Rapid Communications in Mass Spectrometry最新文献

{"title":"In Vitro Metabolite Profiling of 4,4-Diaminodiphenylmethane Using Human Liver S9 Fractions and LC-Orbitrap HRMS: In Silico Toxicity Studies of Its Metabolites","authors":"Sridhar Chinthakindi,&nbsp;Radhika Kawathe,&nbsp;Leela Sairam Andhela","doi":"10.1002/rcm.10164","DOIUrl":"https://doi.org/10.1002/rcm.10164","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>4,4-Diaminodiphenylmethane (MDA) is an aromatic amine classified as a Group 2B carcinogen. MDA is widely used as a key ingredient in industrial and consumer products such as epoxy resins, polyurethanes, and dyes. Given its widespread use and potential for occupational and environmental exposure, understanding its hepatic metabolism is crucial in elucidating the toxicological profiles of MDA in humans. However, a limited number of metabolites have been reported in the literature. To address this gap, we conducted a comprehensive metabolite profiling study to identify and characterize all possible in vitro metabolites of MDA.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methodology</h3>\u0000 \u0000 <p>In vitro hepatic metabolism studies were conducted using pooled human liver S9 fractions to stimulate the metabolism of MDA in humans. An untargeted metabolite profiling approach was employed using an LC-Orbitrap-HRMS. Data processing and identification of metabolites were performed using the Compound Discoverer software. A targeted LC–MS/MS method was employed to find the relative abundances of metabolites at various incubation times. In silico toxicity prediction of MDA-derived metabolites was conducted using the ProTox 3.0 online tool.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>A total of twelve MDA-derived metabolites were successfully identified, reflecting both Phase I (hydroxylation, desaturation, oxidative deamination) and Phase II (acetylation, sulfation, glucoside conjugation) biotransformation pathways. Among these, N-acetylated and desaturation intermediate-related metabolites were the most abundant. Based on these findings, an in silico toxicological report for the metabolites was proposed.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The Orbitrap LC-HRMS platform enabled comprehensive identification and characterization of in vitro hepatic metabolic profiles of MDA. The predicted toxicological profiles and the discovery of additional metabolite formation beyond the known acetylation pathway provided new insights that can enhance toxicological risk assessment of MDA.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145385199","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":"Integrative Approach Based on DI-MS and LC–MS/MS Analysis for Comprehensive Characterization of Flavonoid Glycoside Isomers From Onychopetalum periquino (Annonaceae)","authors":"Ana Paula A. Castro,&nbsp;Bruna R. de Lima,&nbsp;Rebeca dos S. França,&nbsp;Brenda R. C. Leocadio,&nbsp;Francinaldo A. da Silva-Filho,&nbsp;Carromberth C. Fernandes,&nbsp;Afonso D. L. de Souza,&nbsp;Hector H. F. Koolen,&nbsp;Maria L. B. Pinheiro,&nbsp;Felipe M. A. da Silva","doi":"10.1002/rcm.10163","DOIUrl":"10.1002/rcm.10163","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Currently, mass spectrometry–based approaches constitute the primary strategy for the dereplication of flavonoid glycosides; however, strategies focused on the dereplication of their isomers are still scarce. On the other hand, although flavonoid glycosides frequently occur in the leaves of the Annonaceae family, some species, such as <i>Onychopetalum periquino</i>, remain understudied on this topic.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The aqueous extract from the leaves of <i>O. periquino</i> was filtered through celite and eluted with methanol. The methanol fraction was analyzed by DI-MS in data-dependent acquisition (DDA) mode with neutral loss scans for flavonoid glycosides recognition. Finally, a set of presumable flavonoid glycosides isomers was analyzed by LC–MS/MS and dereplicated through manual interpretation of MS/MS spectra.