Rapid Communications in Mass Spectrometry最新文献

{"title":"Meat Speciation via Deployable Atmospheric Solid Analysis Probe Mass Spectrometry (ASAP-MS) Using Prototype RADIAN-ASAP","authors":"Vanshni Vekereya,&nbsp;Rebecca Nash,&nbsp;Valerio Converso,&nbsp;Daniel Burns,&nbsp;David Douce,&nbsp;Christopher J. Hopley,&nbsp;Tabatha Hambidge,&nbsp;Bryan J. McCullough,&nbsp;Steven Corless","doi":"10.1002/rcm.70089","DOIUrl":"10.1002/rcm.70089","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Food fraud, particularly meat adulteration, poses risks to consumer trust, public health, and regulatory compliance. Existing detection methods are often slow and require complex preparation. There is a need for rapid, reliable, and accessible analytical approaches to verify meat authenticity in both laboratory and field settings.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Atmospheric Solid Analysis Probe Mass Spectrometry (ASAP-MS) was used for direct analysis of meat samples with minimal preparation. Spectral data from seven meat species were processed using chemometric modelling to build a classification system. The model was validated using laboratory-prepared mixed meat samples and subsequently applied to commercial processed products and ready meals.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The developed model successfully differentiated seven meat species and detected adulteration at levels as low as 5% in mixed samples. Analysis time was under 5 min per sample. When applied to commercial products, the method achieved 100% agreement with declared labelling, demonstrating high accuracy and robustness across different sample types.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>This study demonstrates that ASAP-MS combined with chemometric modelling provides a fast, accurate and minimally invasive approach for meat speciation. Its speed and potential portability make it well suited for real-time, field-based testing, offering a valuable tool to enhance food authenticity monitoring and consumer protection.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 14","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147697117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New Insights Into Metandienone Metabolism by Untargeted Gas Chromatography–High-Resolution Mass Spectrometry","authors":"G. Barone,&nbsp;D. Jardines,&nbsp;Matthias Bureik,&nbsp;M. K. Parr,&nbsp;F. Botrè,&nbsp;X. de la Torre","doi":"10.1002/rcm.70083","DOIUrl":"10.1002/rcm.70083","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>This study focused on the usefulness of an untargeted approach using high-resolution mass spectrometry (HRMS) data and multivariate statistical analysis as an exploratory tool to identify as many exposure markers for metandienone consumption as possible, without any a priori assumptions, reducing time and resources required compared with traditional approaches.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>A total of 136 urine samples from six volunteers were collected before and after the administration of 10 mg of metandienone (17β-hydroxy-17α-methyl-androsta-1,4-dien-3-one, MD). The samples were analyzed using a GC-HRMS system (Agilent 8890 GC coupled to a 7250 GC/QTOF). Following feature extraction and data preprocessing, multivariate analysis was performed, dividing the dataset into three categories: blank, early, and late excretion.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Orthogonal partial least squares discriminant analysis (OPLS-DA) was used to emphasize differences between specific sample conditions. The features that significantly influence classification in the OPLS-DA are considered key biomarkers. The S-plot identified nine features linked to metandienone consumption, with their identities verified by matching their mass spectra at a particular retention time.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This approach meets the analytical requirements for detecting the principal metabolites associated with metandienone administration. Its primary innovation lies in the simultaneous identification of key metabolites associated with this compound intake within a single analytical workflow, encompassing metabolites previously reported separately in the literature. Furthermore, the method demonstrates improved capability for identifying potential novel metabolic markers. Overall, its application represents an alternative analytical strategy that enables the acquisition of a more comprehensive metabolic profile while improving analytical efficiency in terms of time and resource use.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 14","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147697099","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Online Study on the Smoke Aerosol of the Heat-Not-Burn Cigarette by Photoionization Mass Spectrometry","authors":"Chenjie Lei,&nbsp;Jun Huang,&nbsp;Aimin He,&nbsp;Min Ji,&nbsp;Chengyuan Liu,&nbsp;Yang Pan","doi":"10.1002/rcm.70071","DOIUrl":"10.1002/rcm.70071","url":null,"abstract":"<div>\u0000 \u0000 <p>Online analysis of chemical components in heat-not-burn (HNB) cigarette aerosol is crucial for understanding the product's characteristics and guiding product development. Herein, a synchrotron radiation photoionization time-of-flight mass spectrometry method was established to online distinguish isobars and isomers in HNB cigarette aerosol, where photoionization efficiency (PIE) curves of HNB cigarette aerosol were scanned at different photon energies, and more than 43 components including aldehydes, ketones, alkenes, alkanes, and heterocyclic compounds were identified based on multiple linear regression (MLR) simulation. Additionally, the puff-by-puff dynamic evolutions of some typical components were investigated with the help of a smoking machine.