Table 2 Annotated metabolites exhibiting significantly high and low PCA loading values in Fig. 2B

No.	Compound	¹H chemical shift (ppm)	multiplicity	Spectrum × Loading value of PC1	Spectrum × Loading value of PC2
1	Valine	1.04	d	−66.76	34.11
		2.29	m	−34.77	−82.54
		3.62	d	−28.31	55.45
2	Leucine	0.96	d	−118.27	−39.40
		1.69	m	−112.22	−93.25
		3.7	t	−28.65	80.38
3	Lactate	1.33	d	−432.96	57.93
		4.1	q	−93.11	3.70
4	Lysine	1.45	m	−159.68	−39.37
		2.97	t	−97.46	−79.28
		3.78	t	−37.68	88.37
5	Alanine	1.45	d	−159.68	−39.37
		3.78	q	−37.68	88.37
6	Arginine	1.69	m	−112.22	−93.25
		3.21	t	−60.69	56.57
7	Proline	2.01	m	−53.19	−156.43
		3.37	t	−27.18	67.58
		3.41	t	−279.75	354.08
		4.14	t	−53.34	−17.59
8	Glutamate	2.05	m	−67.18	−133.90
		2.13	m	−91.65	−38.39
		2.37	dt	−36.18	−77.99
9	Glutamine	2.17	m	−62.29	1.97
		2.45	m	−50.47	−0.67
		3.78	m	−37.68	88.37
10	Malate	2.33	dd	−54.42	−58.46
		4.3	dd	−29.54	−30.00
11	Creatine	3.01	s	−430.68	7.96
		3.9	s	−116.62	166.33
12	Choline	3.21	s	−60.69	56.57
		3.49	t	−28.50	70.66
13	Trimethylamine N-Oxide (TMAO)	3.25	s	−632.16	194.25
14	Betaine	3.25	s	−632.16	194.25
		3.89	s	−51.89	−20.71
15	Taurine	3.25	t	−632.16	194.25
		3.45	t	−25.10	76.97
16	D-Glucose	3.41	t	−279.75	354.08
		3.53	dd	−146.44	252.20
		3.74	dd	−31.89	83.46
		3.82	m	−37.71	103.28
		5.22	d	−9.66	18.08
17	Myo-inositol	3.53	dd	−146.44	252.20
		3.62	dd	−28.31	55.45
		4.02	t	−116.60	−44.52
18	Glycine	3.53	s	−146.44	252.20
19	Serine	3.86	dd	−34.11	81.81
		3.98	m	−51.89	−20.71
20	IMP	4.02	m	−116.60	−44.52
		4.38	m	−38.54	−30.91
		4.5	m	−28.08	−2.87
		6.15	d	−39.33	7.63
		8.23	s	−33.20	12.26
		8.36	s	−10.38	8.37
21	AMP	4.02	m	−116.60	−44.52
		4.38	m	−38.54	−30.91
		4.50	m	−28.08	−2.87
		8.56	s	−36.32	0.48

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