Journal of Mass Spectrometry最新文献

{"title":"A Step-by-Step Protocol From METASPACE to Biological Interpretation","authors":"Abigail Moreno-Pedraza,&nbsp;Brittney Gorman,&nbsp;Marija Velickovic,&nbsp;Max Bentelspacher,&nbsp;Jaime Barros,&nbsp;Dusan Velickovic,&nbsp;Christopher R. Anderton","doi":"10.1002/jms.70072","DOIUrl":"10.1002/jms.70072","url":null,"abstract":"<p>Mass spectrometry imaging (MSI) represents an exceptional tool for exploring complex biological systems spatially at the molecular level. However, its multidimensional nature and large data outputs make it challenging to extract meaningful biological insights. Advancements such as the METASPACE platform allow researchers to efficiently process, annotate, and interpret MSI datasets by leveraging machine learning and a cloud-based infrastructure. In this tutorial, we present a detailed and user-friendly R-pipeline designed to help METASPACE users navigate untargeted metabolomic annotations and translate them into practical biological insights, particularly in complex systems. This approach has broad potential applications, including diagnostics, drug discovery, environmental, and ecological research. We envision this pipeline will be particularly useful for newcomers to MSI and encourage experienced users to customize and extend it to meet more advanced analytical needs.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 7","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.70072","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148218115","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":"Sheath-Liquid CE-MS Interface: A Robust Infusion Platform for Native IMS-MS Analysis of Protein Assemblies and Their Conformers","authors":"Kanchan Pathak,&nbsp;Delaynie Brinkman,&nbsp;Fabio P. Gomes","doi":"10.1002/jms.70075","DOIUrl":"10.1002/jms.70075","url":null,"abstract":"<p>Dynamic protein complexes are central to cellular function, but capturing their native architectures remains challenging. While native ion mobility spectrometry–mass spectrometry (IMS-MS) can characterize these assemblies, its broader adoption is limited by the need for robust and automated sample introduction platforms. Here, we integrate a sheath-liquid capillary electrophoresis interface with traveling-wave IMS-MS (<span>CE</span>-TWIMS-MS) to interrogate intact protein assemblies across a wide range of infusion flow rates. Using streptavidin as a benchmark, we show that native-like structures are preserved across infusion flows, in excellent agreement with previously reported TWIMS-MS measurements. The <span>CE</span>-TWIMS-MS platform provides precise fluidic control, enabling a tunable balance between sensitivity and spectral resolution. Low infusion flows enhance detection of low charge state populations, whereas intermediate flows maximize overall ion signal intensity. Flow-dependent effects influence ion transmission efficiency and peak definition rather than gas-phase conformations. Collectively, these results demonstrate that <span>CE</span>-TWIMS-MS provides a robust platform for native analysis, enabling reproducible and flow-tunable characterization of intact protein assemblies.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 7","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.70075","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148217365","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 Determination of 13 Insecticides and Acaricides in Human Blood Using Dispersive Liquid–Liquid Microextraction Coupled With DART-MS/MS","authors":"Yuan Zhou,&nbsp;Ke Hu,&nbsp;Xiaolong Hou,&nbsp;Chenyu Xue,&nbsp;Wenfang Zhang,&nbsp;Ying Zhang,&nbsp;Hua Liu","doi":"10.1002/jms.70070","DOIUrl":"10.1002/jms.70070","url":null,"abstract":"<div>\u0000 \u0000 <p>A high-throughput, solvent-minimized analytical method was developed by coupling dispersive liquid–liquid microextraction (DLLME) with direct analysis in real-time tandem mass spectrometry (DART-MS/MS) for the simultaneous quantification of multiple insecticides and acaricides in human blood. This method obviates the need for chromatographic separation, substantially reducing total analysis time. Extraction conditions were systematically optimized to achieve efficient enrichment of target analytes from complex biological matrices. The method exhibited good linearity across compound-specific calibration ranges (<i>R</i>² = 0.9912–0.9993) with limits of quantification as low as 0.1 ng/mL. Recoveries ranged from 78.2% to 110.7%, while matrix effects remained within ±25%. Both intraday and interday precisions met commonly accepted validation criteria (RSD &lt; 20%). Excellent agreement with HPLC-MS/MS results confirmed the method's analytical reliability. Although tested on a limited number of samples, the method demonstrated robust performance in two real-case blood samples and four spiked samples, highlighting its practical potential for the rapid screening and exposure assessment of insecticides and acaricides in time-sensitive forensic casework.