiperazines. However, these results were opposite to the results of ChemWalker analysis based solely on MS/MS data, assigning these metabolites as various polyketides. Thus, targeted preparative HPLC isolation focusing on the most abundant features within this major molecular family resulted in the isolation of five secondary metabolites. Their structures were elucidated based on HRMS and NMR data as four new thiodiketopiperazine derivatives, botryosulfuranols D-G (1-4), alongside the known botryosulfuranol A (5). Compounds 1-3 and 5 exhibited moderate to weak antifungal activity against different test strains, accounting for the initial antifungal activity observed for its crude extract. Our study stressed the importance of full NMR-based structure elucidation for metabolomics research.

Study on the evolution characteristics of coal mass spalling during coal and gas outbursts

The process of coal and gas outbursts (called outbursts for short) are commonly accompanied by coal mass spalling and fragmentation, but the formation mechanism of spalling is still unclear. To clarify this mechanism, this research constructs multi-layered combined coal-rock mass model. Based on the stress wave propagation mechanism, it’s found that outbursts initially start from ‘weak layer’. Besides, there are two significant results by analyzing the process of unloading waves formed by sudden pressure relief of the excavation face. Firstly, in the axial direction, due to the internal impact of the coal mass during the unloading wave propagation, the load shock wave is formed. The tensile stress is formed on the surface of the coal mass, resulting in rapid damage to the coal mass and even multi-layered spalling. Secondly, in the radial plane, permanent standing surfaces will be formed when the unloading wave catches up with the plastic load wave. Under effect of the unloading wave, internal impact will occur a series of load shock wave, resulting in the formation of multi-layered spalling in the radial plane. In addition, the attenuation law of the load shock wave generated by the internal impact in multi-layered coal mass is also analyzed, results showed that the thickness of coal mass spalling formed far away from the free surface will increase. Finally, the three-dimensional dynamic damage path and the spindle shape damage area formation mechanism in coal mass under external dynamic load are analyzed, which provides a new idea for elucidating the outbursts mechanism.