Table 3.

Summary of the top urinary ¹H-NMR peaks identified by CSM0 vs. CSM6 and MTA6 vs. CSM6 PLS classification models ^1,2,3.

Metabolite(s)	PPM	HMDB ID	CSM6 Abundance	All Available Samples CSM0 (n = 26) vs. CSM6 (n = 19)			Paired Samples CSM0 (n = 11) vs. CSM6 (n = 11)			All Available Samples MTA6 (n = 24) vs. CSM6 (n = 19)
				log2FC	p.adj	VIP	log2FC	p.adj	VIP	log2FC	p.adj	VIP
N-phenylacetyl-glycine	7.366	0000821	↑	1.81	<0.001	4.87	2.38	0.007	4.21	1.37	0.01	5.47
Glutamine + glutamate	2.098	0000641 + 0000148	↑	1.11	0.001	11.77	1.41	0.007	11.83	0.81	0.02	9.19
Glycerol-3-phosphate + ethanol	3.659	0000126 + 0000108	↑	1.25	0.002	17.89	1.57	0.02	32.48	0.83	0.04	31.21
Glutamine	2.143	0000641	↑	1.13	0.002	21.00	1.16	0.03	79.40	0.97	0.02	20.05
Arginine	1.948	0000517	↑	1.32	0.004	22.27	1.59	0.02	37.72	1.10	0.02	13.85
Not annotated + S-sulfocysteine + pyroglutamate	4.185	N/A + 0000731 + 0000267	↑	1.02	0.003	22.28	1.37	0.02	46.82	0.82	0.02	14.72
4-aminobutyrate	2.287	0000112	↑	1.73	0.007	26.15	2.19	0.04	66.71	1.45	0.03	18.26
Trimethylamine N-oxide	3.278	0000925	↑	1.38	0.003	33.63	1.78	0.02	43.75	0.94	0.04	35.38
Glucose	5.348	0000122	↓	−0.69	0.03	34.48	−0.61	0.28	231.23	-0.86	0.03	20.34
Valine	1.052	0000883	↓	−0.47	0.003	36.53	−0.59	0.03	67.48	−0.47	0.04	43.10
Methylguanidine	2.836	0001522	↑	0.64	0.005	45.90	1.02	0.02	43.52	0.31	0.39	292.93
Phenylalanine	7.394	0000159	↓	−1.74	0.01	78.94	−3.10	0.02	41.33	−1.86	0.05	59.63
Urea + xanthosine	5.861	0000294 + 0000299	↑	0.45	0.04	88.00	0.86	0.02	38.63	0.09	0.67	N/A

¹ CSM0, baseline samples from CSM group; CSM6, month 6 samples from CSM group; HMDB, Human Metabolome Database; log2FC, log2 fold change; MTA6, month 6 samples from MTA group; N/A, not applicable; p.adj, adjusted p-value (Benjamini–Hochberg multiplicity correction); PLS, partial least squares; PPM, parts per million chemical shift relative to TSP-d4; VIP, variable importance in projection. ² Log2 fold change values and adjusted p-values (Benjamini–Hochberg) were obtained from univariate testing of between-group differences in urinary ¹H-NMR peak intensity by unpaired t-tests. Log2 fold change values and adjusted p-values derived from univariate testing of the CSM0 vs. CSM6 (all available samples) and MTA6 vs. CSM6 (all available samples) comparisons are also outlined in the volcano plots in Figure 3, panels C and D. Variable importance in projection (VIP) values were obtained from multivariate PLS classification models for between-group comparisons. ³ Where multiple metabolites are present in a given peak, metabolites are listed in order of relative abundance in the peak, with the most abundant metabolite listed first.