Evidence map›Paper›PMID 40715063›Full record

ArticleNature communications2025

Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling.

Giovanni Andrea Vitale, Shu-Ning Xia, Kai Dührkop, Mohammad Reza Zare Shahneh, Heike Brötz-Oesterhelt, Yvonne Mast, Corinna Brungs, Sebastian Böcker, Robin Schmid, Mingxun Wang and 2 more

Abstract read
In one paragraph

Article in Nature communications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

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.

2 · The registry

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.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

12 authors.

Giovanni Andrea Vitale *Department of Microbial Bioactive Compounds, Interfaculty Institute of Microbiology and Infection Medicine (IMIT), University of Tübingen, Tübingen, Germany.ORCID http://orcid.org/0000-0002-7143-6317
Shu-Ning Xia *Department of Microbial Bioactive Compounds, Interfaculty Institute of Microbiology and Infection Medicine (IMIT), University of Tübingen, Tübingen, Germany.ORCID http://orcid.org/0000-0001-8317-9488
Kai DührkopChair for Bioinformatics, Institute for Computer Science, Friedrich Schiller University Jena, Jena, Germany.ORCID http://orcid.org/0000-0002-9056-0540
Mohammad Reza Zare ShahnehDepartment of Computer Science, University of California Riverside, Riverside, CA, USA.ORCID http://orcid.org/0000-0002-5760-3190
Heike Brötz-OesterheltDepartment of Microbial Bioactive Compounds, Interfaculty Institute of Microbiology and Infection Medicine (IMIT), University of Tübingen, Tübingen, Germany.ORCID http://orcid.org/0000-0001-9364-1832
Yvonne MastDepartment Bioresources for Bioeconomy and Health Research, Leibniz Institute DSMZ - German Collection of Microorganisms and Cell Cultures, Braunschweig, Germany.ORCID http://orcid.org/0000-0003-3099-5777
Corinna BrungsInstitute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic.
Sebastian BöckerChair for Bioinformatics, Institute for Computer Science, Friedrich Schiller University Jena, Jena, Germany.ORCID http://orcid.org/0000-0002-9304-8091
Robin SchmidInstitute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic.ORCID http://orcid.org/0000-0003-0922-3887
Mingxun WangDepartment of Computer Science, University of California Riverside, Riverside, CA, USA.
Chambers C HughesDepartment of Microbial Bioactive Compounds, Interfaculty Institute of Microbiology and Infection Medicine (IMIT), University of Tübingen, Tübingen, Germany. chambers.hughes@uni-tuebingen.de.ORCID http://orcid.org/0000-0002-7000-6438
Daniel PetrasCluster of Excellence EXC 2124: Controlling Microbes to Fight Infection, University of Tübingen, Tübingen, Germany. functionalmetabolomics@gmail.com.ORCID http://orcid.org/0000-0002-6561-3022

Funding

Deutsche Forschungsgemeinschaft (German Research Foundation) TRR 261
6 · The paper itself

Abstract

Metabolite identification in non-targeted mass spectrometry-based metabolomics remains a major challenge due to limited spectral library coverage and difficulties in predicting metabolite fragmentation patterns. Here, we introduce Multiplexed Chemical Metabolomics (MCheM), which employs orthogonal post-column derivatization reactions integrated into a unified mass spectrometry data framework. MCheM generates orthogonal structural information that substantially improves metabolite annotation through in silico spectrum matching and open-modification searches, offering a powerful new toolbox for the structure elucidation of unknown metabolites at scale.

Indexed as

MetabolomeMetabolomicsTandem Mass Spectrometry

Identifiers

PMID40715063
PMCPMC12297239

What OpenQuestion holds

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Registered trials

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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.