Magnetstein: An Open-Source Tool for Quantitative NMR Mixture Analysis Robust to Low Resolution, Distorted Lineshapes, and Peak Shifts
1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak list...
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| Published in | Analytical chemistry (Washington) Vol. 96; no. 1; pp. 188 - 196 |
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| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Chemical Society
09.01.2024
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0003-2700 1520-6882 1520-6882 |
| DOI | 10.1021/acs.analchem.3c03594 |
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| Abstract | 1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak lists with libraries of individual components. This can fail if peaks are not sufficiently resolved or when peak positions differ between the library and the mixture. In this paper, we present Magnetstein, a quantification algorithm rooted in the optimal transport theory that makes it robust to unexpected frequency shifts and overlapping signals. Thanks to this, Magnetstein can quantitatively analyze difficult spectra with the estimation trueness an order of magnitude higher than that of commercial tools. Furthermore, the method is easier to use than other approaches, having only two parameters with default values applicable to a broad range of experiments and requiring little to no preprocessing of the spectra. |
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| AbstractList | H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak lists with libraries of individual components. This can fail if peaks are not sufficiently resolved or when peak positions differ between the library and the mixture. In this paper, we present Magnetstein, a quantification algorithm rooted in the optimal transport theory that makes it robust to unexpected frequency shifts and overlapping signals. Thanks to this, Magnetstein can quantitatively analyze difficult spectra with the estimation trueness an order of magnitude higher than that of commercial tools. Furthermore, the method is easier to use than other approaches, having only two parameters with default values applicable to a broad range of experiments and requiring little to no preprocessing of the spectra. 1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak lists with libraries of individual components. This can fail if peaks are not sufficiently resolved or when peak positions differ between the library and the mixture. In this paper, we present Magnetstein, a quantification algorithm rooted in the optimal transport theory that makes it robust to unexpected frequency shifts and overlapping signals. Thanks to this, Magnetstein can quantitatively analyze difficult spectra with the estimation trueness an order of magnitude higher than that of commercial tools. Furthermore, the method is easier to use than other approaches, having only two parameters with default values applicable to a broad range of experiments and requiring little to no preprocessing of the spectra. 1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak lists with libraries of individual components. This can fail if peaks are not sufficiently resolved or when peak positions differ between the library and the mixture. In this paper, we present Magnetstein, a quantification algorithm rooted in the optimal transport theory that makes it robust to unexpected frequency shifts and overlapping signals. Thanks to this, Magnetstein can quantitatively analyze difficult spectra with the estimation trueness an order of magnitude higher than that of commercial tools. Furthermore, the method is easier to use than other approaches, having only two parameters with default values applicable to a broad range of experiments and requiring little to no preprocessing of the spectra. ¹H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak lists with libraries of individual components. This can fail if peaks are not sufficiently resolved or when peak positions differ between the library and the mixture. In this paper, we present Magnetstein, a quantification algorithm rooted in the optimal transport theory that makes it robust to unexpected frequency shifts and overlapping signals. Thanks to this, Magnetstein can quantitatively analyze difficult spectra with the estimation trueness an order of magnitude higher than that of commercial tools. Furthermore, the method is easier to use than other approaches, having only two parameters with default values applicable to a broad range of experiments and requiring little to no preprocessing of the spectra. 1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak lists with libraries of individual components. This can fail if peaks are not sufficiently resolved or when peak positions differ between the library and the mixture. In this paper, we present Magnetstein, a quantification algorithm rooted in the optimal transport theory that makes it robust to unexpected frequency shifts and overlapping signals. Thanks to this, Magnetstein can quantitatively analyze difficult spectra with the estimation trueness an order of magnitude higher than that of commercial tools. Furthermore, the method is easier to use than other approaches, having only two parameters with default values applicable to a broad range of experiments and requiring little to no preprocessing of the spectra.1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple compounds overlap, this task requires computational solutions. They are typically based on peak-picking and the comparison of obtained peak lists with libraries of individual components. This can fail if peaks are not sufficiently resolved or when peak positions differ between the library and the mixture. In this paper, we present Magnetstein, a quantification algorithm rooted in the optimal transport theory that makes it robust to unexpected frequency shifts and overlapping signals. Thanks to this, Magnetstein can quantitatively analyze difficult spectra with the estimation trueness an order of magnitude higher than that of commercial tools. Furthermore, the method is easier to use than other approaches, having only two parameters with default values applicable to a broad range of experiments and requiring little to no preprocessing of the spectra. |
| Author | Gołowicz, Dariusz Miasojedow, Błażej Domżał, Barbara Gambin, Anna Nawrocka, Ewa Klaudia Kazimierczuk, Krzysztof Ciach, Michał Aleksander |
| AuthorAffiliation | University of Warsaw Institute of Physical Chemistry Faculty of Mathematics, Informatics and Mechanics Centre of New Technologies Polish Academy of Sciences |
| AuthorAffiliation_xml | – name: Centre of New Technologies – name: University of Warsaw – name: Polish Academy of Sciences – name: Faculty of Mathematics, Informatics and Mechanics – name: Institute of Physical Chemistry |
| Author_xml | – sequence: 1 givenname: Barbara orcidid: 0000-0001-6098-9138 surname: Domżał fullname: Domżał, Barbara organization: Faculty of Mathematics, Informatics and Mechanics – sequence: 2 givenname: Ewa Klaudia orcidid: 0000-0002-4801-7894 surname: Nawrocka fullname: Nawrocka, Ewa Klaudia organization: University of Warsaw – sequence: 3 givenname: Dariusz surname: Gołowicz fullname: Gołowicz, Dariusz organization: Polish Academy of Sciences – sequence: 4 givenname: Michał Aleksander surname: Ciach fullname: Ciach, Michał Aleksander organization: Faculty of Mathematics, Informatics and Mechanics – sequence: 5 givenname: Błażej surname: Miasojedow fullname: Miasojedow, Błażej organization: Faculty of Mathematics, Informatics and Mechanics – sequence: 6 givenname: Krzysztof orcidid: 0000-0001-9585-1737 surname: Kazimierczuk fullname: Kazimierczuk, Krzysztof email: k.kazimierczuk@cent.uw.edu.pl organization: University of Warsaw – sequence: 7 givenname: Anna orcidid: 0000-0003-3476-3017 surname: Gambin fullname: Gambin, Anna email: a.gambin@uw.edu.pl organization: Faculty of Mathematics, Informatics and Mechanics |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/38117933$$D View this record in MEDLINE/PubMed |
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| Snippet | 1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple... H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple... ¹H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple... 1H NMR spectroscopy is a powerful tool for analyzing mixtures including determining the concentrations of individual components. When signals from multiple... |
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| SubjectTerms | Algorithms analytical chemistry Magnetic resonance spectroscopy Mixtures NMR NMR spectroscopy Nuclear magnetic resonance nuclear magnetic resonance spectroscopy Robustness Spectra Transport theory |
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| Title | Magnetstein: An Open-Source Tool for Quantitative NMR Mixture Analysis Robust to Low Resolution, Distorted Lineshapes, and Peak Shifts |
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