Journal of the American Society for Mass Spectrometry最新文献

筛选
英文 中文
Triboelectric Nanogenerator-Driven Laser Ablation Electrospray Ionization Enables Neutral Lipid Ionization and in Situ Double-Bond Localization 摩擦电纳米发电机驱动的激光烧蚀电喷雾电离使中性脂质电离和原位双键定位
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-07-30 DOI: 10.1021/jasms.6c00123
Joseph L. Corstvet, David P. Lewis, Dmitry Leontyev, Xin Ma, Carter K. Asef, Rebecca S. Arnold, John A. Petros, Facundo M. Fernández
{"title":"Triboelectric Nanogenerator-Driven Laser Ablation Electrospray Ionization Enables Neutral Lipid Ionization and in Situ Double-Bond Localization","authors":"Joseph L. Corstvet,&nbsp;David P. Lewis,&nbsp;Dmitry Leontyev,&nbsp;Xin Ma,&nbsp;Carter K. Asef,&nbsp;Rebecca S. Arnold,&nbsp;John A. Petros,&nbsp;Facundo M. Fernández","doi":"10.1021/jasms.6c00123","DOIUrl":"https://doi.org/10.1021/jasms.6c00123","url":null,"abstract":"<p>Ambientionization mass spectrometry includes numerous techniques,many of which are useful for analyzing lipids in biological samples.We report the development of a triboelectric nanogenerator (TENG)-drivenlaser ablation electrospray ionization (LAESI) platform, a novel ambientionization method for the direct analysis of lipid mixtures. Detailedstructural lipid annotation remains challenging due to the structuraldiversity of lipids. Previous research has shown that a TENG-drivendual nanoelectrospray ionization (nESI) and atmospheric pressure chemicalionization (APCI) mechanism helps localize lipid double bonds. Inthis study, we integrated infrared (IR) laser ablation with TENG nESI(TENG-LAESI). This novel ionization platform can ablate and ionizeneutral lipids, including cholesterol and its derivatives, unsaturatedfatty acids, and complex lipid mixtures. Rapid MS analysis revealsdistinct ionization regimes within each TENG pulse and provides temporalresolution for various sterol species. Critically, the APCI stagedrives epoxidation of fatty acid double bonds, generating diagnosticfragmentation patterns that enable reagent-free double-bond positionassignment through tandem MS experiments, without chemical derivatization.Lastly, a novel TENG device was created and compared to existing designs,showing increased epoxidation efficiency and ionization potential.These experiments demonstrate the analytical potential of TENG-LAESIfor structural lipid annotation and establish a foundation for itsfuture development as a spatially resolved ambient MS imaging platform.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2085–2093"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148870534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Field-Portable Vapor and Trace Residue Detection of Drugs and Explosives 现场便携式蒸汽和微量残留检测药物和爆炸物
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-08-19 DOI: 10.1021/jasms.6c00153
Robert G. Ewing, Elizabeth H. Denis, Shannon E. Schrader, Garret L. Hart, Megan K. Nims, Krisztian G. Torma, Mike Chai, William Yang
{"title":"Field-Portable Vapor and Trace Residue Detection of Drugs and Explosives","authors":"Robert G. Ewing,&nbsp;Elizabeth H. Denis,&nbsp;Shannon E. Schrader,&nbsp;Garret L. Hart,&nbsp;Megan K. Nims,&nbsp;Krisztian G. Torma,&nbsp;Mike Chai,&nbsp;William Yang","doi":"10.1021/jasms.6c00153","DOIUrl":"https://doi.org/10.1021/jasms.6c00153","url":null,"abstract":"<p>Detectingvapor from drugs and explosives is challenging due totheir extremely low vapor pressures, often in the parts-per-trillion(ppt<sub>v</sub>) to parts-per-quadrillion (ppq<sub>v</sub>) range.Atmospheric flow tube–mass spectrometry (AFT-MS) overcomesthis limitation by extending ion–molecule reaction times, achievingdetection of ppq<sub>v</sub> levels of vapor and femtogram levelsof residue. However, the prior AFT-MS system was large (∼435lbs.), limiting field deployment. To enhance portability, the AFTwas integrated with a miniaturized, ruggedized, field-portable linearion trap mass spectrometer (∼45 lbs.). This work presents resultsdemonstrating the feasibility of portable AFT-MS for detecting illicitdrugs and explosives in the field. Initial tests of the AFT with theportable MS were conducted to detect trace vapors from both solutionsand residues. Real-time detection of fentanyl vapor from residue indicatesdetection levels of less than 100 ppq<sub>v</sub> based on the equilibriumvapor pressure of fentanyl. Adjusting ionization parameters, samplingspeeds, trapping times, pressure levels, and system timing revealedpathways for further sensitivity enhancements. Early field tests ata U.S. Customs and Border Protection port of entry confirmed the abilityof the system to simultaneously detect multiple drugs in complex mixtures.This is the first demonstration of portable vapor detection with AFT-MS,achieving subppt<sub>v</sub>-level sensitivity for real-time fielddetection of drugs and explosives.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2112–2118"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148870451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantitative Isomer Profiling of Synthetic Phosphatidylethanol by NMR and Advanced MS Techniques 合成磷脂酰乙醇的核磁共振和高级质谱定量异构体分析
