DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra
<p>The quantitative deconvolution of 1D-NMR spectra into individual resonances or peaks is a key step in many modern NMR workflows as it critically affects downstream analysis and interpretation. Depending on the complexity of the NMR spectrum, spectral deconvolution can be a notable challenge...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Copernicus Publications
2023-02-01
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| Series: | Magnetic Resonance |
| Online Access: | https://mr.copernicus.org/articles/4/19/2023/mr-4-19-2023.pdf |
| _version_ | 1811169144822824960 |
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| author | D.-W. Li L. Bruschweiler-Li A. L. Hansen R. Brüschweiler R. Brüschweiler R. Brüschweiler |
| author_facet | D.-W. Li L. Bruschweiler-Li A. L. Hansen R. Brüschweiler R. Brüschweiler R. Brüschweiler |
| author_sort | D.-W. Li |
| collection | DOAJ |
| description | <p>The quantitative deconvolution of 1D-NMR spectra into individual resonances or peaks is a key step in many modern NMR workflows as it critically
affects downstream analysis and interpretation. Depending on the complexity of the NMR spectrum, spectral deconvolution can be a notable
challenge. Based on the recent deep neural network DEEP Picker and Voigt Fitter for 2D NMR spectral deconvolution, we present here an accurate, fully automated solution for 1D-NMR spectral analysis, including peak picking, fitting, and reconstruction. The method is demonstrated for complex
1D solution NMR spectra showing excellent performance also for spectral regions with multiple strong overlaps and a large dynamic range whose
analysis is challenging for current computational methods. The new tool will help streamline 1D-NMR spectral analysis for a wide range of
applications and expand their reach toward ever more complex molecular systems and their mixtures.</p> |
| first_indexed | 2024-04-10T16:38:35Z |
| format | Article |
| id | doaj.art-1cea3a9ffe6847549d6a071f1c4d16c1 |
| institution | Directory Open Access Journal |
| issn | 2699-0016 |
| language | English |
| last_indexed | 2024-04-10T16:38:35Z |
| publishDate | 2023-02-01 |
| publisher | Copernicus Publications |
| record_format | Article |
| series | Magnetic Resonance |
| spelling | doaj.art-1cea3a9ffe6847549d6a071f1c4d16c12023-02-08T10:14:20ZengCopernicus PublicationsMagnetic Resonance2699-00162023-02-014192610.5194/mr-4-19-2023DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectraD.-W. Li0L. Bruschweiler-Li1A. L. Hansen2R. Brüschweiler3R. Brüschweiler4R. Brüschweiler5Campus Chemical Instrument Center, The Ohio State University, Columbus, Ohio 43210, USACampus Chemical Instrument Center, The Ohio State University, Columbus, Ohio 43210, USACampus Chemical Instrument Center, The Ohio State University, Columbus, Ohio 43210, USACampus Chemical Instrument Center, The Ohio State University, Columbus, Ohio 43210, USADepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USADepartment of Biological Chemistry and Pharmacology, The Ohio State University, Columbus, Ohio 43210, USA<p>The quantitative deconvolution of 1D-NMR spectra into individual resonances or peaks is a key step in many modern NMR workflows as it critically affects downstream analysis and interpretation. Depending on the complexity of the NMR spectrum, spectral deconvolution can be a notable challenge. Based on the recent deep neural network DEEP Picker and Voigt Fitter for 2D NMR spectral deconvolution, we present here an accurate, fully automated solution for 1D-NMR spectral analysis, including peak picking, fitting, and reconstruction. The method is demonstrated for complex 1D solution NMR spectra showing excellent performance also for spectral regions with multiple strong overlaps and a large dynamic range whose analysis is challenging for current computational methods. The new tool will help streamline 1D-NMR spectral analysis for a wide range of applications and expand their reach toward ever more complex molecular systems and their mixtures.</p>https://mr.copernicus.org/articles/4/19/2023/mr-4-19-2023.pdf |
| spellingShingle | D.-W. Li L. Bruschweiler-Li A. L. Hansen R. Brüschweiler R. Brüschweiler R. Brüschweiler DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra Magnetic Resonance |
| title | DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra |
| title_full | DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra |
| title_fullStr | DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra |
| title_full_unstemmed | DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra |
| title_short | DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra |
| title_sort | deep picker1d and voigt fitter1d a versatile tool set for the automated quantitative spectral deconvolution of complex 1d nmr spectra |
| url | https://mr.copernicus.org/articles/4/19/2023/mr-4-19-2023.pdf |
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