Rapid Communications in Mass Spectrometry最新文献

{"title":"Metabolomics Analysis Using Chromatography–Mass Spectrometry to Investigate the Mechanism of Cyclosporine in the Treatment of Aplastic Anemia","authors":"Ming-xin Guo,&nbsp;Lin Wan,&nbsp;Xiang Sun,&nbsp;Xi-han Zhou,&nbsp;Wen-tong Fang,&nbsp;Zhang-zhang Sun,&nbsp;Zhi-qiang Hu,&nbsp;Li-li Xue","doi":"10.1002/rcm.9968","DOIUrl":"10.1002/rcm.9968","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Objective</h3>\u0000 \u0000 <p>The aim of this study was to use metabolomics techniques to detect differential metabolites in the plasma of patients with aplastic anemia (AA). We explore important biomarkers and potential pathways in cyclosporine A (CsA) in the treatment of AA.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Plasma samples from five patients with AA before and after treatment and plasma samples from five healthy people were collected and analyzed by liquid chromatography–mass spectrometry and gas chromatography–mass spectrometry. Multivariate statistical methods were employed to screen for differential compounds, followed by enrichment analysis of the differentially metabolites.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The experimental samples showed good stability and reproducibility. A total of 167 differential metabolites, including phospholipids, amino acids, and saturated or unsaturated fatty acids, were identified between AA patients and healthy individuals. Enrichment analysis of differential metabolites revealed the involvement of pathways such as pyrimidine metabolism, galactose metabolism, pantothenate and CoA biosynthesis, and forkhead box transcription factors signaling. A total of 26 differential metabolites were identified between AA patients and stable patients after treatment. Enrichment analysis of these metabolites showed the involvement of pathways such as pyrimidine metabolism, linoleic acid/<i>α</i>-linoleic acid metabolism, pantothenate and CoA biosynthesis, and beta-alanine metabolism.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>Significant differences in metabolites were observed between AA patients and healthy individuals, suggesting that immune-related and energy metabolism pathways may be key targets in AA treatment. CsA intervention in AA may be achieved through the regulation of immune-related metabolic pathways.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142930185","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":"Characterization of Active Compounds in Sanhuang Shu'ai Decoction for the Management of Ulcerative Colitis: A UHPLC-MS Study","authors":"Amei Liu,&nbsp;Muxiao Zhong,&nbsp;Zhenglan Han,&nbsp;Yuxiang Yan,&nbsp;Dengke Zhang,&nbsp;Xiaoying Wang,&nbsp;Mingjun Wang,&nbsp;Yidan Zou,&nbsp;Jingping Zhang","doi":"10.1002/rcm.9976","DOIUrl":"10.1002/rcm.9976","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Objective</h3>\u0000 \u0000 <p>The effectiveness of Sanhuang Shu'ai decoction (SSD), a traditional Chinese medicine used to treat diarrhea and colitis, especially ulcerative colitis (UC), is not well understood regarding how its chemical components work.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>This research used ultra-high-performance liquid chromatography (UHPLC)–tandem mass spectrometry (MS), network pharmacology, and molecular docking to understand the active substances and potential mechanisms of SSD in treating UC.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>UHPLC and MS analyses identified 710 active components in SSD extracts (ZYTQY) and 387 in SSD-containing serum (HYXQ), with 35 active compounds found in both ZYTQY and HYXQ and 67 active compounds from SSDD (SSD compound obtained directly from the database), along with 6 metabolites that may be key components in its function. Subsequently, we used PubChem, DrugBank, and TTD to identify 108 potential targets from SSDD, and 27 hub genes were found by constructing the PPI network. GO and KEGG pathway analyses confirmed that SSDD may be effective in treating UC through the PI3K/AKT and HIF-1 signaling pathways. The pathway analysis of 4 metabolites in SSD highlights the continued importance of the PI3K/AKT pathway. Molecular docking and simulations indicate that baicalein, oroxylin A, quercetin, and wogonin may aid in treating UC by regulating the MAPK3 and NFKB1 genes. Baicalein interacts with several specific targets, including EGFR, MAPK1, MAPK3, NFKB1, PTGS2, and TP53.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>SSD treats UC through various compounds and pathways targeting multiple areas, whereas baicalein specifically promotes intestinal repair in UC by modulating EGFR-PI3K/AKT/NFκB, EGFR/PI3K/AKT-/TP53, and EGFR/PI3K/A KT/MAPK signaling pathways.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142908810","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":"FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier-Transform Mass Spectrometry Data","authors":"David J. Degnan,&nbsp;Daniel M. Claborne,&nbsp;Amanda M. White,&nbsp;Sarah M. Akers,&nbsp;Natalie M. Winans,&nbsp;Yuri E. Corilo,&nbsp;Clayton W. Strauch,&nbsp;Vanessa L. Bailey,&nbsp;Lee Ann McCue,&nbsp;Kelly G. Stratton,&nbsp;Lisa M. Bramer","doi":"10.1002/rcm.9980","DOIUrl":"10.1002/rcm.9980","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The high-resolution measurement capability of Fourier-transform mass spectrometry (FT-MS) has made it a necessity for exploring the molecular composition of complex organic mixtures, like soil, plant, aquatic, and petroleum samples. This demand has driven a need for informatics tools to explore and analyze FT-MS data in a robust and reproducible manner.