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-08-06 DOI: 10.1021/jasms.6c00154
Matthias Bantle, Lana Brockbals, Alvar D. Gossert, Ilche Gjuroski, Julien Furrer, Stefan Gaugler, Wolfgang Weinmann, Marc Luginbühl
{"title":"Quantitative Isomer Profiling of Synthetic Phosphatidylethanol by NMR and Advanced MS Techniques","authors":"Matthias Bantle,&nbsp;Lana Brockbals,&nbsp;Alvar D. Gossert,&nbsp;Ilche Gjuroski,&nbsp;Julien Furrer,&nbsp;Stefan Gaugler,&nbsp;Wolfgang Weinmann,&nbsp;Marc Luginbühl","doi":"10.1021/jasms.6c00154","DOIUrl":"https://doi.org/10.1021/jasms.6c00154","url":null,"abstract":"<p>Phosphatidylethanols(PEths) aredirect alcohol biomarkersof clinicaland forensic importance. Their accurate quantification depends criticallyon the regioisomeric purity of reference materials, as deviationsfrom the natural isomer distribution can bias measurement outcomes.In this study, we systematically evaluated the relative isomer abundanceof synthetic PEth 16:0/18:1 standards using nuclear magnetic resonancespectroscopy (NMR), ozone-induced dissociation (CID/OzID), collision-induceddissociation (CID), and electron-activated dissociation (EAD). Threecommercial preparations were investigated: a mixed isomer standardand two “IsoPure” materials claimed to contain exclusivelythe PEth 16:0/18:1 or 18:1/16:0 regioisomer, respectively. Quantitative <sup>13</sup>C NMR enabled unambiguous discrimination of the carbonylresonances, revealing a mixture of ∼83/17% in the non-IsoPurematerial and &lt;1% cross-contamination in the IsoPure standards.CID/OzID provided complementary structural information, with isomericcompositions consistent with NMR results. CID and EAD (sodiated, positiveionization) yielded characteristic product ion ratios and homologue-specificproduct ions, respectively, that distinguished isomers, although precisequantification remained limited. In contrast, EAD spectra in negative-ionmode were dominated by nondiagnostic product ions and did not allowisomer differentiation. Together, our results demonstrate that <sup>13</sup>C NMR and CID/OzID are robust, quantitative approaches forassessing regioisomeric purity in synthetic PEth standards, whileCID and EAD can support qualitative profiling. This multiplatformevaluation provides a framework for quality control of PEth referencematerials and underlines the necessity of verifying regioisomericcomposition to ensure reliable biomarker quantification.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2119–2129"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148877854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluating Antigen–Antibody Interactions: A Comparative Study of Higher-Order Structural MS Methods 评价抗原-抗体相互作用:高阶结构质谱方法的比较研究
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-08-21 DOI: 10.1021/jasms.6c00243
Yiran Ma, Kristin Hughes, Nary Choe, Kevin Bruemmer, Jesus A. Gutierrez, Deepa Balasubramaniam
{"title":"Evaluating Antigen–Antibody Interactions: A Comparative Study of Higher-Order Structural MS Methods","authors":"Yiran Ma,&nbsp;Kristin Hughes,&nbsp;Nary Choe,&nbsp;Kevin Bruemmer,&nbsp;Jesus A. Gutierrez,&nbsp;Deepa Balasubramaniam","doi":"10.1021/jasms.6c00243","DOIUrl":"https://doi.org/10.1021/jasms.6c00243","url":null,"abstract":"<p>Validation of epitopes and paratopes for antibodies andantigensis crucial for understanding antibody binding and is of interest inthe pharmaceutical field. Traditionally, high-resolution techniqueslike X-ray and NMR are used for delineating protein–proteininteractions, but they are prone to sample preparation problems andsize limitations. Mass spectrometry (MS)-based structural analysis,like H/D exchange (HDX), covalent labeling, and cross-linking, contributesunique information and advantages relative to traditional methods.As such, it is desirable to compare all three techniques side by sideand assess how complementary their results are for defining epitopeson the targets of interest. In this study, we probed interaction sitesof epidermal growth