A new method for the comparison of 1H NMR predictors based on tree-similarity of spectra

被引：0
作者：
Andrés M Castillo
Andrés Bernal
Luc Patiny
Julien Wist
机构：
[1] Universidad Nacional de Colombia,Facultad de Ingeniería
[2] Universidad Nacional de Colombia,Grupo de Química Teórica
[3] Ecole Polytechnique Fédérale de Lausanne (EPFL),Institute of Chemical Sciences and Engineering
[4] Universidad del Valle,Chemistry Department
来源：
Journal of Cheminformatics | / 6卷
关键词：
Nuclear magnetic resonance; Spectrum prediction; Chemical shift prediction; Spectral similarity; Trees;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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