Journal of the American Society for Mass Spectrometry最新文献

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Punc'data: A Versatile Tool for Molecular Formula Assignment, Interactive Visualization, and Comparison of Data from High-Resolution Mass Spectrometry of Complex Mixtures. Punc'data:用于分子式分配、交互式可视化和复杂混合物高分辨率质谱数据比较的多功能工具。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-24 DOI: 10.1021/jasms.5c00151
Théo Voellinger, Sébastien Schramm, Pierre Pacholski, Nathan Traullé, Frédéric Aubriet
{"title":"Punc'data: A Versatile Tool for Molecular Formula Assignment, Interactive Visualization, and Comparison of Data from High-Resolution Mass Spectrometry of Complex Mixtures.","authors":"Théo Voellinger, Sébastien Schramm, Pierre Pacholski, Nathan Traullé, Frédéric Aubriet","doi":"10.1021/jasms.5c00151","DOIUrl":"https://doi.org/10.1021/jasms.5c00151","url":null,"abstract":"<p><p>The increasing use of ultrahigh-resolution mass spectrometry to investigate complex organic mixtures by nontargeted analysis using mainly direct infusion requires developing specialized software tools and algorithms to aid in and accelerate calibration, data processing, and analysis. To address this need, Punc'data, a JavaScript tool usable on a webpage for mass spectrometry (MS) data attribution, visualization, and comparison, was developed. Molecular formula attribution is performed using a network approach, where mass differences can be defined by the user or <i>de novo</i> determined by the software. Following the attribution process, the results obtained are visualized using charts commonly employed to study complex organic mixtures such as class histograms, van Krevelen diagrams, and Kendrick maps. Alternatively, data processed by other software programs can be imported for graphical representation. Emphasis has been placed on an interactive chart system designed to identify trends of chemical significance within, unique or common to different data sets. The comparison of different data sets is facilitated through principal component analysis.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144706021","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
Rapid Annotation Strategy for in Vivo Phase II Metabolites of Anabolic-Androgenic Steroids Using Liquid Chromatography-Ion Mobility-Mass Spectrometry. 使用液相色谱-离子迁移-质谱法快速标注体内合成代谢雄激素类固醇II期代谢物的策略。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-23 DOI: 10.1021/jasms.5c00129
David C Koomen, Katrina L Leaptrot, Jody C May, Bailey S Rose, Kyle E Lira, Julia A Raziel, Andrew D Pumford, Gustavo de A Cavalcanti, Monica C Padilha, Henrique M G Pereira, John A McLean
{"title":"Rapid Annotation Strategy for <i>in Vivo</i> Phase II Metabolites of Anabolic-Androgenic Steroids Using Liquid Chromatography-Ion Mobility-Mass Spectrometry.","authors":"David C Koomen, Katrina L Leaptrot, Jody C May, Bailey S Rose, Kyle E Lira, Julia A Raziel, Andrew D Pumford, Gustavo de A Cavalcanti, Monica C Padilha, Henrique M G Pereira, John A McLean","doi":"10.1021/jasms.5c00129","DOIUrl":"https://doi.org/10.1021/jasms.5c00129","url":null,"abstract":"<p><p>Doping control laboratories are responsible for the precise measurement of anabolic-androgenic steroids (AASs) and determination of athlete usage. Intact phase II AASs are difficult to analyze due to their low abundance in complex biological matrices and their structural similarities that convolute tandem mass spectrometry interpretation. Discovery efforts of unknown phase II metabolites of new-to-the-field steroids have been challenging due to these deficiencies in current analytical techniques. Several methods for determining unknown conjugated AAS compounds have been developed that include deuterium tagging, fractionation, derivatization, and utilization of synthesized standards. Ion mobility (IM), a rapid gas-phase separation, allows for improved molecular differentiation and provides additional information for analyzing intact phase II AASs without sacrificing throughput. Here, candidate metabolites were putatively identified for oxymetholone (OXM) and methyl-1-testosterone (M1T) utilizing liquid chromatography-ion mobility-mass spectrometry (LC-IM-MS) and two independent data analysis strategies: a fully untargeted approach using mass defect analysis and collision cross section (CCS) filtering and a pseudotargeted approach using the biologically anticipated isotopic envelope in conjunction with CCS filtering, temporal profiling, and tandem mass spectrometry confirmation. A proof-of-concept time-course study was conducted using the urine from healthy male individuals after steroid administration. The fully untargeted approach reduced the number of original features by >85% while the pseudotargeted approach reduced original features by >99%, yielding 11 possible novel phase II AAS candidates for OXM and 23 for M1T.