ArticleAnalytical chemistry2018
Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry.
Article in Analytical chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 53 papers.
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Who cites it
53 citing papers in PubMed.
- Steroid Fingerprinting with Cryogenic Gas-Phase Infrared Spectroscopy.ACS measurement science au · 2026Article
- Insights into complementary exposomic targeted analysis and suspect screening approaches: a case study examining human serum for chemicals with LC-IMS-MS.Environmental science. Advances · 2026Article
- Structural determination of natural products at speeds and scale of high-throughput screening.Natural product reports · 2026Review
- How to Use Quantum Chemistry for Analyzing Mass Spectrometry Data.Mass spectrometry (Tokyo, Japan) · 2026Review
- Assessment of Variable Traveling Wave Profiles for Small-Molecule Applications in Ion Mobility Spectrometry-Mass Spectrometry (IMS-MS).Journal of the American Society for Mass Spectrometry · 2025Article
- Ultra-high throughput mass spectrometry with ultra high-speed separations: differential mobility spectrometry-acoustic ejection mass spectrometry (DAEMS).Bioanalysis · 2025Article
- Increasing Oligonucleotide Sequencing Information and Throughput with Ion Mobility Spectrometry-Mass Spectrometry.Journal of the American Society for Mass Spectrometry · 2025Article
- Evaluating Ion Mobility Data Acquisition, Calibration, and Processing for Small Molecules: A Cross-Platform Assessment of Drift Tube and Traveling Wave Methodologies.Journal of the American Society for Mass Spectrometry · 2025Article
- Ammonia sets limit to life and alters physiology independently of pH in Halomonas meridiana.Scientific reports · 2025Article
- Denoising Search doubles the number of metabolite and exposome annotations in human plasma using an Orbitrap Astral mass spectrometer.Nature methods · 2025Article
- Bromine-Based Derivatization of Carboxyl-Containing Metabolites for Liquid Chromatography-Trapped Ion Mobility Spectrometry-Mass Spectrometry.Journal of the American Society for Mass Spectrometry · 2025Article
- In Silico Characterization of Glycan Ions from IM-MS Collision Cross Section.Journal of the American Society for Mass Spectrometry · 2025Article
- Growth, physiology, and metabolism ofFrontiers in microbiology · 2025Article
- Eliminating the Deadwood: A Machine Learning Model for CCS Knowledge-Based Conformational Focusing for Lipids.Journal of chemical information and modeling · 2024Article
- High-resolution ion mobility based on traveling wave structures for lossless ion manipulation resolves hidden lipid features.Analytical and bioanalytical chemistry · 2024Article
- Article
- Application of Ion Mobility Spectrometry and the Derived Collision Cross Section in the Analysis of Environmental Organic Micropollutants.Environmental science & technology · 2023Review
- Collision cross section measurement and prediction methods in omics.Journal of mass spectrometry : JMS · 2023Review
- Utilization of LC-MS/MS and Drift Tube Ion Mobility for Characterizing Intact Oxidized Arachidonate-Containing Glycerophosphatidylethanolamine.Journal of the American Society for Mass Spectrometry · 2023Article
- Using Hadamard Transform Multiplexed IR Spectroscopy Together with a Segmented Ion Trap for the Identification of Mobility-Selected Isomers.Analytical chemistry · 2023Article
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
In this work, we established a collision cross section (CCS) library of primary metabolites based on analytical standards in the Mass Spectrometry Metabolite Library of Standards (MSMLS) using a commercially available ion mobility-mass spectrometer (IM-MS). From the 554 unique compounds in the MSMLS plate library, we obtained a total of 1246 CCS measurements over a wide range of biochemical classes and adduct types. Resulting data analysis demonstrated that the curated CCS library provides broad molecular coverage of metabolic pathways and highlights intrinsic mass-mobility relationships for specific metabolite superclasses. The separation and characterization of isomeric metabolites were assessed, and all molecular species contained within the plate library, including isomers, were critically evaluated to determine the analytical separation efficiency in both the mass ( m/ z) and mobility (CCS/ΔCCS) dimension required for untargeted metabolomic analyses. To further demonstrate the analytical utility of CCS as an additional molecular descriptor, a well-characterized biological sample of human plasma serum (NIST SRM 1950) was examined by LC-IM-MS and used to provide a detailed isomeric analysis of carbohydrate constituents by ion mobility.
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Registered trials
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