Metabolite name	CM_Cdhigh_1	CM_Cdhigh_2	CM_Cdhigh_3	CM_Cdlow_1	CM_Cdlow_2	CM_Cdlow_3	CM_Cdmid_1	CM_Cdmid_2	CM_Cdmid_3	CM_CdPbhigh_1	CM_CdPbhigh_2	CM_CdPbhigh_3	CM_CdPblow_1	CM_CdPblow_2	CM_CdPblow_3	CM_CdPBmid_1	CM_CdPBmid_2	CM_CdPBmid_3	CM_CdPbPool_1	CM_CdPbPool_2	CM_CdPbPool_3-R	CM_CdPool_1	CM_CdPool_2	CM_CdPool_3	CM_NoExp_1	CM_NoExp_2	CM_NoExp_3	CM_NoExpPool_1	CM_NoExpPool_2	CM_NoExpPool_3	CM_Pbhigh_1	CM_Pbhigh_2	CM_Pbhigh_3	CM_Pblow_1	CM_Pblow_2	CM_Pblow_3	CM_Pbmid_1	CM_Pbmid_2	CM_Pbmid_3	CM_PbPool_1	CM_PbPool_2	CM_PbPool_3-R	CM_TotalPool_1	CM_TotalPool_2	CM_TotalPool_3
2-Aminobutyrate	16.2	12.8	14.1	13.3	14.3	9.2	9.5	17.9	11.8	9.7	15	8.4	7	7.5	10.6	1.8	5.3	3.1	17	6.6	6.5	15.8	15.8	15.4	13.5	3	8.9	13	11.2	3.6	15.6	15.9	9.4	4	8.6	8.5	8.5	15.3	15.7	11.6	10.6	16.8	17.5	12	15.2
3-Hydroxy-3-methylglutarate	4.2	4.6	4.5	4.3	4.8	1.7	6.3	5.2	3.3	3.2	1.2	6.8	5.8	3.3	4.6	6.2	4.8	4	4.1	3.9	3.6	2.1	1.2	1.7	1	3.2	1.7	1.6	6.6	1.2	2.8	4.5	7	4.3	5.6	4	6.4	6.9	6.6	2.9	3.4	6	3.3	3.1	4.4
3-Hydroxyisovalerate	4.3	5.2	3.7	4.1	4.3	3.5	5.2	5.1	7.8	4.2	4.3	4.2	1.7	4.4	4.9	4	3.9	3.5	3.8	3.4	3.1	3.7	5.7	5.1	4.6	5.1	5	5	5.4	4.1	4.3	4	3.2	3.9	2.5	3.1	4.6	4.8	6.1	3.7	3.8	4.1	3.3	4.3	4.2
Acetamide	5.8	4.2	12.7	9.7	4	3.7	11	2.1	2.9	0.7	4	1.2	1.5	2.5	4.5	11.3	13.6	4.8	1.7	1.8	4.5	2.5	2	2.5	3.5	7.2	5.7	11.2	1.5	11.1	2	2.5	4.1	2.6	3.1	2.2	2	3.4	12.5	2.6	2.2	3.1	4.3	4.6	2.4
Acetate	4.7	2.6	3	5	2.4	1.8	1.7	3.5	4	5	5.4	1.4	3.3	1.3	1.7	2.2	2.4	4	2.2	4	3	2.7	1.2	3.3	3.3	3.2	2.7	1.8	14.7	3.2	3.8	3.1	3.4	4.9	4.9	2.5	11.9	4.1	4.6	3.1	2.9	3	1.9	2.6	2.6
Alanine	12.4	19.1	12.6	15.9	18.7	17.9	17.8	16.4	16.2	19.5	19.6	18.2	15.2	13.2	17.5	7.6	18	16.1	21.5	17.9	20.7	18.9	22.6	10.4	18.1	18.6	16	16.9	15.2	17	14.3	15.3	22.3	15.4	18.3	19.8	19.8	18.9	23.1	18.3	20.6	22.6	19.3	19	17.3
Betaine	55.9	46.6	47.3	60.1	53.4	56.6	49.1	46.5	54.7	60.8	47.2	61.3	57.2	55	59.3	61.3	68.5	52.6	66.4	62.8	62.1	55	68.3	55	54.7	48.8	44.1	51.5	52.4	48.1	59.7	52.4	56.7	56.7	63.7	58.9	49.1	52.5	60.4	59.6	59.3	64	58.2	53.7	58.1
Choline	5.7	2.4	7.7	4.9	7.9	9.9	7.7	7.2	9.6	10.5	8.6	4.5	4.1	9	8.9	3.4	10.9	9	11.1	4.7	3.3	5.3	4.5	7.7	8.5	3.5	1.8	6.3	8.4	6.5	9.7	8.8	9.5	8.3	10.7	7.9	8.7	10.4	10	10.3	9.5	9.3	9.5	8.5	9.5