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>DI-MS analysis revealed the presence of flavonoid glycoside isomers, primarily derived from apigenin, luteolin, and quercetin, which were duly dereplicated through LC–MS/MS analysis as follows: vitexin (<b>1</b>), isovitexin (<b>2</b>), apigenin 7-<i>O</i>-glucoside (<b>3</b>), luteolin 6-<i>C</i>-glucoside (<b>4</b>), luteolin 8-<i>C</i>-glucoside (<b>5</b>), luteolin 7-<i>O</i>-glucoside (<b>6</b>), isoscoparin (<b>7</b>), chrysoeriol 7-<i>O</i>-glucoside (<b>8</b>), diosmetin 7-<i>O</i>-glucoside (<b>9</b>), apigenin 8-<i>C</i>-neohesperidoside (<b>10</b>), apigenin 6-<i>C</i>-neohesperidoside (<b>11</b>), apigenin 7-<i>O</i>-rutinoside (<b>12</b>), quercetin 3-<i>O</i>-glucoside-7-<i>O</i>-rhamnoside (<b>13</b>), and quercetin 3-<i>O</i>-rutinoside (<b>14</b>).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This study demonstrated the efficacy of the proposed strategy in identifying and differentiating flavonoid glycoside isomers in <i>O. periquino</i> leaves. Therefore, this workflow is an effective approach for the comprehensive characterization of flavonoid glycoside isomers in future dereplication works. Additionally, it showed how structural differences, such as the type of linkage and position of sugars, influence their fragmentation patterns.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145375398","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":"An Efficient Solid Phase Extraction Method for Purification and Analysis of Compound-Specific Plant Sugar Stable Hydrogen Isotope Values","authors":"Selina Hugger,&nbsp;Meisha Holloway-Phillips,&nbsp;Ansgar Kahmen,&nbsp;Daniel B. Nelson","doi":"10.1002/rcm.10161","DOIUrl":"10.1002/rcm.10161","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The stable hydrogen isotope composition (<i>δ</i>²H) of plant compounds can serve as environmental or metabolic proxies, but interpretations are hindered by insufficient mechanistic understanding. This can be improved by analyzing the <i>δ</i>²H values of metabolic intermediates, such as sucrose, which is the direct substrate of cellulose and a main transport sugar. However, current preparation methods for carbohydrates in general and sucrose in particular are not time-efficient.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>We evaluated methods that use acetylation of soluble carbohydrate plant extracts to aid in purification as well as isotopic analysis of plant sugars such as sucrose. Extracts were obtained using either hot water or hot 80% ethanol. Acetylated extracts were then purified using an established liquid–liquid separation (LL) method or a new solid phase extraction (SPE) method that we developed. We also evaluated glucose produced from starch after enzymatic digestion. Method performance was evaluated based on quantified yields and the impact on measured <i>δ</i>²H values.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Acetylated sucrose and starch-derived glucose were sufficiently resolved for gas chromatography in all cases. No isotopic biasing was detected for any method. Acetylated sucrose yields differed among methods, with 80% ethanol resulting in approximately threefold higher extraction yield compared to water, and SPE giving smaller but still sufficient yields compared to LL. Sample throughput was doubled with the SPE method compared to the LL method, which allows for larger batch sizes compared to LL.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>We developed an efficient method to analyze compound-specific plant carbohydrate <i>δ</i>²H values using gas chromatography-isotope ratio mass spectrometry (GC-IRMS). This can be applied in experiments aimed at investigating the processes that shape cellulose <i>δ</i>²H values, including deconvoluting the metabolic and hydro-climatic sources of isotopic variation.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12560618/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145375430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Examining the Molecular Composition of Sub-10-nm Domains With Nano-Projectile Secondary Ion Mass Spectrometry","authors":"Michael A. Shaw,&nbsp;Blanca Aparicio,&nbsp;Jander Cruz,&nbsp;D. S. Verkhoturov,&nbsp;S. V. Verkhoturov,&nbsp;E. A. Schweikert,&nbsp;Michael J. Eller","doi":"10.1002/rcm.10162","DOIUrl":"10.1002/rcm.10162","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Background</h3>\u0000 \u0000 <p>The use of extreme ultraviolet (EUV) light allows for sub-10-nm domains to be patterned. However, a limitation to continued progress on decreasing the size of device features is the performance of existing chemically amplified resists (CARs). These materials need to be examined at or below the desired feature sizes; thus, there is a pressing need to perform molecular analysis at scales at or below 10 nm.