ArticleChemical science2019
Collision cross section compendium to annotate and predict multi-omic compound identities.
Article in Chemical science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 136 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
136 citing papers in PubMed.
- Evaluation of TIMS-derived peptide mobility measurements: calibration strategy and MS1/MS2 discrepancies.Analytical and bioanalytical chemistry · 2026Article
- TIMSImaging: an open and interoperable workflow for trapped ion mobility mass spectrometry imaging data processing and visualization.Bioinformatics (Oxford, England) · 2026Article
- Mood Altering Waters: Multidimensional Profiling and Chiral Characterization of Antidepressants in Effluent-Impacted Waterways.Environmental science & technology · 2026Article
- A Polysorbate Structural Atlas Curated from Drift Tube Ion Mobility-Mass Spectrometry Measurements.Analytical chemistry · 2026Article
- Detection of opioid anesthetic compounds via ammonia-doped ion mobility spectrometry.Analytical and bioanalytical chemistry · 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
- Mass Spectrometry-Based Spatial Imaging of the Cochlea.Journal of the American Society for Mass Spectrometry · 2026Article
- Structure Elucidation, Biosynthesis and Biological Evaluation of Neosorangicin A, a Member of the Sorangicin Family.Journal of natural products · 2026Article
- Review
- Data Fusion Combining High-Resolution Mass Spectrometry andMolecules (Basel, Switzerland) · 2026Article
- The data substrate of exposome intelligence: an interoperability profile for untargeted metabolomics.Frontiers in artificial intelligence · 2026Article
- Metabolomics Analysis of Trypanosomes Using Ion Mobility-Enhanced Mass Spectrometry.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Metabolomic and lipidomic atlas of human hair across its length.Communications biology · 2025Article
- 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
- Selective regulation and cellular metabolism by the lactate transporter MCT4 in GBM.Medical oncology (Northwood, London, England) · 2025Article
- Mapping Royal Jelly's Bioactive Profile by Liquid Chromatography Coupled to Trapped Ion Mobility Spectrometry and High-Resolution Mass Spectrometry.Journal of agricultural and food chemistry · 2025Article
- Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry.Environmental science & technology · 2025Article
- MALDI-IM-MS Imaging of Brain Sterols and Lipids in a Mouse Model of Smith-Lemli-Opitz Syndrome.bioRxiv : the preprint server for biology · 2025Article
- Rapid Annotation Strategy forJournal of the American Society for Mass Spectrometry · 2025Article
76 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors.
Funding
Abstract
Ion mobility mass spectrometry (IM-MS) expands the analyte coverage of existing multi-omic workflows by providing an additional separation dimension as well as a parameter for characterization and identification of molecules - the collision cross section (CCS). This work presents a large, Unified CCS compendium of >3800 experimentally acquired CCS values obtained from traceable molecular standards and measured with drift tube ion mobility-mass spectrometers. An interactive visualization of this compendium along with data analytic tools have been made openly accessible. Represented in the compendium are 14 structurally-based chemical super classes, consisting of a total of 80 classes and 157 subclasses. Using this large data set, regression fitting and predictive statistics have been performed to describe mass-CCS correlations specific to each chemical ontology. These structural trends provide a rapid and effective filtering method in the traditional untargeted workflow for identification of unknown biochemical species. The utility of the approach is illustrated by an application to metabolites in human serum, quantified trends of which were used to assess the probability of an unknown compound belonging to a given class. CCS-based filtering narrowed the chemical search space by 60% while increasing the confidence in the remaining isomeric identifications from a single class, thus demonstrating the value of integrating predictive analyses into untargeted experiments to assist in identification workflows. The predictive abilities of this compendium will improve in specificity and expand to more chemical classes as additional data from the IM-MS community is contributed. Instructions for data submission to the compendium and criteria for inclusion are provided.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.