ArticleMethods in enzymology2019
Identification of Unknown Metabolomics Mixture Compounds by Combining NMR, MS, and Cheminformatics.
Article in Methods in enzymology, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- NMR Studies on Protein-Ligand Interactions.International journal of molecular sciences · 2026Review
- Metabolomics and Human Health: Progress, Insights, Challenges and the Concept of a Healthy Metabolome.Biomolecules · 2026Review
- COLMAR1d2d: Synergistic Combination of 1D with 2D NMR for Enhanced High-Throughput Identification and Quantification of Metabolites in Complex Mixtures.Analytical chemistry · 2025Article
- ToF-SIMS evaluation of PEG-related mass peaks and applications in PEG detection in cosmetic products.Scientific reports · 2024Article
- Applications of chromatographic methods in metabolomics: A review.Journal of chromatography. B, Analytical technologies in the biomedical and life sciences · 2024Review
- Multiplatform untargeted metabolomics.Magnetic resonance in chemistry : MRC · 2023Review
- Practical Aspects of NMR-Based Metabolomics.Handbook of experimental pharmacology · 2023Article
- Advances in Microbial NMR Metabolomics.Advances in experimental medicine and biology · 2023Article
- Differential metabolism between biofilm and suspended Pseudomonas aeruginosa cultures in bovine synovial fluid by 2D NMR-based metabolomics.Scientific reports · 2022Article
- COLMARq: A Web Server for 2D NMR Peak Picking and Quantitative Comparative Analysis of Cohorts of Metabolomics Samples.Analytical chemistry · 2022Article
- Article
- Cadaverine Is a Switch in the Lysine Degradation Pathway inFrontiers in cellular and infection microbiology · 2022Article
- Quantitative NMR-Based Biomedical Metabolomics: Current Status and Applications.Molecules (Basel, Switzerland) · 2020Review
- Metabolomic Approaches to Study Chemical Exposure-Related Metabolism Alterations in Mammalian Cell Cultures.International journal of molecular sciences · 2020Review
- NMR-TS: de novo molecule identification from NMR spectra.Science and technology of advanced materials · 2020Article
- Lipidomic characteristics and clinical findings of epileptic patients treated with valproic acid.Journal of cellular and molecular medicine · 2019Article
Corrections and comments
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Authors and funding
6 authors.
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Abstract
Metabolomics aims at the comprehensive identification of metabolites in complex mixtures to characterize the state of a biological system and elucidate their roles in biochemical pathways. For many biological samples, a large number of spectral features observed by NMR spectroscopy and mass spectrometry (MS) belong to unknowns, i.e., these features do not belong to metabolites that have been previously identified, and their spectral information is not available in databases. By combining NMR, MS, and combinatorial cheminformatics, the analysis of unknowns can be pursued in complex mixtures requiring minimal purification. This chapter describes the SUMMIT MS/NMR approach covering sample preparation, NMR and MS data collection and processing, and the identification of likely unknowns with the use of cheminformatics tools and the prediction of NMR spectral properties.
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