|
Class name
|
Sugar phosphate
|
Organic acid
|
Sugar
|
Amine
|
Fatty acid
|
PC number
|
Important m/z
|
|---|
|
Sugar phosphate
|
0.00
|
1.21
|
1.05
|
1.85
|
1.79
|
1
|
89, 147, 217, 299
|
|
Organic acid
|
1.21
|
0.00
|
1.46
|
3.81
|
4.38
|
1
|
101, 133, 147
|
|
Sugar
|
1.05
|
1.46
|
0.00
|
2.72
|
2.53
|
1
|
89, 103, 147, 217
|
|
Amine
|
1.85
|
3.81
|
2.72
|
0.00
|
4.32
|
1
|
86, 100, 174
|
|
Fatty acid
|
1.79
|
4.38
|
2.53
|
4.32
|
0.00
|
1
|
117, 129, 132, 145
|
- We used only one PC for all groups in order to make a robust model without over-fit. A distance close to zero indicates that the two classes are virtually identical, and the value above 1.0 indicates real differences. The important m/z contributed to a model was indicated, and the most important m/z was shown by bold type.
