Highly accurate colorectal cancer prediction model based on Raman spectroscopy using patient serum

Table 1 Patients and evaluations

Parameters	n = 184
Sex
Male	110
Female	74
Age in yr, mean (range)	56.9 (20-80)
Gastroscopy	100
Computed tomography	51
Ultrasonography	5
Magnetic resonance imaging	5

Table 2 Main diagnosis

Main diagnosis	n = 184
Cancer	12
Colon, TNM stage 0-II	5
Colon, TNM stage III or IV	3
Rectum, TNM stage III or IV	3
Colon and rectum, double, TNM stage IIA	1
Malignant potential tumor	2
Rectal neuroendocrine tumor	2
Adenoma	68
Hyperplastic polyp	18
Other diseases	54
Leiomyoma	1
Nonspecific colitis	9
Ulcerative colitis	2
Colon diverticulum	24
Nonspecific ileitis	3
Internal hemorrhoids	15
No specific findings	30

TNM: Tumor node metastasis.

Table 3 Assignment of serum sample

Raman shift, cm-1		Assignments
		Nucleic acids	Proteins	Lipids
A1	611-631		Phenylalanine
A2	700-720			Cholesterol, C-N-C
A3	751-771	DNA, pyrimidines	Tryptophan
A4	830-859		Tyrosine, pro C-C
A5	993-1013		Phenylalanine
A6	1060-1080		Skeletal C-C, C-N	Skeletal C-C
A7	1091-1111	PO2 stretching, DNA		Skeletal C-C
A8	1123-1143		Skeletal C-C, C-N	Skeletal C-C
A9	1244-1264	Adenine, thymine, cytosine	Amide III	=CH, CH2
A10	1275-1295		Amide III
A11	1322-1343	Guanine, adenine	CH3CH2	CH
A12	1408-1428		COO-
A13	1448-1468		CH2	CH2
A14	1596-1616	Cytosine	Phenylalanine, tyrosine
A15	1647-1667	Thymine, guanine, cytosine	Amide I	C=C

Table 4 Boosted tree model for the prediction of colorectal disease

		Cancer	Adenoma	Hyperplastic polyp	NET
Measure		Training
Entropy R-square		0.9977	0.9269	0.9947	0.9985
Generalized R-square		0.9982	0.9630	0.9962	0.9986
Raman shift, cm-1		Effect
A1	611-631	0.0176	0.0285	0.2404	0.0148
A2	700-720	0.0191	0.0636	0.0476	0.0062
A3	751-771	0.1716	0.0479	0.0274	0.0182
A4	830-859	0.0580	0.2008	0.1936	0.0246
A5	993-1013	0.0084	0.0478	0.0054	0.0324
A6	1060-1080	0.0052	0.0555	0.0407	0.0000
A7	1091-1111	0.0686	0.0370	0.2886	0.0180
A8	1123-1143	0.1873	0.0722	0.0563	0.0412
A9	1244-1264	0.0481	0.0548	0.0129	0.0022
A10	1275-1295	0.2291	0.1146	0.0224	0.0000
A11	1322-1343	0.0505	0.0463	0.0149	0.7714
A12	1408-1428	0.0663	0.0551	0.0132	0.0662
A13	1448-1468	0.0089	0.0066	0.0041	0.0000
A14	1596-1616	0.0145	0.0758	0.0293	0.0049
A15	1647-1667	0.0470	0.0936	0.0033	0.0000

NET: Neuroendocrine tumor.