</p>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pyrolysis-Derived Tree-Ring Stable Carbon Isotope Data Provide Reliable Records for Polar Paleoclimate","authors":"Qiaoyun Lin,&nbsp;Chenxi Xu,&nbsp;Rashit Hantemirov,&nbsp;Vladimir Kukarskih,&nbsp;Zhengtang Guo","doi":"10.1002/rcm.70072","DOIUrl":"10.1002/rcm.70072","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Tree-ring cellulose stable isotopes (δ¹⁸O and δ¹³C) are high-resolution proxies for reconstructing past climate variability. However, measuring carbon and oxygen isotopes separately requires substantial sample material and is time-consuming and costly.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Here, using subfossil and living wood from the southern Yamal Peninsula, Russia, we extracted α-cellulose with a plate-based method and evaluated the reliability of pyrolysis-derived cellulose δ¹³C (1350°C) using paired measurements against conventional combustion (1020°C; <i>n</i> = 954).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The two δ¹³C datasets were strongly correlated (<i>r</i> = 0.96). Pyrolysis-derived δ¹³C showed slightly reduced variance, along with a stable proportional bias and a small mean offset (+0.17‰). No systematic drift with run order was detected. After constructing multicore mean chronologies, the two δ¹³C chronologies showed nearly identical interannual variability (<i>r</i> = 0.99) and consistently captured a dominant June–August temperature signal. Moreover, δ¹³C variations in subfossil wood closely tracked those in living trees, and preservation state did not increase the inter-method offset.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>Overall, under the analytical conditions applied here, pyrolysis-derived δ¹³C is suitable for chronology development and climate signal extraction, providing an efficient and reproducible basis for constructing dual-isotope tree-ring chronologies.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147618219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced Sensitivity in DESI Mass Spectrometry Imaging via a Dual-Stage Ion Funnel: A Hybrid Simulation and Experimental Study","authors":"Zhiwei Wen,&nbsp;Yaya Wang,&nbsp;Xingpan Meng,&nbsp;Feiyang Wang,&nbsp;Jun Huang,&nbsp;Guangqi Wang,&nbsp;Yihan Tang,&nbsp;Shijun Gao,&nbsp;Chengyuan Liu,&nbsp;Minggao Xu,&nbsp;Yang Pan","doi":"10.1002/rcm.70066","DOIUrl":"10.1002/rcm.70066","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>While ambient mass spectrometry imaging (MSI) is essential for biological analysis, its sensitivity remains constrained by ion transmission losses due to collisions and gas dynamics.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Here, a high-performance desorption electrospray ionization (DESI) MSI system featuring a high-efficiency dual-stage ion funnel (DIF) was developed. To optimize the system configuration, a hybrid multiphysics simulation model was constructed by coupling gas dynamics, electric field, and ion transport simulations.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The simulation model was validated against experimental data from mouse brain homogenates, confirming its accuracy in predicting ion transport behavior under realistic conditions. With the optimized DIF assembly, signal enhancements of up to 490-fold and the detection of 303 additional mass peaks in mouse brain sections were achieved compared to the standard S-lens interface. Furthermore, post-photoionization (PI) was introduced to expand molecular coverage to non-polar compounds and simultaneously enhance sensitivity.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>Overall, this study provides theoretical insights into ion motion within complex coupled fields and offers guidelines for the design of high-sensitivity ambient MSI interfaces.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147589059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Decoding Sickle Cell Disorders Using Flow Injection Analysis Mass Spectrometry","authors":"Deepalakshmi D. Putchen,&nbsp;Ankitha K. Puthiyaveettil,&nbsp;Swathi Kulkarni,&nbsp;Pradeep K. Venkatachala,&nbsp;Sujay Ramaprasad","doi":"10.1002/rcm.70067","DOIUrl":"10.1002/rcm.70067","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Chromatographic and electrophoretic methods reliably distinguish the heterozygous and homozygous sickle cell states with hemoglobin variants appearing at consistent percentages with specific retention or migration times. However, co-migrating variants alter the overall hemoglobin profile, complicating interpretation in compound heterozygous conditions such as β^S/β^D-Punjab since these variants electrophoretically migrate close to each other. These cases often require hematological correlation or molecular confirmation. As molecular testing is not available in all laboratories, mass spectrometry (MS) may serve as an alternate approach for examining complex compound heterozygous sickle cell disorders.