Chemistry Department, Universidad del Valle, AA 25360 Cali, Valle, Colombia.
J Cheminform. 2014 Mar 25;6(1):9. doi: 10.1186/1758-2946-6-9.
A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. This approach was used to compare four popular NMR predictors using a dataset of 1000 molecules and their corresponding experimental spectra. The results found were consistent with those obtained by directly comparing deviations between predicted and experimental shifts.
本文提出了一种基于光谱相似性的方法，该方法无需参考分配的实验光谱即可比较 NMR 预测器，从而使 NMR 预测器的基准测试任务不那么乏味、更快且更不易出错。该方法用于使用包含 1000 个分子及其相应实验光谱的数据集比较四种流行的 NMR 预测器。发现的结果与直接比较预测和实验位移之间的偏差所获得的结果一致。
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