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697340","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 Ionization Mass Spectrometric and Quantum Chemical Analysis of Alkyl Fragment Ions Produced by Field Dissociation of n-Heptane, 2-Methyl Hexane, and 2-Methyl Heptane. 正庚烷、2-甲基己烷和2-甲基庚烷场解离产生的烷基片段离子的场电离质谱和量子化学分析。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-22 DOI: 10.1021/jasms.5c00127
Mitsuo Takayama, Hirokazu Takanashi
{"title":"Field Ionization Mass Spectrometric and Quantum Chemical Analysis of Alkyl Fragment Ions Produced by Field Dissociation of <i>n</i>-Heptane, 2-Methyl Hexane, and 2-Methyl Heptane.","authors":"Mitsuo Takayama, Hirokazu Takanashi","doi":"10.1021/jasms.5c00127","DOIUrl":"https://doi.org/10.1021/jasms.5c00127","url":null,"abstract":"<p><p>The alkyl fragment ions (C<sub><i>n</i></sub>H<sub>2<i>n</i>+1</sub>)<sup>+</sup>, produced by field dissociation of <i>n</i>-heptane, 2-methyl hexane, and 2-methyl heptane, have been examined by using a field ionization time-of-flight mass spectrometer, which enables the detection of fragment ions by the rapid field dissociation (10<sup>-14</sup> to 10<sup>-12</sup> s) and slow (10<sup>-6</sup> to 10<sup>-5</sup> s) time windows. A rigorous analysis of the intensity and stability of the alkyl fragment ions was conducted by employing density functional theory (DFT) calculations. The observed order of intensity for the complementary pair of alkyl fragment ions m<sub>1</sub><sup>+</sup> and m<sub>2</sub><sup>+</sup> arising from the C-C σ-bond cleavage of the molecular ion M<sup>+•</sup> was found to be consistent with the order of the hyperconjugative stabilization energy, as determined by natural bond orbital analysis. However, the observed order of fragment ion intensity could not be explained by Stevenson's rule, hydride ion affinity, and energy barrier as a kinetic parameter. According to the DFT analysis, it was suggested that the field dissociation of the C-C σ-bond is accompanied by the partitioning of the total charge and spin density of the M<sup>+•</sup> ion into fragment ions m<sub>1</sub><sup>+</sup> and m<sub>2</sub><sup>+</sup>. The singly occupied molecular orbital of the molecular ions predicted the C-C bonds that underwent preferential cleavage, as evidenced by the extension of bond length of the C-C bonds. This is especially evident in the formation of the fragment ion (C<sub>2</sub>H<sub>5</sub>)<sup>+</sup> at <i>m</i>/<i>z</i> 29 of <i>n</i>-heptane and the secondary carbocation fragment (CH<sub>3</sub>CHCH<sub>3</sub>)<sup>+</sup> at <i>m</i>/<i>z</i> 43 of 2-methyl hexane and 2-methyl heptane.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144688542","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
Nova: A Library for Rapid Development of Mass Spectrometry Software Applications. Nova:一个快速开发质谱软件应用程序的库。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-21 DOI: 10.1021/jasms.5c00141
Michael R Hoopmann, Christopher D McGann, Christopher M Rose, Devin K Schweppe
{"title":"Nova: A Library for Rapid Development of Mass Spectrometry Software Applications.","authors":"Michael R Hoopmann, Christopher D McGann, Christopher M Rose, Devin K Schweppe","doi":"10.1021/jasms.5c00141","DOIUrl":"https://doi.org/10.1021/jasms.5c00141","url":null,"abstract":"<p><p>Nova is a software library for the reading, writing, and management of mass spectrometry data natively in C# language. It complements similar software libraries ubiquitously used in application development for C++, Python, and Java. C# has few mass spectrometry data analysis software libraries relative to other languages; however, it remains the dominant language of choice for development of real time mass spectrometry (RTMS) analysis and instrument control applications, illustrating the need for native C# libraries when developing RTMS software. Nova provides fast, easy-to-use structures and classes built upon interfaces that support open community standards and are easily extensible for current or future mass spectrometry software development needs.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144681837","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