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Hemoglobin extracted from K2 EDTA blood samples (<i>n</i> = 154) was analyzed using flow-injection triple quadrupole MS. Summed intensities of three charge states each of β^S and β globin monomers enabled calculation of the β^S/β ratio to differentiate sickle cell trait (SCT) from sickle cell disease (SCD). Additional globin ratios (α/β, γ/β, δ/α (%)) were evaluated to subclassify SCD into Group 1 (β^Sβ^E, β^Sβ^D-Punjab, β^Sβ^C, β^SLepore-BW), Group 2 (β^Sβ⁰), and Group 3 (β^Sβ^S). Statistical analysis was performed using SPSS v27.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The β^S/β ratio effectively differentiated SCT from SCD with an optimal cut-off value of 0.71 yielding 90.3% sensitivity and 98.4% specificity. The ratios α/β, γ/β, δ/α (%), β^S/β, significantly discriminated against Group 1 from Group 3 (<i>p</i> &lt; 0.001). While γ/β ratio significantly differentiated Group 1 from Group 2 (<i>p</i> &lt; 0.001), the δ/α (%) ratio was superior for distinguishing Group 2 from Group 3 (<i>p</i> &lt; 0.001).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>A rapid, cost-effective MS approach distinguishes SCT from SCD while γ/β and δ/α (%), ratios refine SCD subclassification alongside β^S/β. Combined with capillary electrophoresis (CE), this approach enhances diagnostic resolution and may reduce the need for molecular testing.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147589041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative Metabolomic Profiling of Roasted Coffee Beans From Taiwan and Brazil","authors":"Han-Ju Chien,&nbsp;Jyun-Cih Jian,&nbsp;Chien-Chen Lai","doi":"10.1002/rcm.70070","DOIUrl":"10.1002/rcm.70070","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Taiwan produces high-value specialty coffee on a limited scale, whereas Brazil is the largest global supplier and a major source of imports to Taiwan. For food authenticity, differentiation of roasted coffee from these origins is important. However, few metabolomics-based traceability studies have yet been conducted on Taiwan-roasted coffee.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this study, metabolic profiling was applied to evaluate origin-related chemical signatures in <i>Arabica</i> roasted coffee beans from Taiwan and Brazil. An untargeted metabolomic workflow of integrating full scan and data-dependent acquisition (IFSDDA) was implemented using UHPLC-QTOF-MS. Roasted coffee beans were extracted using optimized 50% ethanol, profiled by LC-MS/MS, and analyzed using multivariate statistics, ROC analysis, and spectral-library–based metabolite annotation.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Multivariate analyses revealed a clear separation of Taiwanese and Brazilian roasted coffee samples. Among 26 annotated metabolites, four compounds showed the highest discriminatory power (VIP &gt; 1.0), including 4-(1H-indol-3-yl)butan-2-one, citrulline, 7-methanesulfinylheptanenitrile, and phytosphingosine. The four-potential markers achieved excellent classification performance (AUC &gt; 0.98), reflecting consistent origin-associated patterns.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>This study demonstrated that untargeted metabolic profiling can effectively distinguish roasted coffee from Taiwan and Brazil. Such profiling provided an approach for food safety surveillance by capturing chemical signatures linked to regional production environments and agricultural inputs. The annotated markers offer a practical framework for monitoring both imported and domestic roasted coffee.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147589024","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Numerical Simulation and Experimental Study of a Dual-Ionization Source (PI/EI) Quadrupole Mass Spectrometer Based on the CFD–DSMC Method","authors":"Jun Huang,&nbsp;Zhiwei Wen,&nbsp;Shijun Gao,&nbsp;Guangqi Wang,&nbsp;Yihan Tang,&nbsp;Minggao Xu,&nbsp;Chengyuan Liu,&nbsp;Yang Pan","doi":"10.1002/rcm.70069","DOIUrl":"10.1002/rcm.70069","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Background</h3>\u0000 \u0000 <p>Online analysis of complex gas mixtures is often hindered by spectral congestion resulting from extensive fragmentation in traditional electron ionization (EI) sources. Although photoionization (PI) provides clean mass spectra by preserving molecular ion integrity, its comprehensive detection is limited by an inherent ionization selectivity toward species with low ionization energies.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>To address these challenges, a dual-ionization source quadrupole mass spectrometer (DISQMS) integrating PI and EI was developed. Its design and optimization were guided by a multiphysics ion trajectory simulation method coupling continuum-rarefied flow fields with electric fields. The flow field, spanning from the sampling capillary to the quadrupole mass analyzer chamber, was numerically simulated using a hybrid computational fluid dynamics–direct simulation Monte Carlo (CFD–DSMC) method.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Guided by the simulation, the key instrumental parameters were systematically optimized, and the reliability of the simulation model was validated experimentally. During the detection of acetone, benzene, and air mixtures, clean organic spectra were obtained in PI mode, whereas comprehensive detection of inorganic gases with high ionization energies (e.g., N₂ and O₂) and detailed fragment-ion information were achieved in EI mode.