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Nano-projectile secondary ion mass spectrometry (NP-SIMS) is a surface analysis technique wherein an analyte surface is bombarded with a sequence of individual gold nano-projectiles separated in time and space. Three novel primary ions were tested as prospective projectiles for performing molecular analysis on sub-10-nm domains and compared to the reference projectile [Au₄₀₀]⁴⁺ (<i>n</i>/<i>q</i> = 100). Each projectile was tested on carbon foils, silicon wafers, and a model EUV CAR.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Based on examination of transmission electron microscopy micrographs of impact craters in carbon foil, all three novel projectiles produced craters less than 10 nm in diameter. Secondary ion yields on test samples scaled linearly with projectile momentum. The basis of NP-SIMS analysis is the equivalency of each projectile impact. We examined the equivalency of projectile impacts by calculating the correlation coefficient (<i>Q</i>) of ions from a uniform surface and found that <i>Q</i> did not deviate from unity (no observed correlation) for the reference projectile and the novel projectile <i>n</i>/<i>q</i> = 50.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The novel <i>n</i>/<i>q</i> 50 projectile is capable of sampling domains smaller than 10 nm. Each impact is equivalent and thus can be applied to examine the molecular homogeneity of a nonideal surface and examine surface domains that deviate by 2–3 standard deviations from the mean. This makes it an attractive probe for examining novel EUV resists that attempt to produce patterned features below the current 20-nm critical dimension.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145370101","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":"Exchange of Dual Clumped Isotopes of CO2 With the Phosphoric Acid–Water System","authors":"Peter K. Swart,&nbsp;Chaojin Lu","doi":"10.1002/rcm.10159","DOIUrl":"10.1002/rcm.10159","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The reaction of carbonate materials with phosphoric acid is a standard method for extracting CO₂, not only for the subsequent analysis of the ratios of ¹³C/¹²C and ¹⁸O/¹⁶O but also for the ratios of ¹³C¹⁸O¹⁶O/¹²C¹⁶O¹⁶O and ¹²C¹⁸O¹⁸O/¹²C¹⁶O¹⁶O and the calculation of the Δ₄₇ and Δ₄₈ values. For the determination of Δ₄₇ and Δ₄₈ values, possible exchange between the CO₂ and H₂O in the acid is of particular importance as this influences the precision and accuracy of the measurement.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Stochastic and non-stochastic CO₂ was exposed to “fresh” and “used” phosphoric acid at 90°C. Fresh acid is defined as acid that had not previously reacted with calcium carbonate, whereas “used” acid had previously dissolved a significant amount of carbonate material. The δ¹³C, δ¹⁸O, Δ₄₇, and Δ₄₈ values of the CO₂ were then measured using a Thermo-253 plus using conventional methods, and the rate and the amount of exchange were determined.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>When exposed to “fresh” phosphoric acid, ¹³C¹⁸O¹⁶O and ¹²C¹⁸O¹⁸O readily exchanged with the H₂O in the acid, attaining Δ₄₇ and Δ₄₈ values close to those expected as a result of equilibration with H₂O at 90°C. In contrast with “used” acid, the rate of exchange of ¹³C¹⁸O¹⁶O with H₂O in the acid was negligible, whereas the exchange of ¹²C¹⁸O¹⁸O, although reduced compared with “fresh” acid, was still significant.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>Such data have implications on the precision and accuracy of Δ₄₇ and Δ₄₈ values in systems in which the acid has been previously used to react in multiple samples, as well as in those in which fresh acid is used for every sample. The use of a sacrificial amount of carbonate prior to the reaction of “real” samples will reduce some of the changes observed in this study.