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. Author manuscript; available in PMC: 2020 Mar 10.
Published in final edited form as: Anal Chem. 2016 Aug 4;88(16):7946–7958. doi: 10.1021/acs.analchem.6b00770

Figure 5.

Figure 5.

Results of formula prediction. x and y axes give the ranking and the accumulated percentages of total records. (a) Result of the MassBank validation set when the target elements are set to CHNOPS. (b) Result of the MassBank validation set when the target elements are set to CHNOPS plus halogen atoms. Evaluation was performed with two types of mass tolerances, i.e., 1 and 10 mDa, in positive and negative mode records. (c) Result of the human plasma data set obtained from HILIC-ESI(+)-QTOF MS/MS with 5 mDa mass tolerance. Two types of records were tested: precursor ions with and without MS/MS records. In each panel, “random” indicates a random picking from the candidates as the baseline performance.