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>FREDA is an interactive web application developed to enable spectrometrists to format, process, and explore their FT-MS data without the need for statistical programming expertise. FREDA was built to explore outputs from a molecular identification tool, like CoreMS, and provide a suite of methods to filter data, compute chemical properties of peaks, statistically compare samples and groups of samples, conduct exploratory data analysis, and download the results with a report detailing all steps conducted.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>To demonstrate the utility of FREDA, an example analysis was conducted using FT-MS data from a soil microbiology study of samples collected in two different soil depths at the Sphagnum bog forest north of Grand Rapids, Minnesota. Differences between the two depths are observed using Kendrick, Gibbs free energy, and van Krevelen plots. G-tests are used to quantify a significant difference between the groups. All analyses and plotting are conducted using only the FREDA application.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>FREDA is an open-source and readily available web application that allows users to explore and make statistically valid conclusions about their FT-MS data. The application is available online (https://map.emsl.pnnl.gov/app/freda) with a tutorial web series (https://youtu.be/k5HLE2kNSBY?si=yB6sGoyvzxrFf5MP) and freely accessible code on Github (https://github.com/EMSL-Computing/FREDA).</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 7","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11684152/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142908813","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":"A Doped Surface Ionization Method for Ion Mobility Spectrometry","authors":"Jianhua Lin,&nbsp;Xiaoguang Gao,&nbsp;Jian Jia,&nbsp;Xiuli He","doi":"10.1002/rcm.9974","DOIUrl":"10.1002/rcm.9974","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Exhaled breath can be used for early warning of disease, with organic nitrogen compounds, including triethylamine (TEA), being linked to various medical conditions. Surface ionization ion mobility spectrometry (SI-IMS) facilitates the direct detection of TEA in exhaled breath. However, the presence of multiple ionization products of TEA poses challenges for both quantitative and qualitative analyses.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>A doped surface ionization (DSI) method consisting of surface ionization of dopants and gas-phase reaction of samples was proposed, and TEA was detected when combined with an ion mobility spectrometer. TEA at different concentrations and spiked by human breath was detected to evaluate the method's properties.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>TEA with concentrations from 5.99 to 30.50 ppb and a relative humidity of 80% was detected. The peak intensity of the protonated TEA ions demonstrated a linear correlation with concentration, yielding a fitted correlation coefficient of <i>R</i>² = 0.94. A standard deviation less than 0.066% was obtained with 10 replicate analyses of 29.92 ppb TEA, and the recovery rate of the sample was 93.57%.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The SI-IMS based on the DSI method has the advantages of excellent selective ionization, high accuracy and sensitivity, and remarkable repeatability for detecting TEA. It is a promising method for detecting specific organic nitrogen compounds in exhaled breath.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142908807","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":"Comprehensive Optimization of Packing Parameters for Hydraulic-Packed Capillary Columns","authors":"Chunqiu Hu,&nbsp;Hang Fu,&nbsp;Lulu Wang,&nbsp;Yuan Gao,&nbsp;Ruidong Li,&nbsp;Zhen Li,&nbsp;Shuai Li,&nbsp;Xiaowang Xie,&nbsp;Chongxi Ren,&nbsp;Fang Guo,&nbsp;Minjia Tan,&nbsp;Linhui Zhai","doi":"10.1002/rcm.9966","DOIUrl":"10.1002/rcm.9966","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The performance of the capillary column directly impacts the separation efficiency of complex sample in liquid chromatography–mass spectrometry–based proteomics studies. The hydraulic packing system offers an effective solution by reducing packing time and expediting the preparation process of column preparation. However, its operational complexity and strict parameter regulation requirements hinder efficient application.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>This study developed an innovative device for the hydraulic capillary column packing, followed by a systematic optimization and evaluation of crucial parameters such as packing pressure, magnetic stirring rate, concentration of solid-phase material, and choice of packing solvent in the capillary column packing process.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The comprehensive evaluation of the prepared capillary columns showed that the hydraulic packing method enabled rapid and large-scale preparation, while also demonstrating exceptional stability and reproducibility.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The proposed hydraulic capillary column packing strategy in this study holds theoretical and practical implications for advancing the technology of column preparation, enhancing separation efficiency, and expanding the depth of analysis in proteomics research.