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.10159","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145353377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Determination of Lead Isotopes and Trace Elements in Synthetic and Geological Glass Materials (NIST-610, BHVO-2G, BIR-1G, BCR-2G, TB-1, and GSD-1G) Using LA-HR-ICPMS","authors":"Parijat Roy,&nbsp;Mohd Tarique,&nbsp;Sameer Ranjan,&nbsp;Sambuddha Misra,&nbsp;B. L. Redkar,&nbsp;Laluraj C.M.,&nbsp;John Kurian P.","doi":"10.1002/rcm.10160","DOIUrl":"https://doi.org/10.1002/rcm.10160","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Laser ablation–high resolution inductively coupled plasma mass spectrometry (LA-HR-ICPMS) offers a powerful in situ analytical technique for determining elemental and isotopic compositions in geological materials. Its potential for precise Pb isotope and trace element analysis at low concentrations, however, requires accurate instrument tuning/optimization and systematic data processing.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Method</h3>\u0000 \u0000 <p>We assessed the performance of LA-HR-ICPMS for in situ Pb isotope and trace element measurements in synthetic reference glasses (NIST 610, NIST 612) and geological reference glasses (BHVO-2G, BIR-1G, BCR-2G, TB-1G, GSD-1G) with Pb concentrations as low as 0.4 μg/g. An optimized analytical protocol was developed, involving instrument tuning, background correction, and data reduction procedures to minimize elemental fractionation and enhance analytical precision, accuracy and throughput.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>LA-HR-ICPMS achieved Pb isotopic ratios with precision better than ± 3% RSD, consistent with published values, and trace element concentrations with RSDs generally below ± 10%. Elements at higher concentrations exhibit better precision (RSD &lt; ± 3%), while those near detection limits show greater variability. Chondrite-normalized rare earth element (REE) patterns for basaltic glass standards matches well with published data, validating the method's reliability. Comparisons with published solution-based and other in situ datasets confirm the accuracy of our approach.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This study demonstrates that LA-HR-ICPMS provides accurate, precise, and rapid in situ Pb isotopic and trace element determinations, with advantages over conventional wet-chemical methods in terms of minimal sample destruction, high sample throughput, and high spatial resolution. The ability to determine Pb isotopic signatures in basaltic glasses has important implications for constraining mantle dynamics, crustal recycling, provenance determination, and the ore-forming mechanisms.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341614","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":"Formylation of His Residues at Position 2 in Peptide b Ions due to Noncanonical Cα-CO Bond Cleavage: Assignment of the m/z 166 Product Ion in Proteome Data","authors":"Sanjeev Kumar,&nbsp;M. Vijayasarathy,&nbsp;M. A. Venkatesha,&nbsp;P. Balaram","doi":"10.1002/rcm.10154","DOIUrl":"https://doi.org/10.1002/rcm.10154","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The low <i>m/z</i> region (less than 300) in the MS/MS spectra of peptides is rich with product ions arising from neutral losses and noncanonical bond cleavages, resulting from the gas-phase chemistry of low mass <i>b</i>_n/<i>y</i>_n ions containing reactive side chains. This study explores the ion chemistry arising from the presence of His residues at the N-terminus of peptides, focusing on the product ion at <i>m/z</i> 166 often designated as <i>His-related ion</i>.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Tandem mass spectrometry analysis of model His containing synthetic di and tripeptides was carried out on an ion-trap mass spectrometer. Isotope labelling (^<i>13</i><i>C</i>) of the residue(1) CO group permitted monitoring the fate of the labelled carbon atom. A dataset of tryptic peptides containing the <i>m/z</i> 166 ion in their MS/MS spectra was extracted from the consensus human-HCD proteome data available from the NIST database.