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. Author manuscript; available in PMC: 2022 Dec 1.
Published in final edited form as: Anal Bioanal Chem. 2021 Oct 14;413(30):7495–7508. doi: 10.1007/s00216-021-03713-w

Table 3.

Confusion matrix and performance metrics for ESI− and ESI+ downsampled model predictions compared to the subset of model datasets containing a carboxylic acid functional group

Amenable
(prediction)		 Unamenable
(prediction)
ESI− downsampled model Detected (experiment) 728 4
Not detected (experiment) 37 9
Sensitivity 0.95
Specificity 0.69
Balanced accuracy 0.82
ESI+ downsampled model Detected (experiment) 573 42
Not-detected (experiment) 0 10
Sensitivity 0.93
Specificity 1.00
Balanced accuracy 0.97