Deciphering complex metabolite mixtures by unsupervised and supervised substructure discovery and semi-automated annotation from MS/MS spectra
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Summary
This work describes how additional strategies, taking advantage of combinatorial in-silico matching of experimental mass features to substructures of candidate molecules, can facilitate semi-automated annotation of substructURES, and shows how this approach accelerates the Mass2Motif annotation process and therefore broadens the chemical space spanned by characterized motifs.
- Type
- article
- Published
- 2018-12-09
- Cited by
- 51
- References
- 40
- Access
- Open access
- OpenAlex
- https://openalex.org/W2905116739
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:104354134
Keywords
Substructure, Annotation, Metabolite, Computer science, Computational biology
References
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Cited by
- MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools
- Stable Isotope–Assisted Plant Metabolomics: Combination of Global and Tracer-Based Labeling for Enhanced Untargeted Profiling and Compound Annotation
- Chemical profiling of herbarium samples of solanum (Solanaceae) using mass spectrometry
- Machine Learning Applications for Mass Spectrometry-Based Metabolomics
- Microbial natural product databases: Moving forward in the multi-omics era
- Metabolic Signatures of the Exposome—Quantifying the Impact of Exposure to Environmental Chemicals on Human Health
- Review: Metabolomics as a prediction tool for plants performance under environmental stress.
- Mass spectrometry based untargeted metabolomics for plant systems biology.
- A pilot study for fragment identification using 2D NMR and deep learning
- Untargeted In Silico Compound Classification—A Novel Metabolomics Method to Assess the Chemodiversity in Bryophytes
- Three-Dimensional Molecular Cartography of the Caribbean Reef-Building Coral Orbicella faveolata
- Current and future deep learning algorithms for MS/MS-based small molecule structure elucidation.
- A multi omics approach unravels metagenomic and metabolic alterations of a probiotic in rainbow trout (Oncorhynchus mykiss)
- Mass difference matching crystallizes hidden molecular structures of dissolved organic matter from ultrahigh-resolution tandem mass spectra
- Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches
- Metabolomics-Guided Elucidation of Plant Abiotic Stress Responses in the 4IR Era: An Overview
- Comprehensive Large-Scale Integrative Analysis of Omics Data To Accelerate Specialized Metabolite Discovery
- Metabolomics and complementary techniques to investigate the plant phytochemical cosmos.
- Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking
- Metabolomics and Genomics in Natural Products Research: Complementary Tools for Targeting New Chemical Entities
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