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 7","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148218080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Decoding Biothreats With FT-ICR-MS: Metabotyping of Bacillus cereus Spores Through Untargeted Metabolomics","authors":"Maria Inês Romão,&nbsp;Inês Gomes,&nbsp;Wilson Antunes,&nbsp;Petr Novak,&nbsp;Marta Sousa Silva,&nbsp;Carlos Cordeiro","doi":"10.1002/jms.70073","DOIUrl":"10.1002/jms.70073","url":null,"abstract":"<p>Genome sequencing is the gold standard for microbial identification. However, it fails to distinguish closely related species with overlapping genetic features. This is the case of <i>Bacillus cereus</i> and <i>Bacillus cytotoxicus</i>, two members of the <i>B. cereus</i> group with distinct pathogenic profiles. While <i>B. cereus</i>, a well-known opportunistic pathogen involved in intestinal and extraintestinal infections, produces the tissue-destructive exoenzymes hemolysin BL (HBL), nonhemolytic enterotoxin (NHE), and cytotoxin K (CytK-2) as well as the plasmid-encoded emetic toxin cereulide, the thermotolerant species <i>B. cytotoxicus</i> is primarily characterized by producing cytotoxin K-1 (CytK-1), implicated in severe diarrheal outbreaks. Despite these differences, genomic data alone often fail to clearly differentiate the two species. Moreover, these bacteria primarily exist as highly resilient spores in environmental samples, further complicating their identification using traditional methods and hindering accurate classification and risk assessment. This distinction becomes particularly relevant in the context of biowarfare. The <i>B. cereus</i> group includes strains that possess genetic elements similar to <i>Bacillus anthracis</i>, the causative agent of anthrax, and some <i>B. cereus</i> strains can acquire virulence plasmids, making them capable of causing anthrax-like infections. Misidentification or delayed differentiation of these resilient bacteria at spore level is of severe consequences in the event of a biological attack or an accident, where rapid and accurate detection is critical for an effective and timely response. Here, we show that FT-ICR-MS–based untargeted metabolomics enables <i>B. cereus</i> and <i>B. cytotoxicus</i> discrimination, while providing critical insights into spore-specific metabolomic signatures, ultimately contributing to improved microbial forensics and bio-surveillance strategies.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 7","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.70073","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148211393","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":"Application of Sandpaper Spray Mass Spectrometry (SPS-MS) for the Recognition of Sweeteners in Candies and Gums.","authors":"Sarah Fernandes Coelho Viana, Adriana Nori de Macedo, Rodinei Augusti","doi":"10.1002/jms.70069","DOIUrl":"10.1002/jms.70069","url":null,"abstract":"<p><p>The detection of sweeteners in complex food matrices remains analytically challenging. The present study evaluates sandpaper spray mass spectrometry (SPS-MS) as a rapid, direct, no-sample-preparation screening approach for sugar-free candies and chewing gums. Analyses were performed in positive-ion mode using an ion trap mass spectrometer, with sweeteners (the polyol compounds mannitol and isomalt) detected as alkali-metal adducts. Distinct spectral profiles enabled clear, straightforward differentiation between sugar-free and sugar-containing candies and chewing gums. These results demonstrate that SPS-MS provides a simple and fast method for qualitative screening of sweeteners, supporting its applications in food quality control and compositional verification.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 6","pages":"e70069"},"PeriodicalIF":2.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148031626","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 Convolutional Neural Network and Transfer Learning Approach for Accelerated Quantitative Mass Spectrometry Imaging.","authors":"Russell R Kibbe, Emily C Hector, David C Muddiman","doi":"10.1002/jms.70067","DOIUrl":"10.1002/jms.70067","url":null,"abstract":"<p><p>This research presents a novel approach to accelerate quantitative mass spectrometry imaging (qMSI) measurements using convolutional neural networks (CNNs) with a transfer learning approach. Current methods are time consuming, require numerous specific steps that allow for the introduction of error, and involve meticulous data analysis. The concept is to build a machine learning model that can be used for future qMSI experiments thereby saving time and decreasing variability. In essence, this model is a CNN trained by transfer learning on a smaller dataset of ion images with a known concentration of analyte, which is then applied to future qMSI studies when quantifying the same molecule in the same tissue type. This enhances the speed with which this analysis can be completed and, in theory, decreases the variability seen with previous methods. In this work, we demonstrate that, by using previously collected MSI data and a transfer learning approach, our CNN model allows for the accurate concentration to be determined on new tissues.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 6","pages":"e70067"},"PeriodicalIF":2.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147987886","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 Combined Quantification of the 15 Human Bile Acids and Their Precursor 7α-Hydroxy-4-Cholesten-3-One in Human Serum: LC-MS/MS Method Development and Validation.","authors":"Zuweina Al-Hadidi, Sathish Pandian, Mohammed Al-Tobi, Fahad Al-Zadjali, Amani Al-Khaifi","doi":"10.1002/jms.70064","DOIUrl":"10.1002/jms.70064","url":null,"abstract":"<p><p>Bile acids (BAs) have been considered potential biomarkers for various metabolic diseases, which prompted the need for accurate and sensitive quantification methods. This study aimed to develop a sensitive, validated liquid chromatography-tandem mass spectrometry (LC-MS/MS) method for quantifying primary, secondary, free, and conjugated BAs, along with their precursor, 7α-hydroxy-4-cholesten-3-one (C4), in human serum. The analytical approach involved a rapid protein precipitation-based extraction technique in the presence of deuterated internal standards. Mass spectrometry detection employed electrospray ionization in negative and positive ion modes for BAs and C4, respectively. BA levels obtained by LC-MS/MS were validated by comparing them