¹H NMR-based metabolic profiling of human rectal cancer tissue

Table 1 Differential Metabolites derived from OPLS-DA model of ¹ H NMR analysis between rectal cancer patients and normal controls

Metabolites	chemical shift	Mutiplicity^a	Rectal cancer vs. normal control
Metabolites	(ppm)	Mutiplicity^a	VIP^b	P-value^c	FC^d
1 Myo-inositol	4.06	t	4.32	<0.001	-2.00
	3.55	dd	4.21	<0.001	-2.05
	3.63	t	3.91	<0.001	-2.16
2 Taurine	3.27	t	4.25	<0.001	-2.10
3 α-Glucose	3.55	dd	4.21	<0.001	-2.05
	5.23	dd	3.42	<0.001	-4.94
4 Phosphocreatine	3.93	s	3.56	<0.001	-2.13
	3.04	s	3.30	<0.001	-2.11
5 Creatine	3.94	s	3.56	<0.001	-2.13
	3.04	s	3.30	<0.001	-2.11
6 Betaine	3.89	s	2.70	<0.001	-1.89
7 Dimethylglycine	3.71	s	2.64	<0.001	-2.38
8 Glyceryl	4.3	m	2.51	<0.001	-1.45
9 Lactate	1.33	d	2.34	<0.001	1.24
	4.11	q	1.55	<0.001	1.80
10 Threonine	1.33	d	2.34	<0.001	1.24
	4.24	m	0.77	0.296	1.04
11 Acetate	1.93	s	2.27	0.004	2.97
12 Glutathione	2.56	m	2.19	<0.001	1.60
	2.96	m	1.79	0.012	1.23
13 Uracil	7.54	d	2.16	<0.001	3.12
	5.8	d	2.09	<0.001	3.27
14 Succinate	2.41	s	2.14	<0.001	1.84
15 O-acetyl glycoprotein	2.07	s	1.96	<0.001	1.77
16 Dimethylamine	2.73	s	1.94	0.029	1.28
17 Leucine	0.96	t	1.73	<0.001	1.17
18 Valine	1.05	d	1.72	0.166	1.48
	0.99	d	1.66	0.016	1.36
19 β-hydroxybutyrate	1.2	d	1.69	<0.001	2.05
	4.16	m	0.57	0.565	1.04
20 Formate	8.45	s	1.67	0.001	1.43
21 Glutamine	2.14	m	1.63	0.001	1.45
	3.77	m	1.09	<0.001	1.35
22 Acetoacetate	2.28	s	1.55	0.008	1.21
23 Sarcosine	2.75	s	1.48	<0.001	1.02
24 Tyrosine	7.2	d	1.42	<0.001	-1.42
	6.9	d	1.32	0.029	-1.30
25 Alanine	1.48	d	1.38	0.054	1.70
26 Acetoacetic acid	2.31	s	1.36	0.051	1.19
27 Serine	3.98	m	1.29	<0.001	1.45
28 Isoleucine	1.01	d	1.22	0.301	1.13
	0.95	t	1.20	0.002	1.16
29 Methylamine	2.59	s	1.19	0.001	1.30
30 Trimethylamine-N-oxide	3.27	s	1.11	<0.001	2.96
31 Lysine	3.77	m	1.09	<0.001	1.35
32 Acetone	2.23	s	1.06	0.445	1.08
33 PC(phosphochline)	3.21	s	1.05	<0.001	1.22

^aMultiplicity: s singlet, d doublet, t triplet, q quartet, dd doublet of doublets, m multiplet.
^bVariable importance in the projection was obtained from OPLS-DA model with a threshold of 1.0.
^cp-value obtained from Student’s t-test.
^dFold change(FC) between rectal cancers and normal controls. Fold change with a positive value indicates a relatively higher concentration present in rectal cancer patients while a negative value means a relatively lower concentration as compared to the normal controls.

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