Artificial Neural Networks for Classification in Metabolomic Studies of Whole Cells Using ¹H Nuclear Magnetic Resonance

Table 1

Results of cross-validation verification process for the three- and four-layer ANN networks.

Architecture (72, 6, 4)*
Verification set no.	Spectra used in verification set	Results of Classification
1	2, 13, 17, 27, 38	all correct
2	21, 24, 31, 35, 51	all correct
3	4, 12, 22, 35, 44	spec. 35 classified as unknown
4	16, 17, 22, 25, 52	all correct
5	15, 16, 17, 23, 54	all correct
6	9, 15, 20, 24, 43	spec. 9 classified as unknown
7	3, 12, 15, 25, 51	all correct
8	19, 21, 43, 47, 54	all correct
9	16, 36, 37, 47, 48	all correct
10	12, 42, 44, 48, 50	all correct
Architecture (72, 4, 3, 4)
1	5, 13, 20, 21, 22, 23, 24, 31, 51, 54	all correct
2	5, 8, 12, 15, 16, 29, 35, 36, 42, 49	all correct
3	8, 10, 13, 18, 23, 28, 33, 39, 40, 53	all correct
4	3, 5, 7, 9, 17, 27, 41, 45, 50, 52	all correct
5	5, 11, 16, 14, 20, 22, 24, 26, 44, 50	all correct

*where (72, 6, 4) refers to (the no. of inputs, the number of nodes in the hidden layer(s), the number of outputs).