Comparative Analysis of Mass Spectral Similarity Measures on Peak Alignment for Comprehensive Two-Dimensional Gas Chromatography Mass Spectrometry
Table 2
F1 score and AUC of each peak alignment method for Data I.
Cosine
Pearson’s
Spearman’s
Partial
Part
F1 (%)
PAS
90.23*
90.30
75.82
97.24
94.93
(0.69)#
(0.68)
(0.80)
(0.18)
(0.23)
DW-PAS
96.18
96.18
91.84
97.59
95.72
(0.37)
(0.37)
(0.51)
(0.25)
(0.36)
3
3
3
20
5
Distance**
E
E
E
E, Mx, Mh
Mx
SW-PAD
97.66
97.68
96.47
97.31
70.52
(0.26)
(0.26)
(0.27)
(0.28)
(0.39)
0.5
0.5
0.1
0.4
0.1
Distance
C
C
C
E, Mh
E, Mx, Mh
PAM
98.10
98.12
97.15
97.89
97.91
(0.20)
(0.20)
(0.26)
(0.21)
(0.24)
0.5
0.5
0.95
0.6
0.5
Distance
C
C
C
C
C
AUC (%)
PAS
93.82
93.83
83.85
97.97
96.81
DW-PAS
94.25
94.26
86.55
97.79
96.95
SW-PAD
97.59
97.82
97.16
97.99
77.68
PAM
96.47
96.42
84.16
98.10
97.15
Mean (%); standard error (%); the cut-off rank; the distance measure E, Mx, Mh, and C stand for Euclidean, Maximum, Manhattan, and Canberra distances, respectively; the cut-off similarity score; the weight factor of the mixture similarity score. The numbers in bold and italic indicate the maximum for each of the peak alignment methods.
