Table 3.

Results of compound identification and quantitation from eight datasets of Sample II

No.			ADAP-GC 3.0			AMDIS				AnalyzerPro				ChromaTOF
	Compound Name	RT	Mass	Score	R2	Mass	N	Score	R2	Mass	N	Score	R2	Mass	Score	R2
1	Pyruvic acid	5.17	174	939	0.977	73	8	932	0.973	73	6	910	0.977	174	941	0.977
2	Propanoic acid	5.34	117	976	0.996	73	8	974	0.987	73	8	966	0.994	117	978	0.996
3	β-Amino isobutyric acid	7.47	102	897	0.885	102	8	847	0.881	102	8	850	0.885	102	875	0.886
4	L-leucine	8.4	158	852	0.998	158	8	904	0.998	158	8	910	0.998	158	897	0.998
5	isoleucine	8.74	158	847	0.998	73	8	836	0.994	158	8	831	0.998	158	831	0.998
6	Proline	8.78	142	938	0.998	142	8	933	0.997	142	8	933	0.997	142	979	0.998
7	Glyceric acid	9.34	189	968	0.996	73	8	965	0.998	73	8	958	0.998	189	968	0.996
8	Threonine	10.31	117	975	0.996	73	8	962	0.991	73	8	956	0.994	219	972	0.996
9	5-oxoproline	12.81	157	916	0.994	73	8	938	0.983	156	8	913	0.995	156	948	0.994
10	L-Cysteine	13.54	307	715	0.373	220	8	783	0.405	220	6	729	0.9	218	764	0.847
11	Creatinine,	13.59	115	968	0.347	116	8	972	0.124	115	8	953	0.342	115	980	0.343
12	Citrulline	14.85	142	925	0.994	142	8	890	0.991	73	6	882	0.99	142	919	0.994
13	d-Xylose	15.94	103	842	0.993	73	8	929	0.848	73	6	849	0.952	103	921	0.993
14	Asparagine	16.16	116	785	0.992	75	7	837	0.954	116	8	759	0.993	132	788	0.997
13(2)	d-Xylose	16.17	103	965	0.998	73	8	966	0	73	8	946	0.998	307	963	0.997
15	1,4-Butanediamine	17.6	174	955	0.999	73	8	923	0.817	174	8	916	0.999	174	956	0.999
16	Glycerolphosphate	18.52	299	847	0.853	73	8	895	0.853	299	6	785	0.998	299	869	0.983
17	Chlorophenylalanine	18.96	218	932	/	73	8	912	/	73	6	855		218	931	/
18	Citric acid	19.85	273	946	0.891	73	8	978	0.149	73	8	940	0.84	273	970	0.702
19	Isocitric acid	19.89	245	834	0.978	245	8	766	0.831	245	7	741	0.976	245	775	0.976
20	L-Histidine	21.95	154	899	0.958	73	8	884	0.826	154	7	806	0.956	154	872	0.838
21	L-Lysine	21.97	174	908	0.992	73	8	922	0.978	156	8	864	0.994	174	934	0.993
22	Mannitol	22.63	103	942	0.859	73	8	949	0.152	73	8	917	0.967	319	945	0.937
23	Galic acid	22.88	281	912	0.961	281	7	919	0.957	281	6	856	0.975	281	926	0.966
24	N-Acetyl glucosamine methoxime	25.96	129	848	0.996	73	8	810	0.997	73	5	812	0.997	202	867	0.995
25	L-Tryptophan	27.94	202	964	0.995	202	8	961	0.992	202	8	950	0.994	202	973	0.994
26	Adenosine	31.38	230	927	0.995	73	8	921	0.997	73	7	890	0.997	236	933	0.995
27	Guanosine	32.31	324	865	0.991	73	8	847	0.998	73	7	820	0.995	324	877	0.99
Average				903	0.926			906	0.803			875	0.952		913	0.94