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>MS/MS analysis of the tripeptide Ala-His-Ala-amide (AHA*), together with isotopically labelled analogs N^α-formyl histidyl ion (fH) amide and synthetic N^α-formyl His amide establishes that the product ion at <i>m/z</i> 166.061 corresponds to the protonated form of the N^α-formyl histidyl ion. Studies with^<i>13</i>C labelled LH amide confirm fH arises by C^α-CO bond cleavage in the XH <i>b</i>₂ ion. Proteomic data analysis confirms that this unusual cleavage is widely observed in tryptic peptides. Examination of the top 500 peptides based on intensity of <i>m/z</i> 166 revealed that the overwhelming majority contain N-terminus XH motifs. Examinations of the top 100 sequences from a dataset of 6064 peptides lacking His that yielded <i>m/z</i> 166 revealed that the majority of 85 sequences arise from AQ <i>b</i>₂ ions by neutral loss of 2NH₃.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>In peptide sequences containing N-terminus XH motifs, the histidine imidazole side chain facilitates C^α-CO bond cleavage at residue X.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341818","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":"Simulation Study of a Novel Cylindrical Direct Current-Ion Funnel to Improve Ion Transmission","authors":"Qian Xia,&nbsp;Xun Bao,&nbsp;Qiangling Zhang,&nbsp;Feiyang Sun,&nbsp;Kexin Gu,&nbsp;Qu Liang,&nbsp;Wei Xu,&nbsp;Xue Zou,&nbsp;Chaoqun Huang,&nbsp;Chengyin Shen,&nbsp;Yannan Chu","doi":"10.1002/rcm.10158","DOIUrl":"https://doi.org/10.1002/rcm.10158","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Proton transfer reaction mass spectrometry (PTR-MS) is a widely used technique for on-line detection of volatile organic compounds (VOCs). Sensitivity enhancement is an important development direction. Although traditional radio frequency (RF) enhancement technology can suppress ion radial diffusion through dynamic electric fields, they inevitably introduce issues such as RF electric field complexity, ion fragmentation risk.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this work, we proposed a novel cylindrical direct current (DC)–ion funnel drift tube, consisting of 20 conventional ring electrodes and 5 new cylindrical DC-focusing electrodes (DC-FEs) for use in PTR-MS. The dimensions of the DC-FEs, voltage, and pressure were simulated using ion trajectory simulation to analyze the ion transmission efficiency and the kinetic energy distribution.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The results show that the optimum ion transmission efficiency in the novel DC-ion funnel is 81.4% (m/z 100), which is a fivefold improvement compared to the reported spherical DC-ion funnel. Furthermore, the novel technique can be extended to the atmospheric ion guide. The simulation results show that the initial ion inside a circle with a diameter of 11.8 mm is gradually compressed toward the central axis, and all the ions can reach the last electrode within a diameter of 1 mm. The optimal ion transmission efficiency is 90.3% in the atmospheric ion guide.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>The new cylindrical DC-ion funnel developed in this study has improved sensitivity solely through a DC electric field, achieving technological innovation without RF. Moreover, the novel structure proposed in this paper has a simpler structure and higher ion transmission efficiency than the reported spherical DC-ion funnel, making it highly suitable as the drift tube of PTR-MS. In addition, the novel cylindrical DC-ion funnel is highly expandable and is expected to be used in other mass spectrometry techniques for sensitivity enhancement.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341773","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":"Lipidomic Profiling Reveals Phenotype-Specific Metabolic Signatures in Obese and Hyperuricemic Children","authors":"Yuhang Wang,&nbsp;Shuang Shi,&nbsp;Jin Cai","doi":"10.1002/rcm.10157","DOIUrl":"https://doi.org/10.1002/rcm.10157","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Objective</h3>\u0000 \u0000 <p>This study aims to investigate the phenotype-specific alterations in lipid metabolism among children with obesity, hyperuricemia, and their co-occurrence and to explore the potential associations between lipidomic profiles and clinical indicators.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>A nontargeted lipidomic analysis was conducted on serum samples from 100 children aged 6–18 years, categorized into control, hyperuricemia, obesity, and combined phenotype groups based on serum uric acid levels and body mass index. Metabolic network reconstruction, pathway enrichment, and correlation analyses were performed to delineate the relationships between lipid metabolic changes and clinical features.