Table 2.

Results of compound identification and quantitation from seven datasets of Sample I

No.			ADAP-GC 3.0				AMDIS				AnalyzerPro				ChromaTOF
	Compound Name	RT	Mass	N	Score	R2	Mass	N	Score	R2	Mass	N	Score	R2	Mass	N	Score	R2
1	Pyruvic acid	5.17	174	7	933	0.999	73	7	891	0.995	73	7	896	0.996	174	7	932	0.996
2	Propanoic acid	5.34	117	7	981	0.999	73	7	971	0.998	73	7	962	0.999	117	7	978	0.999
3	β-Amino isobutyric acid	7.47	102	7	938	0.999	102	7	943	0.999	102	7	934	0.999	102	7	944	0.999
4	L-leucine	8.4	158	7	915	0.999	158	7	906	0.996	158	7	917	0.996	158	7	915	0.996
5	isoleucine	8.73	158	7	856	0.998	158	7	843	0.996	158	6	839	0.996	158	7	851	0.994
6	Proline	8.78	142	7	982	0.999	142	7	979	0.996	142	7	961	0.996	142	7	987	0.996
7	Glyceric acid	9.34	73	7	974	0.998	73	7	966	0.994	73	7	962	0.995	189	7	975	0.994
8	Threonine	10.31	117	7	954	0.998	73	7	954	0.993	73	7	947	0.995	73	7	975	0.995
9	5-oxoproline	12.8	156	7	924	1	156	7	924	0.993	156	7	899	0.996	156	7	928	0.996
10	L-Cysteine	13.57	73	2	842	1	73	5	827	0.985	73	3	783	0.997	115	2	822	/
11	Creatinine,	13.57	73	5	867	1	73	4	875	0.923	73	4	828	0.956	115	5	880	0.999
12	Citrulline	14.84	73	7	947	0.997	73	7	895	0.994	73	4	892	0.996	142	7	945	0.991
13	d-Xylose	15.93	73	7	939	0.999	73	6	894	0.995	73	4	872	0.999	103	7	936	0.996
14	Asparagine	16.15	116	7	756	0.998	116	5	783	0.998	116	5	743	0.996	116	7	795	0.993
13(2)	d-Xylose	16.16	103	7	959	0.994	103	7	927	0.981	73	5	833	0.997	103	7	968	0.989
15	1,4-Butanediamine	17.59	174	7	958	0.996	174	7	954	0.985	174	7	929	0.992	174	7	960	0.992
16	Glycerolphosphate	18.51	73	7	890	0.998	73	6	831	0.99	73	5	805	0.997	73	7	894	0.994
17	Chlorophenylalanine*	18.95	218	7	954	/	73	7	932	/	73	6	900	/	218	7	954	/
18	Citric acid	19.81	183	7	933	0.997	73	7	929	0.995	73	6	855	0.996	183	7	957	0.992
19	Isocitric acid	19.87	245	7	901	0.997	73	7	867	0.994	73	4	819	1	245	7	909	0.992
20	L-Histidine	21.92	154	7	893	0.995	73	1	735	/	154	1	802	/	154	6	882	0.993
21	L-Lysine	21.96	174	7	950	0.994	73	7	943	0.985	73	7	887	0.988	174	7	950	0.989
22	Mannitol	22.61	73	7	945	0.997	73	7	928	0.99	73	7	888	0.992	73	7	943	0.992
23	Galic acid	22.87	73	7	970	0.999	73	7	948	0.996	73	7	890	0.994	281	7	984	0.993
24	N-Acetyl glucosamine methoxime	25.97	202	7	888	0.998	73	5	863	0.996	73	6	788	0.992	73	7	915	0.996
25	L-Tryptophan	27.94	73	7	965	0.997	73	7	959	0.99	73	6	954	0.995	202	7	966	0.991
26	Adenosine	31.38	73	7	894	0.996	73	7	887	0.992	73	7	858	0.991	73	7	913	0.991
27	Guanosine	32.31	73	7	770	0.993	73	7	822	0.991	73	6	789	0.991	73	7	826	0.987
Average					917	0.998			899	0.990			873	0.994			924	0.994

^*Internal standard did not participate in R² calculation.