to total BAs measured by a sensitive enzymatic assay. The chromatographic cycle time for the method was 21 min per injection, employing multiple reaction monitoring. All BAs were separated with negligible carryover, matrix effect, and good recovery. Good linearity was observed in the concentration range of (0.0-10.0) μM for BAs and (0.0-0.4) μM for C4. The detection limit for BAs was between 0.0002 and 0.0138 μmol/L, and the sensitivity was 0.00156-0.0125 μmol/L. Acceptable precision results were obtained on intraday and interday analyses for BAs and C4. The LC-MS/MS quantification of total BAs closely matched levels from the colorimetric assay. This study presents a straightforward LC-MS/MS method for simultaneously quantifying BAs and their precursor, C4, in human serum. The low sample volume, rapid extraction, validated results, and detailed protocol make the established method reproducible and suitable for use.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 6","pages":"e70064"},"PeriodicalIF":2.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147930537","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":"Analysis of Melting Phenomena of the Alkali Halides: What Causes the Low Melting Points of the Lithium Halides?","authors":"Lona Zeneyedpour, Peter C Burgers","doi":"10.1002/jms.70065","DOIUrl":"10.1002/jms.70065","url":null,"abstract":"<p><p>The alkali halides, like other polar crystals, melt at high temperatures, but the melting points (T_m) of the lithium halides are conspicuously lower (by about 300 ± 70 K) than expected from reasonable comparisons with the other alkali halides. For LiCl, LiBr, and LiI, the relatively low T_m values have previously been explained by the facile conversion of the 6:6 coordinated crystal to 4:4 coordination in the liquid. Here we present a different perspective which also includes LiF. After collecting data for a number of bulk properties, it is found that two related properties in particular show a strong correlation with T_m, namely, their static dielectric constants (ɛ, as was proposed previously from diffusional force theory) and the transverse optical frequencies υ_TO (or ω_TO) of the lattice. More precisely, a strong correlation is found between T_m and μω² _TO (previously referred to as the combined force constant, μ is reduced mass of an ion pair). This follows from the observation that υ_TO for the lithium halides are significantly smaller than expected from comparative considerations (phonon softening). Related to these lower frequencies is the observation that the Lindemann parameter ρ (which is a measure of the vibrational amplitude) is very large (0.33) for the lithium halides, compared with the generally accepted value of 0.22 for a melt, which interestingly is close to the value (0.24 ± 0.02) obtained for the other halides. Thus, we argue that these large vibrational amplitudes cause the lithium halide molecules to \"shake\" themselves loose at lower-than-expected temperatures.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 6","pages":"e70065"},"PeriodicalIF":2.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13171234/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147930422","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":"Applying Distinct CDMS Strategies to Observe Nonclassical Virus Capsid Assembly","authors":"Lars Thiede,&nbsp;Anisha Haris,&nbsp;Tomislav Damjanović,&nbsp;Jocky C. K. Kung,&nbsp;Jürgen Müller-Guhl,&nbsp;Ronja Pogan,&nbsp;Jennifer Rothe,&nbsp;Wiebke Schultze,&nbsp;Sanne Ugelstad,&nbsp;David Eatough,&nbsp;Kevin Giles,&nbsp;Steve Preece,&nbsp;Keith Richardson,&nbsp;Jakub Ujma,&nbsp;Charlotte Uetrecht","doi":"10.1002/jms.70068","DOIUrl":"10.1002/jms.70068","url":null,"abstract":"<p>In conventional native mass spectrometry (MS), one faces severe limitations when challenged with heterogeneous, high-mass samples, commonly failing to resolve clear peak distributions, and thus mass determination. Charge detection MS (CDMS) has emerged as a premier method to analyze these samples by determining mass-to-charge ratio (<i>m</i>/<i>z</i>) and charge (<i>z</i>) simultaneously. Here, the two currently available commercialized CDMS systems, the Orbitrap-based Direct Mass Technology (DMT) and the electrostatic linear ion trap (ELIT)–based Xevo CDMS are applied to human norovirus capsids from two different strains, GI.1 Norwalk and GII.17 Kawasaki. The norovirus capsid is highly heterogeneous due to N-terminal processing on the repeating subunits that it is built from and commonly forms <i>T =</i> 3 and sometimes <i>T =</i> 4 particles. Both CDMS approaches were able to determine similar masses in both strains. GII.17 Kawasaki exhibits both <i>T =</i> 3 and <i>T =</i> 4 particles, though the Xevo CDMS measurements were closer to the theoretical mass than the DMT instrument. Interestingly, GII.17 Kawasaki also displayed nonclassical mass distributions with high abundance in-between <i>T =</i> 3 and <i>T =</i> 4, which was then confirmed by cryogenic electron microscopy (cryo-EM), demonstrating an oval capsid shape. GI.1 Norwalk displays a wide mass distribution in both instruments that exceeds the theoretical <i>T =</i> 3 mass by 8%–10%. Proteomics and native MS experiments suggest possible interactions with a protein from the expression system. This study demonstrates the capabilities of two distinct CDMS methodologies on two viral capsids and presents the first nonclassical capsid assembly in a GII.17 noroviral capsid.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.70068","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148042614","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":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148095142","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}