Table 2.

The Pearson correlation relationship of metabolites between each line broadening method and the manual bucketing for each metabolite. Only one representative peak was selected for each metabolite if the metabolite has multiple peaks.

Metabolites	ppm	No lb	06 lb	1 lb	2 lb
Acetate	1.92	0.9943	0.9983	0.9981	0.9981
Alanine	1.49	0.9971	0.9876	0.9852	0.9818
Arabinose	4.53	0.829	0.9814	0.9781	0.9398
Aspartate	2.71	0.9559	0.9973	0.9963	0.9957
Butyrate	1.61	0.9717	0.9917	0.9933	0.9898
Cholate	0.93	0.9956	0.9966	0.9962	0.9972
Choline	3.2	0.9762	0.9971	0.9973	0.9971
Ethanol	1.19	0.9959	0.9983	0.9981	0.9968
Fumarate	6.52	0.988	0.9996	0.9997	0.9645
Glucose	3.25	0.8149	0.9075	0.9968	0.9959
Glutamate	2.06	0.9917	0.9915	0.9897	0.992
Glutamine	2.45	0.9291	0.9842	0.9789	0.9254
Glycine	3.57	0.9923	0.9871	0.9877	0.9368
Histidine may	3.17	0.9103	0.9659	0.9317	0.9664
Hypoxanthine	8.2	0.6633	0.7512	0.9828	0.99
Isoleucine	1.02	0.9947	0.9932	0.9974	0.9922
Lactate	1.34	0.9838	0.995	0.9943	0.994
Leucine	1.76	0.991	0.9954	0.9969	0.9966
Phenylalanine	7.39	0.9675	0.9902	0.9872	0.9879
Propionate	1.06	0.9919	0.9908	0.9825	0.9792
Sarcosine	2.74	0.9751	0.9664	0.9326	0.9398
Succinate	2.41	0.9954	0.992	0.9887	0.9201
Taurine	3.28	0.9888	0.9917	0.9812	0.9872
Threonine	4.26	0.8773	0.9623	0.9762	0.9704
Trimethylamine	2.9	0.9718	0.8749	0.9893	0.9896
Tyrosine	6.91	0.9852	0.593	0.9922	0.9891
Uracil	5.82	0.9187	0.9931	0.9968	0.956
Valine	1.05	0.9876	0.9841	0.988	0.9929
Xylose	5.21	0.9958	0.9988	0.9975	0.9973
Average		0.9528	0.9606	0.9866	0.9779
Percentage (>0.99)		0.38	0.59	0.48	0.41
Percentage (>0.98)		0.55	0.76	0.83	0.66
Percentage (>0.97)		0.69	0.76	0.93	0.72