ArticleJournal of cheminformatics2023
MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry.
Article in Journal of cheminformatics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 34 citations in OpenAlex.
- Mass Spectrometry-Based Chromatographic and Computational Workflows for Biomarker and Therapeutic Target Discovery: A Comprehensive Review.Biomedical chromatography : BMC · 2026Review
- Combating Antibacterial Resistance: The Integrative Role of Artificial Intelligence in Bio-Based Product Development.Antibiotics (Basel, Switzerland) · 2026Review
- Potassium-regulated sucrose and trehalose-6-phosphate metabolism underpins root adaptation to drought in sweet potato (Ipomoea batatas (L.) Lam): an integrated transcriptomic and metabolomic study.BMC plant biology · 2026Article
- Tracking the Metabolites of Health and Disease Using Artificial Intelligence.Diseases (Basel, Switzerland) · 2026Review
- STRIKER: a spectral metadata repairing tool for expanding the comprehensiveness of spectral libraries.Journal of cheminformatics · 2026Article
- Machine Learning for Enhanced Identification Probability in RPLC/HRMS Nontargeted Workflows.Analytical chemistry · 2025Article
- Natural variation in root exudate composition in the genetically structured Arabidopsis thaliana in the Iberian Peninsula.The New phytologist · 2025Article
- Article
- Predicting blood-brain barrier permeability of molecules with a large language model and machine learning.Scientific reports · 2024Article
- Implementation of FAIR Practices in Computational Metabolomics Workflows-A Case Study.Metabolites · 2024Article
- Special Issue with Research Topics on "Recent Analysis and Applications of Mass Spectra on Biochemistry".International journal of molecular sciences · 2024Article
- Cheminformatics Microservice: unifying access to open cheminformatics toolkits.Journal of cheminformatics · 2023Article
- NanoLC-EI-MS: Perspectives in Biochemical Analysis.International journal of molecular sciences · 2023Review
- Untargeted metabolomics to expand the chemical space of the marine diatomFrontiers in microbiology · 2023Article
- Computation-aided studies related to the induction of specialized metabolite biosynthesis in microbial co-cultures: An introductory overview.Computational and structural biotechnology journal · 2023Review
Corrections and comments
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
Abstract
Mapping the chemical space of compounds to chemical structures remains a challenge in metabolomics. Despite the advancements in untargeted liquid chromatography-mass spectrometry (LC-MS) to achieve a high-throughput profile of metabolites from complex biological resources, only a small fraction of these metabolites can be annotated with confidence. Many novel computational methods and tools have been developed to enable chemical structure annotation to known and unknown compounds such as in silico generated spectra and molecular networking. Here, we present an automated and reproducible Metabolome Annotation Workflow (MAW) for untargeted metabolomics data to further facilitate and automate the complex annotation by combining tandem mass spectrometry (MS
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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.