NMR assignment typically involves analysis of peaks across multiple NMR spectra. Chemical shifts of peaks are measured before being assigned to atoms using a variety of methods. These approaches quickly become complicated by overlap, ambiguity, and the complexity of correlating assignments among multiple spectra. Here we propose an alternative approach in which a network of linked peak-boxes is generated at the predicted positions of peaks across all spectra. These peak-boxes correlate known relationships and can be matched to the observed spectra. The method is illustrated with RNA, but a variety of molecular types should be readily tractable with this approach.

中文翻译：

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使用分子网络可视化软件分配RNA，肽和有机小分子的NMR光谱。

NMR分配通常涉及分析多个NMR光谱中的峰。在使用多种方法将峰分配给原子之前，先测量其化学位移。由于重叠，歧义以及多个光谱之间相关分配的复杂性，这些方法很快变得复杂。在这里，我们提出了一种替代方法，其中在所有光谱的峰的预测位置处生成一个链接的峰箱网络。这些峰箱关联了已知的关系，并且可以与观察到的光谱匹配。用RNA举例说明了该方法，但是使用此方法应易于处理多种分子类型。