ArticleAnalytical chemistry2020
Enhanced in-Source Fragmentation Annotation Enables Novel Data Independent Acquisition and Autonomous METLIN Molecular Identification.
Article in Analytical chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed, 62 citations in OpenAlex.
- LC-MS/MS Strategy Using Substructure Searching for the Annotation of Cyanopeptide Classes: Implications for New Compound Discovery and Environmental Monitoring.Environmental science & technology · 2026Article
- IMFrag: A Tool to Recognize In-Source Fragmentation in Ion Mobility-Enabled Data-Independent Acquisition Workflows.Analytical chemistry · 2026Article
- Activity-guided substructure prioritization accelerates discovery of gut microbiota-derived immune-regulating metabolites.Nature communications · 2026Article
- Expanding CyanoHAB Monitoring: New Micropeptins and Generalizable MS/MS Workflows for the Annotation of Cyanopeptide Classes.bioRxiv : the preprint server for biology · 2026Article
- Review
- From Mechanochemically Driven Complexation and Multimodal Characterization to Stability and Toxicological Insight: A Study of Cinnarizine-β-Cyclodextrins Complexes.Pharmaceutics · 2025Article
- The Dark Metabolome/Lipidome and In-Source Fragmentation.Analytical science advances · 2025Article
- Comprehensive profiling of folates across polyglutamylation and one-carbon states.Metabolomics : Official journal of the Metabolomic Society · 2025Article
- Structural annotation of full-scan MS data: A unified solution for LC-MS and MS imaging analyses.bioRxiv : the preprint server for biology · 2025Article
- CE-MS-Based Clinical Metabolomics of Human Plasma.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Unravel the in-Source Fragmentation Patterns of Per- and Polyfluoroalkyl Substances during Analysis by LC-ESI-HRMS.Environmental science & technology · 2024Article
- Identification of Bioactive Substances Derived from the Probiotic-Induced Bioconversion ofMicroorganisms · 2024Article
- High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage.Environmental science & technology · 2024Review
- Optimizing MS-Based Multi-Omics: Comparative Analysis of Protein, Metabolite, and Lipid Extraction Techniques.Metabolites · 2024Article
- All-in-One Pseudo-MSJournal of the American Society for Mass Spectrometry · 2023Article
- rMSIfragment: improving MALDI-MSI lipidomics through automated in-source fragment annotation.Journal of cheminformatics · 2023Article
- IDSL.CSA: Composite Spectra Analysis for Chemical Annotation of Untargeted Metabolomics Datasets.Analytical chemistry · 2023Article
- IDSL.CSA: Composite Spectra Analysis for Chemical Annotation of Untargeted Metabolomics Datasets.bioRxiv : the preprint server for biology · 2023Article
- Quantitative multiple fragment monitoring with enhanced in-source fragmentation/annotation mass spectrometry.Nature protocols · 2023Review
- Systematic analysis of in-source modifications of primary metabolites during flow-injection time-of-flight mass spectrometry.Analytical biochemistry · 2023Article
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 2 countries.
Funding
Abstract
Electrospray ionization (ESI) in-source fragmentation (ISF) has traditionally been minimized to promote precursor molecular ion formation, and therefore its value in molecular identification is underappreciated. In-source annotation algorithms have been shown to increase confidence in putative identifications by using ubiquitous in-source fragments. However, these in-source annotation algorithms are limited by ESI sources that are generally designed to minimize ISF. In this study, enhanced in-source fragmentation annotation (eISA) was created by tuning the ISF conditions to generate in-source fragmentation patterns comparable with higher energy fragments generated at higher collision energies as deposited in the METLIN MS/MS library, without compromising the intensity of precursor ions (median loss ≤10% in both positive and negative ionization modes). The analysis of 50 molecules was used to validate the approach in comparison to MS/MS spectra produced via data dependent acquisition (DDA) and data independent acquisition (DIA) mode with quadrupole time-of-flight mass spectrometry (QTOF-MS). Enhanced ISF as compared to QTOF DDA enabled higher peak intensities for the precursor ions (median: 18 times in negative mode and 210 times in positive mode), with the eISA fragmentation patterns consistent with METLIN for over 90% of the molecules with respect to fragment relative intensity and
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Registered trials
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