Unsupervised Analysis of Small Molecule Mixtures by Wavelet-Based Super-Resolved NMR.
Unsupervised Analysis of Small Molecule Mixtures by Wavelet-Based Super-Resolved NMR.
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DOI：
10.3390/molecules28020792
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发表时间：
2023-01-13
期刊：
影响因子：
4.6
通讯作者：
Srivastava, Madhur
中科院分区：
文献类型：
--
作者：
Sinha Roy, Aritro;Srivastava, Madhur
长期以来，核磁共振（NMR）光谱技术以其精度、重现性和高效性而备受关注。然而，由于重叠的共振线和有限的化学位移窗口，这种混合物的光谱分析通常非常具有挑战性。现有的产生位移核磁共振谱的实验和理论方法在处理这一问题时，由于灵敏度、不一致性和/或对先验知识的要求，适用性有限。近年来，我们利用小波包变换（WPT）技术解决了核磁共振波谱中多重结构的解耦问题。在这项工作中，我们开发了一种方案，用于部署该方法来生成高分辨率的WPT核磁共振光谱，并以自动化的方式从其氢核磁共振光谱中预测相应分子混合物的组成。四步光谱分析方案包括计算WPT光谱，与WPT位移核磁共振库进行峰匹配，然后进行两个优化步骤，以产生预测的混合物的分子组成。该方法的稳健性在1000个分子混合物的增强数据集上进行了测试，每个分子混合物含有3到7个分子。该方法成功预测了不同组成的分子，真阳性率中值为1.0，假阳性率中值为0.04。这种方法可以很容易地扩展到更大的数据集。
Resolving small molecule mixtures by nuclear magnetic resonance (NMR) spectroscopy has been of great interest for a long time for its precision, reproducibility, and efficiency. However, spectral analyses for such mixtures are often highly challenging due to overlapping resonance lines and limited chemical shift windows. The existing experimental and theoretical methods to produce shift NMR spectra in dealing with the problem have limited applicability owing to sensitivity issues, inconsistency, and/or the requirement of prior knowledge. Recently, we resolved the problem by decoupling multiplet structures in NMR spectra by the wavelet packet transform (WPT) technique. In this work, we developed a scheme for deploying the method in generating highly resolved WPT NMR spectra and predicting the composition of the corresponding molecular mixtures from their H NMR spectra in an automated fashion. The four-step spectral analysis scheme consists of calculating the WPT spectrum, peak matching with a WPT shift NMR library, followed by two optimization steps in producing the predicted molecular composition of a mixture. The robustness of the method was tested on an augmented dataset of 1000 molecular mixtures, each containing 3 to 7 molecules. The method successfully predicted the constituent molecules with a median true positive rate of 1.0 against the varying compositions, while a median false positive rate of 0.04 was obtained. The approach can be scaled easily for much larger datasets.
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影响因子：
11.9
作者：
Beniddir MA;Kang KB;Genta-Jouve G;Huber F;Rogers S;van der Hooft JJJ
通讯作者：
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影响因子：
7.7
作者：
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DOI：
10.1016/j.jpba.2021.114040
发表时间：
2021-04-06
影响因子：
3.4
作者：
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通讯作者：
Schripsema, Jan
影响因子：
2
作者：
Giraudeau, Patrick
通讯作者：
Giraudeau, Patrick