Crassula species are traditionally used and possess anti-inflammatory properties, but Crassula tetragona L. remains largely unexplored. This study intended to characterize C. tetragona aerial parts' phytoconstituents and assess its anti-ulcerative potential via the PPARγ/SIRT1 pathway. Aerial parts of C. tetragona were extracted using n-hexane (CT1) and 70% aqueous methanol (CT2). Phytoconstituents were profiled by HPLC-ESI-MS/MS (negative ion mode), and phenolics were quantified by MRM-LC-ESI-MS/MS. Column chromatography and NMR were used to separate and identify the compounds. Ulcerative colitis (UC) was induced in rats by intrarectal acetic acid (AA). Animals were assigned into six groups: control group: orally received vehicle for 7days, UC control group: orally received vehicle for 7days, and a rectal infusion of 2mL AA (4% v/v in saline) on the 8th day, 4 treated groups: received CT1 (200 and 400mg/kg/day), or received CT2 (200 and 400mg/kg/day), once daily for 7days by oral gavage and 2mL AA (4% v/v in saline) on the 8th day. HPLC-ESI-MS/MS identified 66 constituents, including 37 novel compounds, with CT2 exhibiting higher phenolic content. Naringenin, gallic acid, and quercetin were predominant. Five phenolic compounds were isolated from the bioactive extract CT2. Both CT1 and CT2 reduced AA-induced tissue damage, lowered inflammatory markers (calprotectin, CRP, TNF-α, IL-6), improved oxidative stress (reduced MDA, increased GSH, SOD), and upregulated SIRT1 and PPARγ. These results suggest C. tetragona attenuates UC via the SIRT1/PPARγ pathway, indicating its therapeutic potential.

Computational investigation of high Curie temperature, magnetic anisotropy and optical properties of new Zr based half-Heusler compounds.

Examination of lipid distributions in hydrogel-expanded mouse brain tissue using imaging mass spectrometry.

Identification and preparation of debromination products of DBDPE photodegradation by HPLC-APPI-MS coupled to semi-preparative liquid chromatography.

Geographical differentiation of onions (Allium cepa) cultivated in South Korea revealed by untargeted metabolomics and chemometric analysis.

Analysis of ethylene glycol (EG) and diethylene glycol (DEG) in oral liquid products using gas chromatography in tandem with Orbitrap spectrometer (GC-Orbitrap).

Evolution of water-soluble organic aerosol composition from clean days to haze episodes in rural area of North China Plain.

This study identified psychological empowerment profiles of women with breast cancer to provide a clinical care framework. This multicenter cross-sectional qualitative study used an interpretative phenomenological approach with semi-structured in-depth interviews. Participants were selected from five tertiary hospitals in northeast (Harbin and Shenyang), east (Nanjing), and northwest (Xi'an) China. Each participant underwent a face-to-face interview lasting 30-60min. Data were collected between September and December 2024 and thematically analyzed. Forty-six women (33-72years old) with breast cancer were interviewed; the rehabilitation timeframe spanned three days after surgery to 19years after initial diagnosis. The psychological empowerment profile comprised 25 subthemes and six themes. Themes 1 (Informed and Stress) and 2 (Ambivalence and Distress) reflect the negative profile; Theme 3 (Challenge and Confrontation) marks the turning point between negative and positive coping modes; Themes 4 (Adjustment and Buffer), 5 (Rationality and Acceptance), and 6 (Insight and Growth) reflect positive profiles. Participants receiving treatment (n=36) showed higher counts in Themes 1, 3, and 4. Those from Harbin and Shenyang had higher counts across themes than those from Nanjing and Xi'an. Survivors (n=10) dominated Theme 6, with Nanjing survivors exhibiting greater counts across themes than their Xi'an counterparts. Women with breast cancer showed a negative-positive psychological empowerment trajectory during rehabilitation. Geographic differences revealed the impact of healthcare infrastructure and culture, with northeastern cities (Harbin/Shenyang) engaging more themes (5/6) than eastern and northwestern cities (Nanjing/Xi'an), indicating the need for regional support programs.

Comprehensive LC-MS/MS and HPLC-based profiling of secondary metabolites in Aster incisus from diverse cultivation regions.

Bidens biternata (Lour.) Merr. & Sherff improves liver lipid metabolism disorders in type 2 diabetic mice by activating mitophagy.

