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Table 4 Scaled interval score, Median relative error (in %), MAE and MEDAE for projections between the predicted RTs and different CMs

From: Probabilistic metabolite annotation using retention time prediction and meta-learned projections

CM Metric\No. training points 10 20 25 30 40 50
FEM long Scaled interval score \(2.27\pm 1.03\) \(1.70\pm 0.19\) \(1.68\pm 0.21\) \(1.60\pm 0.15\) \(1.55\pm 0.09\) \(1.51\pm 0.06\)
Median relative error (%) \(21.64\pm 5.32\) \(17.62\pm 2.19\) \(17.77\pm 2.86\) \(16.14\pm 1.40\) \(16.76\pm 1.90\) \(16.98\pm 1.36\)
MAE (s) \(301.28\pm 31.53\) \(283.98\pm 17.02\) \(283.02\pm 20.50\) \(281.01\pm 23.22\) \(269.25\pm 21.48\) \(262.52\pm 9.47\)
MEDAE (s) \(237.42\pm 27.99\) \(223.17\pm 11.71\) \(219.34\pm 17.12\) \(218.66\pm 21.25\) \(210.91\pm 18.16\) \(202.64\pm 9.31\)
Fem orb. Scaled interval score \(1.90\pm 0.21\) \(1.80\pm 0.16\) \(1.83\pm 0.10\) \(1.79\pm 0.13\) \(1.76\pm 0.06\) \(1.73\pm 0.06\)
Median relative error (%) \(14.04\pm 1.32\) \(12.73\pm 2.12\) \(12.18\pm 0.86\) \(11.67\pm 1.27\) \(11.13\pm 0.88\) \(11.76\pm 1.35\)
MAE (s) \(129.99\pm 10.55\) \(118.65\pm 10.36\) \(114.31\pm 7.85\) \(114.45\pm 8.02\) \(107.89\pm 6.63\) \(113.77\pm 10.90\)
MEDAE (s) \(90.68\pm 12.43\) \(74.3\pm 11.86\) \(74.01\pm 12.39\) \(70.64\pm 6.62\) \(64.80\pm 9.54\) \(66.2\pm 8.99\)
LIFE old Scaled interval score \(1.70\pm 0.15\) \(1.53\pm 0.08\) \(1.56\pm 0.08\) \(1.55\pm 0.08\) \(1.48\pm 0.05\) \(1.47\pm 0.03\)
Median relative error (%) \(11.46\pm 1.93\) \(9.97\pm 0.82\) \(10.18\pm 1.00\) \(9.88\pm 0.66\) \(9.22\pm 0.61\) \(9.26\pm 0.53\)
MAE (s) \(17.74\pm 2.31\) \(15.50\pm 0.91\) \(15.69\pm 1.74\) \(15.07\pm 1.26\) \(14.32\pm 1.19\) \(14.01\pm 1.35\)
MEDAE (s) \(14.18\pm 2.65\) \(12.01\pm 1.66\) \(12.70\pm 2.15\) \(11.31\pm 1.53\) \(10.71\pm 1.57\) \(9.93\pm 1.43\)
RIKEN Scaled interval score \(1.61\pm 0.05\) \(1.56\pm 0.07\) \(1.55\pm 0.07\) \(1.52\pm 0.03\) \(1.52\pm 0.02\) \(1.50\pm 0.02\)
Median relative error (%) \(6.64\pm 0.75\) \(6.13\pm 0.40\) \(5.85\pm 0.31\) \(5.81\pm 0.28\) \(5.79\pm 0.31\) \(5.81\pm 0.33\)
MAE (s) \(7.16\pm 0.50\) \(6.72\pm 0.29\) \(6.50\pm 0.34\) \(6.69\pm 0.26\) \(6.55\pm 0.32\) \(6.62\pm 0.52\)
MEDAE (s) \(5.47\pm 0.65\) \(4.91\pm 0.33\) \(4.64\pm 0.33\) \(4.80\pm 0.29\) \(4.71\pm 0.37\) \(4.86\pm 0.54\)
  1. Reported median relative errors for 50 training points in [21] were 17%, 14%, 10% and 8% for FEM long, FEM orbitrap plasma (Fem orb. in the table), LIFE old and RIKEN, respectively