factor receptor (EGFR) with cetuximab and zalutumumabusing HDX, covalent labeling, and cross-linking techniques. For covalentlabeling experiments, sulfo-NHS acetate and DEPC were used as thelabeling reagents. In cross-linking experiments, multiple cross-linkers,including BS<sup>3</sup>, EDC, DSSO, and ADH/DMTMM, were used fora comprehensive search of protein–protein interactions. Theresults from cross-linking and covalent labeling were compared toHDX as well as known epitopes. Covalent labeling, cross-linking, andHDX data showed consistent results for EGFR-Cetuximab epitopes. Forthe EGFR-Zalutumumab complex, no intermolecular cross-links withinreasonable distances were identified, but the epitopes observed fromcovalent labeling agree with HDX. The results are consistent withreported crystal structures. Overall results with DEPC and sulfo-NHSlabeling are comparable to HDX with a faster cycle time, making themamenable for rapid screening of many molecules. DEPC labeling hasmore residue coverage compared to sulfo-NHS acetate but faces uniquechallenges like faster hydrolysis and more complex modifications.We further extended the use of covalent labeling experiments in acellular environment with the same model system and with results consistentwith purified proteins, making covalent labeling a suitable methodto screen epitopes for complex targets and receptors directly fromcells.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2215–2227"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148877845","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chiral Carbohydrate Adducts are Effective for Enantiomeric Ion Mobility Separations 手性碳水化合物加合物可有效分离对映体离子迁移率
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-08-12 DOI: 10.1021/jasms.6c00250
Noah D. Roberts, Gabe Nagy
{"title":"Chiral Carbohydrate Adducts are Effective for Enantiomeric Ion Mobility Separations","authors":"Noah D. Roberts,&nbsp;Gabe Nagy","doi":"10.1021/jasms.6c00250","DOIUrl":"https://doi.org/10.1021/jasms.6c00250","url":null,"abstract":"<p>Enantiomers play important roles in biology and the pharmaceuticalindustry but remain notoriously difficult to separate and characterize.Gold-standard chromatography and nuclear magnetic resonance-basedmethods are slow, laborious, and expensive, motivating the developmentof rapid methodologies for enantiomer characterization. While ionmobility spectrometry-mass spectrometry (IMS-MS) has emerged as arapid technique for chiral analysis, current approaches often relyon derivatization, complicated chiral complexes, or large host moleculesthat can produce complex spectra. Herein, we investigate small carbohydratesas chiral adducts for the ion mobility separation of amino acid anddrug enantiomers. Six commercially available nonreducing or reducedcarbohydrates were evaluated as chiral adduct molecules using cyclicIMS-MS. All carbohydrate adducts readily formed simple 1:1 complexesin the MS dimension that produced two discrete IMS peaks for eachenantiomeric pair and remained sufficiently stable for extended pathlength separations. The carbohydrate panel enabled chiral separationof all 15 amino acid and drug enantiomer pairs at pathlengths as lowas 1 m. Relative arrival time measurements further enabled unbiasedcomparison of separation performance across analyte-adduct pairs.The developed carbohydrate-based method was used to quantify enantiomericexcess down to a 99:1 molar ratio with estimated limits of detectiondown to 5 nM. These results demonstrate that small carbohydrates areeffective chiral adducts for IMS-MS-based enantiomer separations andthat simple analyte-adduct complexes can provide rapid and broadlyapplicable enantiomer differentiation without derivatization or theuse of multimolecule complexes.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2228–2237"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148870370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Boronic Acid Mass Tag Empowered Detection of Glucose for MALDI MS Imaging 硼酸质量标签增强葡萄糖在MALDI MS成像中的检测
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-08-24 DOI: 10.1021/jasms.6c00159
Justine Gatein, Nassim Maarouf-Mesli, Dzila Aharoutian, William D. Lubell, Pierre Chaurand