Desorption electrospray ionization-mass spectrometry imaging (DESI-MSI) is among the most powerful techniques for visualizing the spatial distribution of small organic molecules, particularly lipids, on tissue surfaces. Conventional DESI-MSI analysis typically involves sectioning fresh-frozen tissues or, less commonly, embedding samples in matrices specifically formulated to preserve the tissue integrity for multifunctional analyses. In this study, we present an optimized sucrose-gelatin hydrogel matrix compatible with DESI-MSI, using mouse brain tissue as a model system. The method involves low-temperature embedding of frozen specimens into the hydrogel matrix, followed by snap-freezing at -160 °C. This matrix formulation ensures minimal background interference and prevents metabolite delocalization, thereby preserving the native molecular composition of the tissue. Notably, sucrose-derived adduct ions restricted to the embedding medium serve as stable internal reference signals in both positive and negative ionization modes. These signals enable continuous lock-mass correction throughout acquisition, offering a new solution to the unresolved challenge for accurate mass-based measurements in DESI-MSI without an infusion of exogenous calibration standards. Complementary DESI-MS/MS analyses further facilitate confident lipid identification and resolve structural ambiguities. Moreover, the sucrose-gelatin embedding medium provides excellent preservation of tissue morphology and antigenicity, supporting subsequent histological and immunohistochemical analyses. Overall, this sucrose-based hydrogel embedding protocol offers a robust, reproducible, and multimodal platform for molecular tissue imaging by DESI-MSI, especially in delicate biological specimens with broad translational potential across preclinical and clinical research domains.

Reversed-phase liquid chromatography coupled to high-resolution mass spectrometry (RP-LC-HRMS) is the standard for nontarget screening (NTS) of environmental samples but lacks retention of highly polar contaminants. We compared 12 chromatographic methods across four platforms, RP-LC, anion chromatography (IC), supercritical fluid chromatography (SFC), and hydrophilic interaction chromatography (HILIC), using 127 environmentally relevant compounds (logDpH7.4 -5.6 to 6.6). Compounds were analyzed in solvent and for a polar subset, in groundwater enriched by vacuum evaporation. Data were collected across four laboratories using 5 RP-LC-, 3 HILIC-, 2 SFC-, and 2 IC-HRMS setups. Feature detection with standard tools yielded more false negatives for SFC and IC. To enable a fair and method-agnostic comparison, an extracted ion chromatogram (EIC)-based workflow was used. Of the 127 compounds, 125 were detected by at least one platform. For logDpH7.4 > 0, RP-LC covered ∼90%, followed by SFC (∼70%), while IC and HILIC each covered <30%. For very polar compounds (logDpH7.4 < 0), coverage dropped across all platforms. SFC and HILIC detected up to 60% of polar analytes; IC performed better in negative ionization mode, consistent with anion-exchange separation. Detection frequency declined with polarity, reflecting analytical limitations. Combining RP-LC with either SFC or HILIC increased coverage to 94%. In spiked groundwater, coverage was lower (73%) due to matrix effects and losses during vacuum enrichment. Peak widths were narrowest for SFC (∼2.5 s) and RP-LC (∼4 s) and broadest for HILIC (∼7 s) and IC (∼17 s). Retention times showed limited cross-platform correlation while ionization efficiency was consistent, except for SFC. As no single method provided full coverage, combining RP-LC with one complementary platform (SFC, HILIC, or IC) is required to extend chemical space in environmental NTS.

BackgroundAcne vulgaris is common and often accompanied by depression, but their linking mechanisms remain unclear. Metabolomic profiling helps identify biomarkers and perturbed pathways, so this study explores metabolic associations/pathways in acne comorbid with depression via untargeted metabolomics.MethodsSeventy-four acne patients were grouped by Patient Health Questionnaire-9 (PHQ-9) scores (≥10: depressive, n=21; <10: non-depressive, n=53). Their plasma was pretreated with cold methanol/acetonitrile, analyzed via Agilent 1290 Ultra-High Performance Liquid Chromatography (UHPLC)-AB Triple TOF 6600 Liquid Chromatography-Mass Spectrometry (LC-MS). Data were processed by XCMS; metabolites annotated via Human Metabolome Database (HMDB)/METLIN. Principal Component Analysis (PCA), Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis were used.ResultsWe identified differential metabolites using Fold Change (FC) analysis combined with statistical significance testing, defining those with FC > 1.5 (upregulated) or FC < 0.67 (downregulated) and p < 0.05 as significant. Volcano plots and hierarchical clustering heatmaps clearly visualize these metabolites, showing distinct clustering patterns that distinguish the two groups. OPLS-DA modeling further revealed 24 key differential metabolites (VIP > 1 and p < 0.05), including 16 in positive ion mode (eg, hypoxanthine, taurine, L-tryptophan) and 8 in negative ion mode (eg, L-ascorbic acid, palmitic acid). Notably, Clustering patterns aligned with these metabolites (eg, upregulated hypoxanthine, downregulated L-ascorbic acid), confirming reliable differences. KEGG annotated 41 core pathways, with protein digestion and absorption (lowest p-value, annotated with 7 key amino acids) as a top-ranked pathway. Five amino acid metabolism-related pathways were upregulated, indicating enhanced amino acid turnover in acne patients with depression; all metabolites in the protein digestion and absorption pathway were also upregulated in this group.ConclusionHypoxanthine, taurine and branched-chain amino acids may be biomarkers for acne-depression comorbidity. Protein digestion/absorption could be a new prognostic marker/therapeutic target, with metabolic-neuroendocrine imbalance underlying the comorbidity.