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 7","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142908812","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":"The Site of Protonation Affects the Dissociation of Protonated α- and β-Pinene Ions","authors":"Edgar White Buenger,&nbsp;Paul M. Mayer","doi":"10.1002/rcm.9978","DOIUrl":"10.1002/rcm.9978","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>In electrospray ionization and atmospheric pressure chemical ionization, the protonation site directly guides the ion's dissociation. But what if the site of protonation is ambiguous? In this study, we explored the unimolecular reactions of protonated α- and β-pinene ions with a combination of tandem mass spectrometry and theory. Each has multiple potential protonation sites that influence their chemistry.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Atmospheric pressure chemical ionization was employed to form the protonated pinene isomers. The unimolecular chemistry of these ions was explored with a Waters Ultima triple-quadrupole mass spectrometer using energy-resolved collision-induced dissociation with argon collision gas. Reaction mechanisms were calculated with CBS-QB3 single-point energy calculations on B3LYP/6-311+G(d,p) optimized structures.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The two main dissociation reactions in each ion lead to the loss of neutral propene and isobutene. Both ions were found to dissociate over the same minimum energy reaction pathway, the only difference being the site of initial protonation. α-Pinene preferentially protonates at the bridging carbon, while β-pinene can only significantly protonate at the exocyclic double bond. This leads to a lower appearance energy for loss of isobutene, and thus relatively greater m/z 81 fragment ion abundance for β-pinene.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The distinct sites of initial protonation result in the subtle differences observed in the CID of α- and β-pinene. The work highlights that it is not necessarily the “lowest energy” ion that will be formed in the ion source, and any distribution of initial structures must be accounted for when examining CID mass spectra.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11684416/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142906391","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":"Combining the 15N Gas Flux Method and N2O Isotopocule Data for the Determination of Soil Microbial N2O Sources","authors":"Gianni Micucci,&nbsp;Dominika Lewicka-Szczebak,&nbsp;Fotis Sgouridis,&nbsp;Reinhard Well,&nbsp;Caroline Buchen-Tschiskale,&nbsp;Niall P. McNamara,&nbsp;Stefan Krause,&nbsp;Iseult Lynch,&nbsp;Felicity Roos,&nbsp;Sami Ullah","doi":"10.1002/rcm.9971","DOIUrl":"10.1002/rcm.9971","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The analysis of natural abundance isotopes in biogenic N₂O molecules provides valuable insights into the nature of their precursors and their role in biogeochemical cycles. However, current methodologies (for example, the isotopocule map approach) face limitations, as they only enable the estimation of combined contributions from multiple processes at once rather than discriminating individual sources. This study aimed to overcome this challenge by developing a novel methodology for the partitioning of N₂O sources in soil, combining natural abundance isotopes and the use of a ¹⁵N tracer (¹⁵N Gas Flux method) in parallel incubations.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Laboratory incubations of an agricultural soil were conducted to optimize denitrification conditions through increased moisture and nitrate amendments, using nitrate that was either ¹⁵N-labeled or unlabeled. A new linear system combined with Monte Carlo simulation was developed to determine N₂O source contributions, and the subsequent results were compared with FRAME, a Bayesian statistical model for stable isotope analysis.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Our new methodology identified bacterial denitrification as the dominant process (87.6%), followed by fungal denitrification (9.4%), nitrification (1.5%), and nitrifier denitrification (1.6%). Comparisons with FRAME showed good agreement, although FRAME estimated slightly lower bacterial denitrification (80%) and higher nitrifier-denitrification (9%) contributions.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>This approach provides an improved framework for accurately partitioning N₂O sources, enhancing understanding of nitrogen cycling in agroecosystems, and supporting broader environmental applications.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11671725/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890763","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":"Rapid Analysis of Nucleic Acids by Matrix-Assisted Laser Desorption Ionization Time-Of-Flight Mass Spectrometry With a Data Algorithm","authors":"Zhen Xu,&nbsp;Baolin Xiong,&nbsp;Wenbo Cheng,&nbsp;Bin Hu,&nbsp;Yuguo Tang","doi":"10.1002/rcm.9981","DOIUrl":"10.1002/rcm.9981","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS) is a powerful method for identifying viruses via nucleic acid detection. The data processing method is critical in recognizing nucleic acid obtained by MALDI-TOF-MS. Therefore, new development of data algorithm is needed for virus identification.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this work, we developed a new data processing algorithm of MALDI-TOF-MS to identify respiratory viruses and deafness gene mutation sites. The algorithm includes denoising, baseline correcting, peak identification, and extraction features for processing the MS spectrum.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Standard nucleic acid and respiratory virus samples were used to evaluate the performances of the newly developed algorithms. The errors of peak detection were found to be less than 200 ppm. Excellent sensitivity (91.67%–100%) and specificity (96.88–100%) were obtained by identifying 305 virus samples in this work, showing excellent performances. Additionally, accurate identification of the mutation sites of deafness genes was also obtained by the presented method.