{"title":"Boronic Acid Mass Tag Empowered Detection of Glucose for MALDI MS Imaging","authors":"Justine Gatein,&nbsp;Nassim Maarouf-Mesli,&nbsp;Dzila Aharoutian,&nbsp;William D. Lubell,&nbsp;Pierre Chaurand","doi":"10.1021/jasms.6c00159","DOIUrl":"https://doi.org/10.1021/jasms.6c00159","url":null,"abstract":"<p>Glucose is a key metabolite involved in energy production,biosynthesis,and signaling. The metabolism of glucose is also dysregulated in manydiseases, such as cancer, in which metabolic reprogramming of thecarbohydrate is a hallmark of malignancy. In spite interest in usingmass spectrometry imaging (MSI) to study the spatial temporal concentrationsof glucose in normal and diseased tissues, poor ionization efficiencyinhibits matrix-assisted laser desorption ionization (MALDI) analysisof the endogenous metabolite. A novel mass tag featuring a diol-targetingboronic acid warhead linked to a positively charged absorbing moietyis reported for on-tissue chemical derivatization to enhance glucosedetection sensitivity and ionization efficiency. Spray depositionof the borate mass tag followed by 2,5-dihydroxyacetophenone matrixand MSI acquisition in the positive ion mode gave up to 10-fold greatersensitivity for glucose compared to standard analysis using <em>N</em>-(1-naphthyl)ethylenediamine dinitrate matrix and enabledimaging at 10 and 5 μm spatial resolution on brain tissue,which displayed glucose distribution without delocalization or edgeeffects. Empowering spatially resolved analysis of glucose metabolismwith high sensitivity, boronic acid tag offers strong potential forstudying disease-specific metabolic reprogramming.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2130–2140"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148870462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Editorial for Special Issue “Mass Spectrometry in Biomedical Research (2025 Biemann Medal - Livia Eberlin)” 《生物医学研究中的质谱分析》特刊社论(2025 Biemann奖章- Livia Eberlin)
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 DOI: 10.1021/jasms.6c00329
Jenny Brodbelt
{"title":"Editorial for Special Issue “Mass Spectrometry in Biomedical Research (2025 Biemann Medal - Livia Eberlin)”","authors":"Jenny Brodbelt","doi":"10.1021/jasms.6c00329","DOIUrl":"https://doi.org/10.1021/jasms.6c00329","url":null,"abstract":"","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2046–2048"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148870474","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
HREI-MSDB: Data Science-Ready Database of High-Resolution Electron Ionization Mass Spectra HREI-MSDB:高分辨率电子电离质谱数据库
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-07-27 DOI: 10.1021/jasms.6c00114
Anastasia Yu. Sholokhova, Timur M. Baygildiev, Ekaterina S. Chichkanova, Svetlana A. Borovikova, Yuriy A. Ikhalaynen, Igor A. Rodin, Dmitriy D. Matyushin
{"title":"HREI-MSDB: Data Science-Ready Database of High-Resolution Electron Ionization Mass Spectra","authors":"Anastasia Yu. Sholokhova,&nbsp;Timur M. Baygildiev,&nbsp;Ekaterina S. Chichkanova,&nbsp;Svetlana A. Borovikova,&nbsp;Yuriy A. Ikhalaynen,&nbsp;Igor A. Rodin,&nbsp;Dmitriy D. Matyushin","doi":"10.1021/jasms.6c00114","DOIUrl":"https://doi.org/10.1021/jasms.6c00114","url":null,"abstract":"<p>Despite the increasing use of gas chromatography coupledwith electronionization high-resolution mass spectrometry (GC-EI-HRMS), only alimited amount of GC-EI-HRMS reference data is currently available.Such data are beneficial not only for use with a GC-EI-HRMS instrumentbut also for computational purposes─for example, for trainingmachine learning models that predict fragmentation under electronionization conditions. Such models are currently trained and testedon integer <em>m</em>/<em>z</em> data, although theypredict the exact elemental composition of ions. High-quality GC-EI-HRMSdata will be able to boost the development of such models even ifthe end user does not have such an instrument. We present HREI-MSDB:a GC-EI-HRMS mass spectral library with an <em>m</em>/<em>z</em> range of 40–500, and a resolution (full width athalf-maximum) of 30,000. The error in <em>m</em>/<em>z</em> determination for almost all peaks (except for special cases suchas overlapping of intense peaks) does not exceed 0.6 mDa; typicalvalues are 0.1–0.4 mDa or 0.5–1.5 ppm. The data setincludes 329 mass spectra of molecules of various classes (nitrogen-containingheterocycles, aromatic and polyaromatic compounds, alcohols, phenols,and essential oil components). All mass spectra are manually verified,free of intense impurity peaks, and are of high quality. In the future,mass spectra may be posted on MassBank. The data is available online: https://doi.org/10.6084/m9.figshare.29713460</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2072–2084"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148870532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
mspix: A Data Format for High Pixel Count Mass Spectral Images mspix:用于高像素计数质谱图像的数据格式