Abstract This study isolates the role of the 2019 Southern Hemisphere (SH) sudden stratospheric warming (SSW) for surface climate in eight Stratospheric Nudging And Predictable Surface Impacts project (SNAPSI) models. The novel nudging experiments allow for a clearer disentanglement of the SSW’s impact on surface climate than the standard free-running forecasts, in which the entire atmospheric system evolves freely and deviates from observed reality. SNAPSI models capture the downward propagation of the negative Southern Annular Mode (SAM) from the stratosphere when the zonally symmetric stratospheric circulation is nudged toward the observations. In addition, zonally asymmetric stratospheric variations amplify warm anomalies and dry conditions over eastern Australia, enhancing the Australian local high-pressure system. The composite analysis reveals that the zonally asymmetric stratospheric variations driven by the westward-shifted vortex influence the eastern Australian precipitation forecast by strengthening the downward coupling of the SAM and enhancing the meridional ridge-trough structure over Australia. Westward-shifted vortex events are identified in over 60% more ensemble members in the nudged run than in the free run, associated with precipitation closer to observed values in the nudged run. The wildfire weather potential risk in Australia is assessed using the Fraction Attributable Risk (FAR) of the Hot Dry Windy (HDW) wildfire weather index. The positive FAR of the HDW wildfire weather index indicates that the nudged stratosphere contributes up to ~30% to the increased wildfire weather risk along eastern and southern Australia, highlighting the contribution of the 2019 SSW event to Australian extreme weather from mid-October to mid-November.

Introduction: Heart failure (HF) disproportionately affects Black adults. Despite therapeutic advancements, symptom burden remains a major driver of healthcare utilization and reduced quality of life. Metabolic dysregulation may underlie HF symptomatology, particularly in populations with high comorbidity. Metabolomics offers new insight into pathways linked to symptom burden. We performed untargeted metabolomics to identify metabolic signatures associated with HF symptoms in Black adults. Hypothesis: We hypothesized m etabolic dysregulation is associated with HF symptom severity of in Black adults. Methods: We conducted a cross-sectional analysis using untargeted liquid chromatography-mass spectroscopy (positive and negative ion modes) and the Heart Failure Somatic Perception Scale (HFSPS), including total and subscale scores. Associations between metabolite intensity and symptom scores were tested using mummichog (V1.0.10) adjusting for age, sex, BMI, LVEF. Results: The sample included 37 Black adults with HF (mean age 57±11 years, 66% female, 49% college-educated. Total HFSPS score (18.2±9.4). After covariate adjustment, 499 features were associated (p&lt;0.05) with total HFSPS score. For the dyspnea subscale, 556 features were linked (p&lt;0.05) to enriched pathways including vitamin C and A metabolism, arginine/proline metabolism, and amino acid metabolism. Early symptoms were associated with 560 features, enriched for vitamin B6, porphyrin, and prostaglandin pathways. Edema symptoms were linked to enriched in bile acid biosynthesis and the urea cycle. Chest symptoms were associated with 957 features (22 FDR-significant), all positively correlated with symptom severity. Eighteen pathways were significantly enriched most featuring positively associated metabolites. Discussion: Findings suggest metabolic signatures are linked to HF symptom severity in Black adults. Key pathways involved mitochondrial function, oxidative stress, and amino acid metabolism. Enrichment of TCA cycle and pyruvate metabolism pathways supports the role of metabolic dysfunction in symptomatic HF. Antioxidant-related pathways (e.g., vitamin C and retinol) highlight the contribution of redox imbalance. TheChest symptoms showed the strongest associations, with FDR-significant features and consistent enrichment patterns. Conclusion: Untargeted metabolomics identified multiple pathways associated with HF symptom burden, especially chest-related symptoms, in Black adults.

