ArticleJournal of proteome research2017
Accurate Identification of Unknown and Known Metabolic Mixture Components by Combining 3D NMR with Fourier Transform Ion Cyclotron Resonance Tandem Mass Spectrometry.
Article in Journal of proteome research, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
15 citing papers in PubMed.
- PMPIHGLL: predicting metabolite-protein interactions using dual hypergraph convolutional networks and large language models.Briefings in bioinformatics · 2026Article
- COLMARppm: A Web Server Tool for the Accurate and Rapid Prediction ofAnalytical chemistry · 2024Article
- Multiplatform untargeted metabolomics.Magnetic resonance in chemistry : MRC · 2023Review
- MPI-VGAE: protein-metabolite enzymatic reaction link learning by variational graph autoencoders.Briefings in bioinformatics · 2023Article
- Multi-Omics Strategies for Investigating the Microbiome in Toxicology Research.Toxicological sciences : an official journal of the Society of Toxicology · 2022Review
- Accurate and Efficient Determination of Unknown Metabolites in Metabolomics by NMR-Based Molecular Motif Identification.Analytical chemistry · 2019Article
- NMR and MS-based Stable Isotope-Resolved Metabolomics and Applications in Cancer Metabolism.Trends in analytical chemistry : TRAC · 2019Article
- Challenges in Identifying the Dark Molecules of Life.Annual review of analytical chemistry (Palo Alto, Calif.) · 2019Review
- Identification of Unknown Metabolomics Mixture Compounds by Combining NMR, MS, and Cheminformatics.Methods in enzymology · 2019Article
- Combining Mass Spectrometry and NMR Improves Metabolite Detection and Annotation.Journal of proteome research · 2018Article
- A tutorial in small molecule identification via electrospray ionization-mass spectrometry: The practical art of structural elucidation.Mass spectrometry reviews · 2018Review
- Non-Uniform and Absolute Minimal Sampling for High-Throughput Multidimensional NMR Applications.Chemistry (Weinheim an der Bergstrasse, Germany) · 2018Review
- Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods.High-throughput · 2018Review
- Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction.Metabolites · 2018Article
- NMR-based metabolomics: Where are we now and where are we going?Progress in nuclear magnetic resonance spectroscopyReview
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
Abstract
Metabolite identification in metabolomics samples is a key step that critically impacts downstream analysis. We recently introduced the SUMMIT NMR/mass spectrometry (MS) hybrid approach for the identification of the molecular structure of unknown metabolites based on the combination of NMR, MS, and combinatorial cheminformatics. Here, we demonstrate the feasibility of the approach for an untargeted analysis of both a model mixture and E. coli cell lysate based on 2D/3D NMR experiments in combination with Fourier transform ion cyclotron resonance MS and MS/MS data. For 19 of the 25 model metabolites, SUMMIT yielded complete structures that matched those in the mixture independent of database information. Of those, seven top-ranked structures matched those in the mixture, and four of those were further validated by positive ion MS/MS. For five metabolites, not part of the 19 metabolites, correct molecular structural motifs could be identified. For E. coli, SUMMIT MS/NMR identified 20 previously known metabolites with three or more
Indexed as
Identifiers
What OpenQuestion holds
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.