High-Throughput Detection and Quantitation of Metal Contamination with Acoustic Ejection Mass Spectrometry. 声射质谱法高通量检测和定量金属污染。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-21 DOI: 10.1021/jasms.5c00182
Alandra Quinn, Kenneth J Dirico, Simon Berritt, Thomas R Covey, Jamie Tourville, Brendon Kapinos, Bhagyashree Khunte, Pablo Trigo-Mourino, Hui Zhang, Matthew D Troutman, Chang Liu
{"title":"High-Throughput Detection and Quantitation of Metal Contamination with Acoustic Ejection Mass Spectrometry.","authors":"Alandra Quinn, Kenneth J Dirico, Simon Berritt, Thomas R Covey, Jamie Tourville, Brendon Kapinos, Bhagyashree Khunte, Pablo Trigo-Mourino, Hui Zhang, Matthew D Troutman, Chang Liu","doi":"10.1021/jasms.5c00182","DOIUrl":"https://doi.org/10.1021/jasms.5c00182","url":null,"abstract":"<p><p>Metal-catalyzed reactions are integral to medicinal chemistry, yet residual metal contamination in synthesized compounds poses significant challenges for drug discovery. Residual metal ions in reaction products can interfere with biological assays, leading to false positives and unreliable potency results. Traditional techniques like ICP-MS and XRF, while effective, fail to meet the throughput demands of large-scale synthesis. Here, we present a novel approach using Acoustic Ejection Mass Spectrometry (AEMS) for the high-speed detection and quantitation of metal contaminants. Utilizing EDTA as a chelator, the high-resolution AEMS platform identified with high confidence the ten metals most utilized in medicinal chemistry. The platform's high reproducibility, sensitivity, and wide dynamic range allow for the quantitation of metal ions with lower limit of quantification (LLOQ) in the single-digit ppm level. This novel approach meets the high-throughput requirements of modern synthetic chemistry and compound library assessments, streamlining the identification and elimination of metal contaminants.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144681836","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
Differentiation of n-1 Positional Isomers in Antisense Oligonucleotides with Orthogonal LCMS Methods. 反义寡核苷酸n-1位异构体的正交LCMS鉴别。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-16 DOI: 10.1021/jasms.5c00157
Zifan Li, Xiaoqing Kong, Xiao Zhou, Li Xiao, Rasika Phansalkar, Tai Nguyen, Thomas C Pickel, David Cho, Xuan Zhou, George M Bou-Assaf
{"title":"Differentiation of n-1 Positional Isomers in Antisense Oligonucleotides with Orthogonal LCMS Methods.","authors":"Zifan Li, Xiaoqing Kong, Xiao Zhou, Li Xiao, Rasika Phansalkar, Tai Nguyen, Thomas C Pickel, David Cho, Xuan Zhou, George M Bou-Assaf","doi":"10.1021/jasms.5c00157","DOIUrl":"https://doi.org/10.1021/jasms.5c00157","url":null,"abstract":"<p><p>Investigating the origin of critical product-related impurities during solid-phase synthesis is essential to improving the quality of therapeutic oligonucleotides. In the synthesis of a 2'-O-[2-(methylamino)-2-oxoethyl] modified phosphorothioate antisense oligonucleotide (NMA PS ASO), we observed elevated levels of n minus NMA 5-methylcytosine (n-NMA <sup>Me</sup>C), where n is the full-length product (FLP). This impurity, which results from the deletion of any of the five NMA <sup>Me</sup>C residues in the oligonucleotide sequence, is the major contributor to the n-1 class of impurities. High-resolution mass spectrometry cannot differentiate positional isomers arising from specific nucleotide deletions, because they are isobaric. Here, we compare two orthogonal approaches for the accurate differentiation of five isomeric n-NMA <sup>Me</sup>C impurities in a NMA PS ASO sample: (1) desulfurization to enhance chromatographic separation of the individual components of the composite n-NMA <sup>Me</sup>C impurity, thus enabling straightforward quantitation via LCMS, and (2) direct fragmentation of n-NMA <sup>Me</sup>C impurities to calculate the content of individual standards using their distinctive MS/MS fragments. Our strategies established the feasibility of resolving up to five isomeric n-1 impurities and allowed us to mitigate the risk of their formation during synthesis. The study results revealed that low coupling efficiency occurred at the NMA <sup>Me</sup>C nucleotides toward the 5' end of the sequence, which provided valuable insights into the sequence-specific challenges associated with synthesis efficiency and guided us to implement more effective n-1 control measures during the oligonucleotide synthetic process.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641368","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