Environmental monitoring of rodenticide contamination is often required to address public concern of off-target poisoning, which threatens animal populations and disrupts related ecology. This study aimed to address the shortcomings of current analytical methods for testing water-soluble anticoagulant rodenticide by application of direct analysis in real time in tandem with time-of-flight (DART-ToF) mass spectrometry (MS), an alternative analytical technique offering rapidity, low cost, and robustness. Both positive and negative ion modes were investigated with the aim of establishing a quick screening and semi-quantitation workflow. Screening was conducted by development of a custom DART-ToF MS library with selected rodenticide spectra, and data was analyzed using the National Institute of Standards and Technology/National Institute of Justice DART-MS Data Interpretation Tool (NIST/NIJ DART-MS DIT). The developed methodology readily identified five rodenticides from complex mixtures at 1 mg L-1 and one rodenticide at 10 mg L-1. Semi-quantitation was conducted through the internal standard method and negative mode ionization, with linear relationships from R2 = 0.98 to 0.99. While further optimization with alternative internal standards may be considered, this study revealed the analytical potential in DART-ToF for rapid identification and quantitation of many environmental contaminants.

Background: Black adults experience disproportionately high rates of heart failure (HF) and type 2 diabetes (DM). Comorbid HF and DM pose unique clinical challenges and are accompanied by significant health disparities. The metabolic mechanisms underlying these comorbidities are not well understood. Objective: To identify differential metabolic pathways in Black adults with HF with and without comorbid DM. Methods: In this pilot study, untargeted metabolomics data were collected using C18 negative and HILIC positive ion modes from plasma samples of Black adults with HF (N=41; 15 with DM, 26 without). After filtering and transformation, feature selection was performed via linear models with covariates (age, sex, BMI, and LVEF). Pathway enrichment analysis was conducted using Mummichog v1.0.10. Results: Participants’ mean age was 57±11 years, 66% were female, and mean LVEF was 33±14%. After covariate adjustment, 410 and 526 features remained significantly different between groups in C18neg and HILICpos modes, respectively. The top pathway identified was butanoate metabolism, which regulates short-chain fatty acid energy supply and insulin sensitivity. Other consistently observed pathways included pyruvate metabolism and the pentose phosphate pathway, both related to cellular energy homeostasis. Pathways related to bile acid signaling, squalene and cholesterol biosynthesis, and vitamin D3 metabolism were also identified. Directional trends suggested upregulation of metabolites involved in energy regulation and lipid metabolism in participants with DM. Findings were robust across covariate-adjusted models. Conclusions: We identified differentially abundant metabolites related to multiple energy and metabolic homeostasis, cholesterol, and biosynthesis pathways in Black adults with HF and DM, suggesting a complex network of metabolic regulatory mechanisms. Findings suggest shifts in metabolic regulation in Black adults with HF and comorbid DM, underscoring the intricate interplay between these conditions. The prominence of butanoate and bile acid pathways highlights potential mechanisms linking metabolic dysfunction to HF outcomes. Further investigation into these pathways in larger samples could offer critical insights into novel therapeutic interventions tailored to address the intricate metabolic disruptions observed in comorbid HF and DM for this population.

Exploring the metabolic characteristics of different plant organs and tissues at a spatial level can help us to better understand the functional mechanisms of biological tissues and cells. Mass spectrometry imaging (MSI) provides a reliable tool for this purpose. However, its application for high-resolution metabolic mapping across various plant organs remains a significant challenge due to the intrinsic biological properties of plant samples and unfavorable analysis conditions. This study aimed to develop a novel MSI platform that can expand more diverse plant samples in spatial metabolomics research and enhance the detection efficiency of plant metabolites. The platform (AMG-LDI-MSI) based on an Au nanoparticles-loaded MoS2 and doped graphene oxide (Au@MoS2/GO) flexible film substrate combined with laser desorption/ionization (LDI)-MSI was established to enhance the detection and visualization of metabolites in various plant tissues. It has a non-sectioning, matrix-free, dual-ion mode imaging strategy, enabling high-throughput detection of metabolites and high-resolution molecular imaging within a micrometer scale. The Au@MoS2/GO as a new substrate can offer high sensitivity and molecular coverage for diverse plant metabolites (10 classes) under the positive and negative ion modes. Moreover, the AMG-LDI-MSI platform overcomes the limitations of plant tissues (e.g., fragile leaf, water-rich fruit, or lignified roots) for in situ imaging. We successfully applied the platform to map the metabolite spatial dynamics in different types of fresh tissues (rhizome, main root, branch root, fruit, leaf, and root nodule) from medicinal plants, obtained the high-quality mass spectral imaging data, and demonstrated the universality and applicability of the platform to multiple plant tissues. These results demonstrate the significant advantages of enhancing the detection of multiple tissue metabolites in plants and their high-resolution imaging. It has overcome the limitations of previously reported MSI methods, suggesting that it could become a widely used tool for deciphering metabolic networks in plant biology.

