Descriptors
No. Y Threonine Lipid Lactate Alanine Lipid ANN MLR
Training set
1 75.80 0.03 0.04 0.01 0.01 0.01 74.49 73.80
3 88.70 0.04 0.06 0.01 0.01 0.01 87.55 87.06
5 70.40 0.03 0.04 0.01 0.01 0.01 70.30 72.34
7 84.50 0.03 0.06 0.01 0.01 0.01 83.44 84.41
9 86.40 0.04 0.06 0.01 0.01 0.01 85.82 89.04
11 69.90 0.03 0.04 0.01 0.01 0.01 70.80 70.86
13 100.30 0.05 0.06 0.02 0.01 0.02 99.5 103.13
15 82.50 0.04 0.06 0.01 0.01 0.01 83.59 84.18
17 80.00 0.03 0.05 0.01 0.01 0.01 81.27 79.49
19 85.00 0.04 0.05 0.02 0.01 0.01 85.55 85.49
21 75.80 0.03 0.05 0.01 0.01 0.01 76.38 75.01
23 88.70 0.03 0.05 0.01 0.01 0.02 89.33 83.91
25 70.40 0.04 0.03 0.01 0.01 0.01 69.8 73.07
27 84.50 0.04 0.05 0.01 0.01 0.01 84.38 83.50
29 86.40 0.04 0.05 0.01 0.02 0.01 85.22 89.03
31 70.10 0.03 0.03 0.01 0.01 0.01 72.20 70.42
33 71.00 0.03 0.04 0.01 0.01 0.01 68.58 69.43
35 74.00 0.03 0.06 0.01 0.01 0.00 74.18 72.30
37 73.40 0.03 0.04 0.01 0.01 0.01 75.76 70.57
39 81.00 0.04 0.05 0.01 0.01 0.01 81.40 82.69
41 77.00 0.04 0.05 0.02 0.01 0.00 76.15 78.01
43 45.70 0.02 0.03 0.01 0.01 0.00 44.38 47.39
45 47.20 0.03 0.03 0.00 0.00 0.00 46.90 47.60
47 49.10 0.03 0.02 0.01 0.01 0.00 49.30 47.75
49 45.50 0.02 0.02 0.01 0.01 0.01 44.01 50.83
51 45.50 0.02 0.03 0.01 0.00 0.01 46.87 45.00
53 42.60 0.00 0.05 0.01 0.01 0.01 43.67 44.85
55 52.80 0.02 0.04 0.01 0.00 0.00 51.90 54.20
57 41.50 0.02 0.02 0.00 0.01 0.00 43.29 39.32
2 80.60 0.03 0.05 0.03 0.00 0.00 81.64 83.21
6 85.60 0.04 0.06 0.02 0.01 0.01 86.49 87.44
12 70.20 0.03 0.04 0.01 0.01 0.01 69.52 71.59
14 87.50 0.03 0.07 0.02 0.01 0.01 86.19 85.73
20 84.00 0.03 0.06 0.02 0.01 0.01 85.11 83.87
24 89.10 0.04 0.06 0.01 0.01 0.01 89.98 84.77
Test set
28 79.30 0.04 0.06 0.01 0.01 0.01 78.24 80.03
32 72.00 0.03 0.05 0.01 0.01 0.01 74.80 74.88
36 73.50 0.03 0.05 0.01 0.01 0.00 72.94 71.12
40 78.00 0.04 0.04 0.02 0.01 0.01 79.20 70.65
46 52.80 0.03 0.03 0.00 0.01 0.00 49.13 52.55
50 50.50 0.02 0.03 0.01 0.00 0.01 53.70 53.07
54 51.00 0.02 0.04 0.01 0.00 0.01 51.35 53.28
58 46.50 0.02 0.03 0.01 0.00 0.01 47.09 49.00
4 89.10 0.04 0.05 0.02 0.01 0.01 89.80 86.04
8 79.30 0.03 0.05 0.02 0.01 0.01 78.04 76.68
10 78.10 0.03 0.05 0.01 0.01 0.01 78.60 75.30
14 92.50 0.04 0.06 0.02 0.01 0.01 90.72 87.33
18 77.50 0.04 0.04 0.01 0.01 0.01 77.37 75.48
Validation set
22 80.60 0.03 0.05 0.01 0.02 0.00 84.3 77.29
26 85.60 0.04 0.05 0.02 0.01 0.02 84.76 86.13
30 78.40 0.03 0.05 0.01 0.01 0.01 71.62 76.34
32 75.00 0.03 0.05 0.01 0.01 0.00 73.26 72.15
38 80.00 0.04 0.04 0.02 0.01 0.01 79.10 74.84
42 75.00 0.04 0.05 0.01 0.01 0.01 75.85 79.10
44 42.60 0.01 0.03 0.01 0.01 0.00 41.30 40.32
48 46.50 0.01 0.04 0.01 0.00 0.01 42.49 48.58
52 49.10 0.03 0.03 0.01 0.00 0.00 49.42 58.14
56 52.80 0.03 0.03 0.01 0.01 0.01 47.51 56.83
Table 2: The results of MLR and ANN modeling and the values of descriptors.