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Table 6 Mean accuracy across all datasets using the hyperfine isotope generator for tested metrics at different weights on the intensity

From: AdductHunter: identifying protein-metal complex adducts in mass spectra

Metric

Weight (on intensity)

0

0.1

1

10

100

1000

Area between Curves

0.600

0.713

0.707

0.697

0.697

0.697

Discrete Fréchet Distance

0.600

0.701

0.740

0.725

0.722

0.722

Partial Curve Matching

0.600

0.699

–

–

–

–

Dynamic Time Warping-E

0.600

0.842

0.772

0.739

0.737

0.737

Dynamic Time Warping-CB

0.600

0.837

0.775

0.747

0.739

0.740

  1. The Partial Curve Matching measure normalizes both mass and intensity inputs to the same scale, meaning different non-zero weights on the intensity have the same effect. Dynamic Time Warping-E and Dynamic Time Warping-CB refer to the Dynamic Time Warping with Euclidean and City Block (Manhattan) distance measures, respectively
  2. The best value for each metric is in italics and the overall best is in bold
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Journal of Cheminformatics

ISSN: 1758-2946

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