Charge Detection Mass Spectrometry Reveals Norovirus GII.4 Virus-like Particles Failure to Complete. 电荷检测质谱法揭示诺如病毒ii .4病毒样颗粒无法完成
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-15 DOI: 10.1021/jasms.5c00095
Lohra M Miller, Benjamin E Draper, Martin F Jarrold
{"title":"Charge Detection Mass Spectrometry Reveals Norovirus GII.4 Virus-like Particles Failure to Complete.","authors":"Lohra M Miller, Benjamin E Draper, Martin F Jarrold","doi":"10.1021/jasms.5c00095","DOIUrl":"https://doi.org/10.1021/jasms.5c00095","url":null,"abstract":"<p><p>Virus-like particles (VLPs) are assembled from many identical copies of the virus capsid protein (CP) but lack the genetic material needed for replication. Norovirus is the leading cause of gastroenteritis and norovirus VLPs are vaccine candidates. While the native virus has a <i>T</i> = 3 icosahedral capsid (with 180 CPs), two other structures have been detected for the GII.4 strain VLPs, a <i>T</i> = 4 capsid with 240 CPs and a <i>T</i> = 1 capsid with 60 CPs. Here, charge detection mass spectrometry (CD-MS) was used to measure accurate masses for norovirus GII.4 VLPs. In CD-MS, the masses of individual ions are determined from simultaneous measurement of each ion's <i>m</i>/<i>z</i> ratio and charge. The CD-MS measurements were performed using an electrostatic linear ion trap (ELIT-CD-MS) which allows accurate and precise charge determination for each ion. This in turn enables high resolution and reproducible mass measurements for ions into the gigadalton regime. Peaks corresponding to all three constructs (<i>T</i> = 1, <i>T</i> = 3, and <i>T</i> = 4) were observed in the CD-MS mass distributions for norovirus GII.4 VLPs. However, the peaks were often at a slightly lower mass than expected for the complete icosahedral capsids, suggesting that the icosahedra had missing subunits, i.e., they had failed to complete. Incomplete capsids are expected to be labile and over time the relative abundances of the three particles change dramatically. Structural tools such as cryo-electron microscopy cannot be used to determine whether VLPs are complete because of averaging inherent in the methods obscures missing subunits. This information can only be accessed by accurate mass measurements made using ELIT-CD-MS.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641367","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
Photocleavable Mass-Tagged Oligonucleotide Probes for Multiplexed and Multiomic Tissue Imaging of Targeted Transcripts. 用于靶向转录物多重和多组组织成像的光可切割质量标记寡核苷酸探针。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-11 DOI: 10.1021/jasms.5c00057
Jonathan M Bell, Gargey Yagnik, Leonardo G Dettori, Philip Carvalho, Zhi Wan, Kenneth J Rothschild, Mark J Lim
{"title":"Photocleavable Mass-Tagged Oligonucleotide Probes for Multiplexed and Multiomic Tissue Imaging of Targeted Transcripts.","authors":"Jonathan M Bell, Gargey Yagnik, Leonardo G Dettori, Philip Carvalho, Zhi Wan, Kenneth J Rothschild, Mark J Lim","doi":"10.1021/jasms.5c00057","DOIUrl":"https://doi.org/10.1021/jasms.5c00057","url":null,"abstract":"<p><p>Many fluorescence-based <i>in situ</i> hybridization (FISH) methods have been developed to spatially resolve DNA (genes) and RNA (transcripts) in tissues. Signal amplification is achieved in a variety of ways, including branched DNA (bDNA) methods that create multiple fluorescent probe binding sites on the target nucleic acid. To avoid spectral overlap, high levels of multiplexing are achieved by extensive cycling, using a few nonoverlapping fluorophores per cycle. However, these methods can be slow, cause accumulating tissue damage, and are negatively impacted by autofluorescence. In addition, FISH-based methods alone