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Table 1 Mean absolute error in ppm from a decision tree prediction by proton category classes.

From: Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

 

aromatic π systems

non aromatic-π systems

rigid aliphatic systems

non rigid aliphatic systems

number of protons

4013

1279

5062

8318

mean abs. error

0.168

0.273

0.204

0.135

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BMC Bioinformatics

ISSN: 1471-2105

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