Network Flow Methods for NMR-Based Compound Identification.
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| Main Authors: | , , , |
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| Format: | Artículo científico |
| Language: | en |
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Analytical chemistry
2025
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| _version_ | 1868266239809290240 |
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| author | Lücken, Leonhard Mitschke, Nico Dittmar, Thorsten Blasius, Bernd |
| author_facet | Lücken, Leonhard Mitschke, Nico Dittmar, Thorsten Blasius, Bernd Lücken, Leonhard Mitschke, Nico Dittmar, Thorsten Blasius, Bernd |
| collection | PubMed - marine biology |
| contents | Network Flow Methods for NMR-Based Compound Identification. Lücken, Leonhard Mitschke, Nico Dittmar, Thorsten Blasius, Bernd In this work, we introduce a novel method for compound identification in mixtures based on nuclear magnetic resonance spectra. Contrary to many other methods, our approach can be used without peak-picking the mixture spectrum and simultaneously optimizes the fit of all individual compound spectra in a given library. At the core of the method, a minimum cost flow problem is solved on a network consisting of nodes that represent spectral peaks of the library compounds and the mixture. We show that our approach can outperform other popular algorithms by applying it to a standard compound identification task for 2D H,C HSQC spectra of artificial mixtures and a natural sample using a library of 501 compounds. Moreover, our method retrieves individual compound concentrations with at least semiquantitative accuracy for artificial mixtures with up to 34 compounds. A software implementation of the minimum cost flow method is available on GitHub (https://github.com/GeoMetabolomics-ICBM/mcfNMR). |
| format | Artículo científico |
| id | pubmed_39998390 |
| institution | PubMed |
| language | en |
| publishDate | 2025 |
| publisher | Analytical chemistry |
| record_format | pubmed |
| spellingShingle | Network Flow Methods for NMR-Based Compound Identification. Lücken, Leonhard Mitschke, Nico Dittmar, Thorsten Blasius, Bernd Network Flow Methods for NMR-Based Compound Identification. Lücken, Leonhard Mitschke, Nico Dittmar, Thorsten Blasius, Bernd In this work, we introduce a novel method for compound identification in mixtures based on nuclear magnetic resonance spectra. Contrary to many other methods, our approach can be used without peak-picking the mixture spectrum and simultaneously optimizes the fit of all individual compound spectra in a given library. At the core of the method, a minimum cost flow problem is solved on a network consisting of nodes that represent spectral peaks of the library compounds and the mixture. We show that our approach can outperform other popular algorithms by applying it to a standard compound identification task for 2D H,C HSQC spectra of artificial mixtures and a natural sample using a library of 501 compounds. Moreover, our method retrieves individual compound concentrations with at least semiquantitative accuracy for artificial mixtures with up to 34 compounds. A software implementation of the minimum cost flow method is available on GitHub (https://github.com/GeoMetabolomics-ICBM/mcfNMR). |
| title | Network Flow Methods for NMR-Based Compound Identification. |
| url | https://pubmed.ncbi.nlm.nih.gov/39998390/ |