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. Author manuscript; available in PMC: 2023 Feb 8.
Published in final edited form as: Anal Chem. 2021 Mar 16;93(12):5028–5036. doi: 10.1021/acs.analchem.0c03693

Table 1.

Evaluation Resultsa

mode X data set Y data set RT MA.D. accuracy (per variant) weighted accuracy (per compd)
semisupervised (including identities) 30 MIN CHEAR 20 MIN Red Cross 0.056 259/270 0.91
unsupervised 30 MIN CHEAR 20 MIN Red Cross 0.066 254/270 0.88
semisupervised (including identities) 30 MIN Red Cross 20 MIN CHEAR 0.054 254/270 0.88
unsupervised 30 MIN Red Cross 20 MIN CHEAR 0.07 250/270 0.86
a

Different subsets (CHEAR or Red Cross plasma) are used as data set X from the 30 min data set, with the opposite set from the 20 min data set serving as data set Y. Semisupervised model fits (inclusion of training set compounds) vs unsupervised (no prior information) in terms of mean absolute deviation (MAD) RT fit, feature matching accuracy per-feature and per-compound.