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-08-07 DOI: 10.1021/jasms.6c00079
Kasper Krijnen, Ron M. A. Heeren, Ian G. M. Anthony
{"title":"mspix: A Data Format for High Pixel Count Mass Spectral Images","authors":"Kasper Krijnen,&nbsp;Ron M. A. Heeren,&nbsp;Ian G. M. Anthony","doi":"10.1021/jasms.6c00079","DOIUrl":"https://doi.org/10.1021/jasms.6c00079","url":null,"abstract":"<p>The existing open file format for mass spectrometry imaging(MSI)data, imzML is suitable for high-mass complexity images. However,when the pixel count exceeds many megapixels to a gigapixel, imzMLbecomes an inefficient storage option due to the required per-pixelXML component. In some targeted MSI cases, the Open Microscopy Environmenttagged image file format (OME-TIFF) is preferred; however, OME-TIFFimages are unable to capture the mass complexity of even a low-massresolution image. Here we present “mspix”, a file formatthat is suitable for high-pixel count single-stage mass spectrometry(MS1) images. We convert mass spectral images from differing fileformats to mspix and benchmark their access speed with our Pythonimplementation. We show that, in our cases, mspix is more space-efficientthan both native and imzML file formats, especially for high-pixelcount images. For mass images of fewer than 10 million pixels, imzMLremains the recommended open, vendor-neutral format. Our implementationof mspix can process mass images of greater than 1 billion pixels,which, to our knowledge, is not supported in any other MSI softwarelibrary or package.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2247–2250"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148877856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Collision-Induced Dissociation Study of Isomeric Tetrahydrocarbazole Carboxylic Acids Relevant to Corrosive Petroleum Crudes 与腐蚀性原油相关的四氢咔唑羧酸的碰撞诱导解离研究
IF 2.9 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2026-09-02 Epub Date: 2026-08-06 DOI: 10.1021/jasms.5c00426
Jaya Paudel, Lauren Davis, Peter de B. Harrington, Benjamin J. Bythell
{"title":"Collision-Induced Dissociation Study of Isomeric Tetrahydrocarbazole Carboxylic Acids Relevant to Corrosive Petroleum Crudes","authors":"Jaya Paudel,&nbsp;Lauren Davis,&nbsp;Peter de B. Harrington,&nbsp;Benjamin J. Bythell","doi":"10.1021/jasms.5c00426","DOIUrl":"https://doi.org/10.1021/jasms.5c00426","url":null,"abstract":"<p>Positionalisomers of carboxylic acid-substituted tetrahydrocarbazole(<strong>Schemes 1A</strong> and <strong>1B</strong>) were studied as modelcompounds for the N1O2 class of neutral nitrogen species in heavycrude oils with elemental composition C<sub><em>c</em></sub>H<sub><em>h</em></sub>N<sub><em>n</em></sub>O<sub><em>o</em></sub> (where <em>n</em> is 1 and <em>o</em> is 2). These species can contribute to the corrosion ofthe petroleum pipelines and storage tanks. We combined positive electrosprayionization collision-induced dissociation tandem mass spectrometry(+ESI CID MS/MS) with theoretical methods to analyze the model compounds.Each protonated precursor ion at <em>m</em>/<em>z</em> 216 exhibited distinct dissociation behavior at a laboratory collisionenergy, <em>E</em><sub>lab</sub>, of 15 eV. The isomers withthe COOH group at C-1 or C-3 in the cyclohexane ring generated the <em>m</em>/<em>z</em> 170 ion as a major fragment via consecutivelosses of CO and H<sub>2</sub>O with distinct relative abundances.When the COOH group is located at C-6 in the benzene ring, the <em>m</em>/<em>z</em> 172 ion was a significant fragmentformed via CO<sub>2</sub> loss from the precursor ion. The principalfragment was the <em>m</em>/<em>z</em> 198 ion formedvia H<sub>2</sub>O loss from the precursor ion when the COOH groupis located at C-8 in the benzene ring. Theoretical analyses of eachfragmentation mechanism revealed that multistep proton transfer wascrucial for the formation of most products. For some products, formationwas favored by entropy, in addition to sufficient internal energy.These results contribute to a broader foundation for investigatinga wider range of structurally related carbazole-based carboxylic acidsthat are relevant to corrosion. Ultimately, understanding their fragmentationchemistries contributes valuable insights into developing strategiesto mitigate crude oil corrosion and catalyst fouling.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"37 9","pages":"2049–2059"},"PeriodicalIF":2.9,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148877855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信
小红书