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The obesity group was characterized by a marked upregulation of triacylglycerols (TG). In the hyperuricemia group, membrane lipids such as phosphatidylcholine (PC) and lysophosphatidylcholine (LPC) were predominantly downregulated, whereas phosphatidylinositol (PI) showed heterogeneous alterations. The combined phenotype exhibited more extensive disruptions across multiple metabolic pathways. Correlation analysis revealed a consistent inverse relationship between TG and glomerular filtration rate (GFR), a strong association between ceramides (Cer) and insulin metabolism, and a distinctive positive correlation between LPC and aspartate aminotransferase (AST) in the hyperuricemia group. Carnitines (CAR) showed bidirectional associations with kidney function–related parameters.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>Lipid metabolism displays phenotype-specific regulatory patterns across distinct clinical presentations, with differential pathway involvement and functional enrichment. Key lipid species such as TG, PC, and Cer may serve as potential subtype biomarkers or therapeutic targets, offering novel insights into the early identification and precision management of metabolic disturbances in children.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341774","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":"Effect of Diet and Metamorphosis on the Stable Isotopes of Ectropis grisescens (Lepidoptera: Geometridae)","authors":"Syed Abdul Wadood,&nbsp;Xin Li,&nbsp;Hanyi Mei,&nbsp;Farzeen Asghar,&nbsp;Chunlin Li,&nbsp;Karyne M. Rogers,&nbsp;Jing Nie,&nbsp;Shengzhi Shao,&nbsp;Wahab Ali Khan,&nbsp;Meijun Tang,&nbsp;Yuwei Yuan","doi":"10.1002/rcm.10151","DOIUrl":"10.1002/rcm.10151","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Light stable isotopes (<i>δ</i>¹³C, <i>δ</i>¹⁵N, <i>δ</i>²H, and <i>δ</i>¹⁸O) of <i>Ectropis grisescens</i> (Lepidoptera: Geometridae), a destructive tea leaf-eating pest, were measured at different developmental stages. Isotope values of larval instars, pupae, and adult moth body tissues were determined to understand fractionation patterns at different life stages and to evaluate dietary isotopic change from food to insect to excrement.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Young <i>Ectropis grisescens</i> larvae (collected before the first instar) were raised on <i>Camellia sinensis</i> tea leaves (Yingshuang cultivar) under controlled conditions at the Tea Research Institute, Chinese Academy of Agricultural Sciences, Hangzhou, China. The two different tea leaf types were used to investigate trophic discrimination effects from consumer–diet responses and metamorphosis on <i>Ectropis grisescens</i>.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p><i>Ectropis grisescens δ</i>¹³C body tissue values were significantly more positive relative to its diet at different larval stages, whereas feces were generally more negative compared to dietary resources. Similarly, <i>δ</i>¹⁵N values of the body tissues at different larval stages were significantly more positive compared to its diet. This ¹⁵N trophic discrimination was most likely due to available protein quality because both insufficient protein and a high dietary protein intake have the potential to enrich the ¹⁵N of bulk body tissues through catabolysis or increased protein turnover. The <i>δ</i>²H and <i>δ</i>¹⁸O values of pest body tissues also showed significant differences compared to diet. A trophic-related ²H and ¹⁸O decrease from early to late larval instars is seen, with an overall net decrease in <i>δ</i>²H and <i>δ</i>¹⁸O values from plant to the adult <i>Ectropis grisescens</i>.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>Metamorphosis (pupae to moth) of <i>Ectropis grisescens</i> affected all stable isotopes, with <i>δ</i>¹³C, <i>δ</i>¹⁵N, and <i>δ</i>²H values increasing, whereas <i>δ</i>¹⁸O values showed a marked decrease from pupae to moth tissue.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297884","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}