ArticleAnalytical chemistry2014
2D NMR barcoding and differential analysis of complex mixtures for chemical identification: the Actaea triterpenes.
Article in Analytical chemistry, 2014. 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, 33 citations in OpenAlex.
- Diterpenoids from the genus Croton and their biological activities.Archives of pharmacal research · 2025Review
- Biochemometric 2D NMR-Based Heterocovariance Analysis: A Targeted Approach for Identifying Bioactive Compounds in Complex Mixtures.Analytical chemistry · 2025Article
- Exploring the Significance, Extraction, and Characterization of Plant-Derived Secondary Metabolites in Complex Mixtures.Metabolites · 2024Article
- Review
- Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches.Natural product reports · 2021Review
- Classification of Flavonoid Metabolomes via Data Mining and Quantification of Hydroxyl NMR Signals.Analytical chemistry · 2020Article
- Article
- Article
- Metabolite Measurement: Pitfalls to Avoid and Practices to Follow.Annual review of biochemistry · 2017Review
- Knowns and unknowns in metabolomics identified by multidimensional NMR and hybrid MS/NMR methods.Current opinion in biotechnology · 2017Review
- Comprehensive Metabolite Identification Strategy Using Multiple Two-Dimensional NMR Spectra of a Complex Mixture Implemented in the COLMARm Web Server.Analytical chemistry · 2016Article
- Cycloartane Triterpenes from the Aerial Parts of Actaea racemosa.Journal of natural products · 2016Article
- Review
- Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa).Planta medica · 2016Article
- Essential parameters for structural analysis and dereplication by (1)H NMR spectroscopy.Journal of natural products · 2014Article
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Authors and funding
7 authors at 2 institutions in 2 countries.
Funding
Abstract
The interpretation of NMR spectroscopic information for structure elucidation involves decoding of complex resonance patterns that contain valuable molecular information (δ and J), which is not readily accessible otherwise. We introduce a new concept of 2D-NMR barcoding that uses clusters of fingerprint signals and their spatial relationships in the δ-δ coordinate space to facilitate the chemical identification of complex mixtures. Similar to widely used general barcoding technology, the structural information of individual compounds is encoded as a specifics pattern of their C,H correlation signals. Software-based recognition of these patterns enables the structural identification of the compounds and their discrimination in mixtures. Using the triterpenes from various Actaea (syn. Cimicifuga) species as a test case, heteronuclear multiple-bond correlation (HMBC) barcodes were generated on the basis of their structural subtypes from a statistical investigation of their δH and δC data in the literature. These reference barcodes allowed in silico identification of known triterpenes in enriched fractions obtained from an extract of A. racemosa (black cohosh). After dereplication, a differential analysis of heteronuclear single-quantum correlation (HSQC) spectra even allowed for the discovery of a new triterpene. The 2D barcoding concept has potential application in a natural product discovery project, allowing for the rapid dereplication of known compounds and as a tool in the search for structural novelty within compound classes with established barcodes.
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