do not provide a comprehensive multiomic picture of the complex biological contributions from the different molecular species in a tissue, including metabolites, nucleic acids, proteins, and xenobiotics. We report the development of novel photocleavable mass-tagged oligonucleotide probes generated by copper-free Click chemistry for use with amplified and multiplexed MALDI mass spectrometric imaging-based <i>in situ</i> hybridization (MALDI-ISH). These probes were successfully substituted for fluorescent detector probes using RNAscope but required no cycling. We also demonstrate a fully mass spectrometric workflow that enables multiomic imaging of label-free metabolites (lipids) and targeted transcripts from a single Alzheimer's mouse brain tissue section. Furthermore, we demonstrate a triomic workflow where, in addition to label-free lipids, adding MALDI-ISH combined with MALDI-immunohistochemistry (MALDI-IHC) enables imaging of targeted transcripts and proteins on the same tissue section. K-means cluster analysis of multiomic biomarkers reveals spatial correlations of these various molecular species with Alzheimer's plaques.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144606979","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
Assessment of Variable Traveling Wave Profiles for Small-Molecule Applications in Ion Mobility Spectrometry-Mass Spectrometry (IMS-MS). 离子迁移谱-质谱(IMS-MS)中小分子应用的可变行波谱评估。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-10 DOI: 10.1021/jasms.5c00140
James N Dodds, Amie M Solosky, Sadie M Disselkoen, Kara M Joseph, Erin S Baker
{"title":"Assessment of Variable Traveling Wave Profiles for Small-Molecule Applications in Ion Mobility Spectrometry-Mass Spectrometry (IMS-MS).","authors":"James N Dodds, Amie M Solosky, Sadie M Disselkoen, Kara M Joseph, Erin S Baker","doi":"10.1021/jasms.5c00140","DOIUrl":"https://doi.org/10.1021/jasms.5c00140","url":null,"abstract":"<p><p>The MOBILion MOBIE system is a relatively new platform offering high ion mobility spectrometry (IMS) resolving power and resolution. While these advancements present encouraging opportunities for isomer separations and improved molecular annotation, previous studies have noted that collision cross section (CCS) values collected on the MOBIE and other traveling wave (TW) systems possess bias in calculated CCS values that limits the functionality of translating CCS libraries across multiple IMS platforms. Though these challenges persist, MOBILion recently released a software update (EyeOn v.2.3) that provides the capability of utilizing variable traveling wave profiles, which modulate the applied TW amplitude and frequency over the duration of each IMS scan to provide optimal transmission, IMS resolution, and scan speed. In this work, 5 variable TW profiles are assessed alongside a legacy \"static\" method for application toward future small-molecule workflows, tested herein with 3 model systems: per- and polyfluoroalkyl substances (PFAS), bile acids, and oxylipins. Using 3 primary evaluation metrics, including (1) ion transmission, (2) IMS resolution of isomeric species, and (3) relative ease of CCS conversion and mobility filtering, the collective results illustrate that the \"Full\" TW profile possesses many advantages when analyzing small molecules for nontargeted applications. Although the bias in TW-based CCS measurements vs previous DTIMS values remains, utilizing CCS values obtained with a consistent variable TW profile enables a linear calibration procedure, which facilitates routine mobility filtering of IMS-MS data by CCS and represents a needed improvement for streamlining both data acquisition and subsequent analysis.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144606978","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
Faces of Mass Spectrometry/Jack Cahill. 质谱分析/杰克·卡希尔。
IF 3.1 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-10 DOI: 10.1021/jasms.5c00210
Anne Brenner, J D Brookbank
{"title":"Faces of Mass Spectrometry/Jack Cahill.","authors":"Anne Brenner, J D Brookbank","doi":"10.1021/jasms.5c00210","DOIUrl":"https://doi.org/10.1021/jasms.5c00210","url":null,"abstract":"","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144599060","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
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