Analytical chemistry experiments are essential foundational courses for first- and second-year undergraduates in chemistry， chemical engineering， materials science， and pharmacy. These courses provide students with principles and operational skills of analytical instruments， alongside training in qualitative and quantitative analysis. However， current teaching practices face three main challenges： （1） insufficient focus on instrumental analysis； （2） outdated experimental content misaligned with modern scientific advancements； and （3） limited experimental hours due to curriculum constraints. To systematically address these issues， we proposed educational objectives， competency goals， and course objectives based on outcome-based education （OBE） philosophy. Building upon this backdrop， a comprehensive experiment utilizing electrospray ionization mass spectrometry （ESI-MS） was designed to investigate non-covalent interactions between double-stranded deoxyribonucleic acid （DNA） and naringin， a flavonoid natural drug. The experiment is offered to third-year undergraduate students as an elective. In the implementation process， a blended teaching model combining online and offline methods is adopted. The experimental teaching process is structured into three stages： pre-class preparation， in-class practice， and post-class review. Pre-class tasks include literature reviews， artificial intelligence （AI）-assisted summaries， pre-lab report writing and group discussions. This part is mainly conducted online without occupying class hours. During in-class practice， students synthesized double-stranded DNA by annealing single-stranded DNA （heated at 90 ℃ for 15 min， followed by slowly cooling to （25±1） ℃ overnight and stored at -20 ℃）. The resulting DNA was incubated with naringin at a 1∶4 concentration ratio in ammonium acetate for 15 min. The mixture was then analyzed by ESI-MS on a linear ion trap mass spectrometer. Both negative and positive ion modes were employed with optimized parameters encompassing spray voltage， capillary voltage， tube lens offset， heated capillary temperature， nitrogen sheath and auxiliary gas flows. Data acquisition involved 150 averaged scans using Xcalibur software. ESI-MS under negative ion mode was used to detect the non-covalent complexes. Secondary mass spectrometry （MS/MS） of 5-charged complex ions showed guanine base loss and minimal drug dissociation， indicating strong non-covalent interactions. In positive ion mode， MS yielded lower complex abundance， likely due to charge redistribution during ionization. The results reveal that naringin binds DNA predominantly via π-π stacking and hydrogen bonding， with a 1∶1 stoichiometry （relative abundance 60.91%） and a relative binding affinity of 39.20%. Post-class， students were required to process data， write formal lab reports， create presentations for defense， and design a feasible extension experiment. At the same time， a grading system was established for these three phases. The evaluation system emphasizes formative assessment， focusing on aspects such as compliance with experimental procedures， workflow efficiency， safety measures， teamwork， problem-solving skills， and experimental data handling. This multidimensional approach ensures equitable grading and pedagogical validity. This curriculum bridges research and education by introducing MS-based non-covalent interaction analysis into undergraduate curricula. The extended experimental design permits curricular expansion of the course. Some students designed structure-activity relationship （SAR） investigations of flavonoids （e.g.， naringenin vs. naringin）， revealing the role of glycosylation in DNA binding affinity. In addition， students designed a fluorescence quenching spectroscopy experiment， demonstrating interdisciplinary problem-solving skills. It closely aligns with the OBE philosophy， a student-centered framework that fosters innovation. Feedback indicates that 96% of undergraduates perceived significant improvements in their research capabilities and interdisciplinary integration skills. However， some challenges were noted， including students' initial hesitancy with advanced instrumentation and limited instruments and drugs. We plan to improve teaching in these areas in the future. In conclusion， this OBE-driven experiment successfully modernized analytical chemistry education in mass spectrometry applications by integrating theoretical knowledge with cutting-edge research skills. The project establishes a comprehensive teaching platform and constructs a holistic teaching system， featuring operational safety and accessibility while offering strong demonstrative value in fostering interest， extensibility and innovation. The experiment not only enriches the content of analytical chemistry courses， inspires students' research interests， and hones their critical thinking abilities， but also enhances their safety awareness and lays a solid foundation for future research endeavors， thus achieving the comprehensive educational goals of experimental teaching.

Targeted mass spectrometry method for the determination of multiple gut-microbiota metabolites in human plasma.