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>Overall, our data showed that this method is accurate, sensitive, and specific for nucleic acid identification, showing the potential applications for qualitative analysis of respiratory viruses and deafness gene mutation screening.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890765","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":"A SIFT Study of Reactions of Positive and Negative Ions With Polyfluoroalkyl (PFAS) Molecules in Dry and Humid Nitrogen at 393 K","authors":"Stefan James Swift,&nbsp;Maroua Omezzine Gnioua,&nbsp;Kseniya Dryahina,&nbsp;Patrik Španěl","doi":"10.1002/rcm.9975","DOIUrl":"10.1002/rcm.9975","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Data are required for SIFT-MS analysis of perfluoroalkyl and polyfluoroalkyl substances (PFAS), which are persistent in the environment and cause adverse health effects. Specifically, the rate coefficients and product ion branching ratios of the reactions of H₃O⁺, NO⁺, O₂⁺•, O⁻•, OH⁻, O₂⁻•, NO₂⁻ and NO₃⁻ with PFAS vapours are needed.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The dual polarity SIFT-MS instrument (Voice200) was used to generate these eight reagent ions and inject them into the flow tube with N₂ carrier gas at a temperature of 393 K. Vapours of pentafluoropropionic acid, heptafluorobutyric acid, nonafluoro-1-hexanol, perfluoro-2-methyl-2-pentene, perfluorohexanoic acid, perfluoro(2-methyl-3-oxahexanoic) acid, tridecafluoro-1-octanol and nonafluorobutane-1-sulfonic acid were introduced in dry and humid air. Full-scan mass spectra were collected for all reagents at variable PFAS concentrations and analysed numerically.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Rate coefficients were determined for 64 reactions, for which 55 positive and 71 negative product ions were identified. The branching ratios for the primary reaction channels were extracted from the data, and the secondary chemistry with H₂O molecules was qualitatively assessed. The thermochemical data were calculated for the H₃O⁺ reactions using density functional theory (DFT).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>An important observation is that secondary reactions with water molecules remove the positive product ions, making them unsuitable for practical SIFT-MS analysis of PFAS vapours. In contrast, most negative reaction product ions are not significantly affected by humidity and are thus preferred for the SIFT-MS analyses of PFAS substances in various gaseous matrices.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11671707/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142890762","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":"Development of a Matrix-Assisted Laser Desorption Ionization High Resolution Mass Spectrometry Method for the Quantification of Camalexin and Scopoletin in Arabidopsis thaliana","authors":"Leonardo Parasecolo,&nbsp;Ivan M. Monsalvo,&nbsp;Nikola Kovinich,&nbsp;Demian R. Ifa","doi":"10.1002/rcm.9973","DOIUrl":"10.1002/rcm.9973","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Understanding plant defense mechanisms against pathogens is essential for enhancing agricultural productivity and crop protection. This study focuses on the quantification of camalexin and scopoletin, two critical phytoalexins in <i>Arabidopsis thaliana</i>, using mass spectrometry techniques. Precise measurement of these compounds provides insights into plant resistance and supports agricultural research.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Camalexin and scopoletin were quantified using matrix-assisted laser desorption ionization high-resolution mass spectrometry (MALDI-HRMS). The matrix and solvent conditions were optimized to maximize sensitivity and accuracy. MS/MS experiments confirmed compound identification with high mass accuracy (mass error &lt; 5 ppm). The method was validated through comparative analysis of wild-type (WT) and mutant <i>Arabidopsis</i> lines, using internal standards and multiple replicates to ensure precision and reliability.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The method exhibited high linearity for scopoletin (<i>R</i>² = 0.9992) and camalexin (<i>R</i>² = 0.9987) across concentration ranges of 0.16–5 and 0.31–5 μM, respectively. Limits of detection (LOD) were 0.16 μM for camalexin and 0.04 μM for scopoletin, with limits of quantification (LOQ) at 0.2 μM and 0.08 μM, respectively. Samples analysis demonstrated reliable quantification in WT and mutant lines, with significant reductions in camalexin and scopoletin levels observed in the <i>atwrky33-2</i> and <i>atmyb15-1</i> mutants, respectively. Additionally, the method detected sub-physiological concentrations, confirming its sensitivity and robustness for low-level detection.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>This study presents a validated, precise, and accurate MALDI-HRMS method for the quantification of camalexin and scopoletin in <i>Arabidopsis thaliana</i>. The approach not only enhances understanding of plant defense mechanisms but also offers potential applications for biotechnological and agricultural research, especially for investigating genetic variations and stress-induced phytoalexin production.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.9973","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142851689","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}