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>A DISQMS was developed and validated, and a multiphysics ion trajectory simulation framework was proposed to numerically optimize the instrument's sensitivity. It was demonstrated that complementary detection of organic and inorganic species is achieved through the dual-mode capability. Specifically, spectral interpretation and molecular structure elucidation are effectively facilitated by combining the detailed fragment-ion information from EI with the clean molecular ion data from PI.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lingguizhugan Decoction Alleviates Lung Inflammatory in Obstructive Sleep Apnea by Modulating ROS and HIF-1α Signaling Pathway Based on UHPLC–MS, Network Pharmacology, Transcriptomics, and Experimental Verification","authors":"Jinjin Liu,&nbsp;Li Han,&nbsp;Mengyu Liu,&nbsp;Yipeng Sun,&nbsp;Rui Chen","doi":"10.1002/rcm.70064","DOIUrl":"10.1002/rcm.70064","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Lingguizhugan decoction (LGZG) is a traditional Chinese formula that has been commonly used in obstructive sleep apnea (OSA) for relieving lung inflammation. However, the active substance of LGZG and the specific mechanism remain unclear. This study aims to identify the bioactive components of LGZG and subsequently elucidate the underlying therapeutic mechanisms against OSA based on mass spectrometry analysis, network pharmacology, transcriptomics, and experimental verification.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC–HRMS) was used to identify the main ingredients of LGZG. The OSA animal model was induced by chronic intermittent hypoxia (CIH) for 5 weeks in C57BL/6 mice. Transcriptome sequencing and network pharmacology were used to analyze potential mechanisms, which were further validated by molecular docking. HE staining was used for detecting lung inflammation. Immunohistochemistry (IHC), ELISA, and Western blot were employed to investigate protein expression, while quantitative real-time PCR (RT-qPCR) was used to determine gene expressions. Tissue reactive oxygen species (ROS) levels were measured by the DCFH-DA probe method.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>LGZG inhibited CIH-induced pulmonary inflammatory infiltration, protein concentration in bronchoalveolar lavage fluid (BALF), and suppressed IL-17 and IL-1β gene expression. UHPLC–HRMS identified 482 compounds in the LGZG aqueous decoction. Network pharmacology analysis revealed that IL-6 and HIF-1α pathway were the major targets. Subsequently, transcriptomics analysis revealed that LGZG affected functions associated with ROS production and polymorphonuclear cells. LGZG suppressed the CIH-induced expression of neutrophil elastase and reduced MPO production in BALF. Furthermore, LGZG inhibited the IL-6 expression and secretion, and reduced CIH-induced ROS production. LGZG inhibited the CIH-induced activation of HIF-1α pathway. Moreover, molecular docking identified compounds in LGZG that could directly interact with the core targets IL-6, MPO, CYBB, and HIF-1α.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>LGZG alleviates CIH-induced pulmonary inflammation, neutrophil infiltration, and IL-6 secretion in mice. These effects are associated with the suppression of ROS production and inhibition of the HIF-1α signaling pathway.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147497070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid Identification of Chemical Constituents of Zanthoxylum nitidum (Roxb.) DC. by Ultra-High-Performance Liquid Chromatography Quadrupole-Exactive Orbitrap Mass Spectrometry","authors":"Luyao Hu,&nbsp;Zihan Wan,&nbsp;Lijuan Zhang,&nbsp;Sitong Liu,&nbsp;Bin Yang,&nbsp;Lexin Shu,&nbsp;Yubo Li","doi":"10.1002/rcm.70061","DOIUrl":"10.1002/rcm.70061","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p><i>Zanthoxylum nitidum</i> (Roxb.) DC. (ZN) is a traditional Chinese medicine known for its diverse pharmacological activities. However, its chemical constituents are complex and not fully elucidated. This study aims to establish a comprehensive chemical profile of ZN to facilitate its further research in the pharmacological substance basis.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The comprehensive analysis of chemical constituents in the ZN extract was conducted using ultra-high-performance liquid chromatography coupled with quadrupole-exactive orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap MS) cooperated with data postprocessing. The obtained MS data, including quasi-molecular ion peaks, fragment ions, and retention times, were compared with the literature and standard substances to identify the chemical constituents. The characteristic fragments and neutral losses contributed to classify the compounds and infer their cleavage rules.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Through the nontargeted qualitative identification of ZN constituents, a total of 64 compounds were identified from ZN, comprising 43 alkaloids, four flavonoids, four phenylpropanoids, and 13 others. Among them, eight compounds were newly reported as potential constituents. In addition, the cleavage rules of representative constituents were summarized.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The UHPLC-Q-Exactive Orbitrap MS and data postprocessing technology were successfully enabled the rapid and comprehensive identification of the chemical constituents of ZN. These findings broaden the understanding of ZN's composition and establish a solid foundation for further pharmacological research.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147483842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}