DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra.
DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra.
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DOI：
10.5194/mr-4-19-2023
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Brüschweiler R
中科院分区：
文献类型：
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作者：
Li DW;Bruschweiler-Li L;Hansen AL;Brüschweiler R
将1D-NMR光谱定量解卷积为单个共振或峰是许多现代NMR工作流程中的关键步骤，因为它严重影响下游分析和解释。根据NMR光谱的复杂性，光谱去卷积可能是一个显著的挑战。基于最近用于2D NMR光谱去卷积的深度神经网络DEEP Picker和Voigt Fitter，我们在这里为1D-NMR光谱分析提供了一种精确的全自动解决方案，包括峰值拾取，拟合和重建。该方法被证明为复杂的1D溶液NMR光谱表现出优异的性能，也为光谱区域具有多个强重叠和大的动态范围，其分析是具有挑战性的，目前的计算方法。新工具将有助于简化1D-NMR光谱分析，以适应广泛的应用，并将其扩展到更复杂的分子系统及其混合物。
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.