ArticleCommunications chemistry2020
Untargeted high-resolution paired mass distance data mining for retrieving general chemical relationships.
Article in Communications chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 11 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
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
11 citing papers in PubMed.
- Ammonification Process Is Limited by Transformation of Medium Molecular Weight Nitrogenous Organics but Not Hydrolysis of Proteins.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- From Target-Nontarget to Nontarget Screening: A Review on Screening Methods for Organic Pollutants Based on High-Resolution Mass Spectrometry.Environment & health (Washington, D.C.) · 2026Review
- Molecular Reactivity in Maternal Pregnancy Blood and Neonatal Dried Blood Spots Is Associated with the Risk of Pediatric Acute Lymphoblastic Leukemia.Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology · 2025Article
- Active Molecular Network Discovery Links Lifestyle Variables to Breast Cancer in the Long Island Breast Cancer Study Project.Environment & health (Washington, D.C.) · 2024Article
- Machine learning-enhanced molecular network reveals global exposure to hundreds of unknown PFAS.Science advances · 2024Article
- AI/ML-driven advances in untargeted metabolomics and exposomics for biomedical applications.Cell reports. Physical science · 2022Article
- Molecular Gatekeeper Discovery: Workflow for Linking Multiple Exposure Biomarkers to Metabolomics.Environmental science & technology · 2022Article
- Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 features.Journal of cheminformatics · 2022Article
- Review
- Strategies for structure elucidation of small molecules based on LC-MS/MS data from complex biological samples.Computational and structural biotechnology journal · 2022Review
- Metabolite discovery through global annotation of untargeted metabolomics data.Nature methods · 2021Article
Corrections and comments
- Erratum issued
Authors and funding
2 authors.
Funding
Abstract
Untargeted metabolomics analysis captures chemical reactions among small molecules. Common mass spectrometry-based metabolomics workflows first identify the small molecules significantly associated with the outcome of interest, then begin exploring their biochemical relationships to understand biological fate or impact. We suggest an alternative by which general chemical relationships including abiotic reactions can be directly retrieved through untargeted high-resolution paired mass distance (PMD) analysis without a priori knowledge of the identities of participating compounds. PMDs calculated from the mass spectrometry data are linked to chemical reactions obtained via data mining of small molecule and reaction databases, i.e. 'PMD-based reactomics'. We demonstrate applications of PMD-based reactomics including PMD network analysis, source appointment of unknown compounds, and biomarker reaction discovery as complements to compound discovery analyses used in traditional untargeted workflows. An R implementation of reactomics analysis and the reaction/PMD databases is available as the pmd package.
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.