Creatine	31	33.9	31.9	36.9	37.5	37.5	34.1	32.7	32.7	41.1	30.2	33.1	36.9	33.4	35.3	38.9	41.8	33.2	39.2	41.1	39.2	38.7	44.9	38.6	37.6	32.7	31.7	37.2	35.5	33.4	36.6	35.9	37.1	37.3	39.2	36.8	31.9	34.6	39.9	35	38.5	44	40	37.4	40.8
Creatine phosphate	6.3	5.2	3.6	3.9	2.1	2.2	2.7	5.4	3.5	3.1	2.9	2.9	3.5	3.1	6	2.6	4	3	3.2	4.2	3.5	1.4	3.6	3.6	3.2	3	3.6	3.1	3.5	6.1	3.7	1.4	3.2	3.3	4.9	3.7	3.8	3.8	8.3	12.7	4.8	5.9	5.2	4.8	3.3
Creatinine	2.3	3.8	1.8	2.7	4.6	2.9	0.8	3	1.5	1.7	1.5	5.1	1.6	1.3	2.2	2.2	1.9	1.6	1.3	2.5	2.9	1.1	1.5	1	1.5	1.7	2.4	2.2	3.3	1	1.9	4.5	2.6	1.9	2.3	2	3.5	3	5.1	2.2	4.1	2.9	3.8	4.9	3.7
DSS-d6 (Chemical Shape Indicator)	499.1	468.5	491.3	499.2	498.4	490.5	485.9	499.2	490.1	498.1	496.1	497.6	494	497.6	476.7	441.7	496.4	494.5	497.8	490.1	498	468.4	498.7	494.2	494.9	486.2	462.8	489.1	497.8	490	490.6	495.8	499	489.6	492.2	492.1	496.3	499	498.9	498.2	477.8	493.6	490.7	493.4	462.1
Dimethyl sulfone	1.5	1.7	2.2	1	1.6	1.2	1.3	1.8	1.9	1.8	2	1.7	1.8	1.5	1.9	2.2	1.3	1.2	1.8	1.9	1.3	1.6	1.1	1.2	1	1.9	1.5	1.2	2.2	1.4	0.8	2.2	1.8	1.6	1.1	1.8	2.3	1.1	1.9	1.8	1.5	2.2	2	1.7	2
Dimethylamine	2.3	3.6	3.5	2.7	2.6	2	3.5	2.3	3.6	2.1	3.6	2.8	3.4	4.4	3.5	3.9	4.1	2.7	5.1	4.5	4.7	3	3.4	4.3	2.7	3.7	3.4	3.2	3.7	4.4	3.2	2.4	3.4	3.4	4.7	3.2	3.1	3.7	2.9	3.4	4.6	4.8	3.5	3.7	3.1
Glycine	16	13.1	14	15.2	15.3	15.8	14.8	14.3	15	15.7	15.8	19	15.8	16.8	15.5	15.6	16.4	15.7	20.8	14.7	18.1	13.6	19.3	16.4	16.5	13.1	13	16.2	17.8	11.9	14.5	13.4	18.8	13.3	16.3	16.9	14.1	12.9	22.3	16.9	16.5	15.9	18.5	16.9	17
Glycolate	5.9	4.4	3.5	6.1	5.6	4.7	5	4.4	6.2	2.8	3.1	3.1	1.6	4	1.3	2.7	4.6	2	4.4	2.7	2.5	4.5	4.6	4.7	4.8	4.7	5	8.1	4	4.3	3.9	5.1	6.4	3.4	5.3	6	3.9	3.2	5.9	2.6	7	4.2	5	3.4	4.2
Isobutyrate	1.6	2.9	1.8	1.7	1.3	1.8	1.6	1.5	1.4	1.5	1.4	1.5	1.2	1.1	1.2	0.9	1.1	1.2	0.7	1.2	1.3	0.2	0.9	0.5	0.6	1.1	0.4	0.3	0.8	0.5	1.4	1.2	1.1	1	1.2	1.4	1	1.1	1.9	1.5	1.3	1.5	1	1.4	1.6
Isoleucine	15.3	10.5	14.9	13.8	14.8	15	11.9	14.3	17.3	17.7	16	14	9.7	11.8	12.1	12.5	14	14.1	17.7	13.8	16.4	13.1	5.3	15	13.7	17.1	14.3	7.1	21.9	16.9	14.1	6.5	26.6	12.7	17.1	13.2	19.6	18.9	20.9	14.2	15.7	19	19.2	16.7	20.7
Lactate	23.1	21.5	20	19.5	23.7	22.5	31.6	18.9	26	19.2	20.6	23.5	15.7	15.1	16.9	12.8	14.1	16.2	18.8	17.2	14.1	20.4	14.4	21	23.1	24.5	23.1	33.6	19.9	22.3	17.8	13.6	30.7	21.5	21.9	18.9	18.6	20.5	17.8	16.4	18.8	19.3	14.9	24	14.8
Leucine	26.7	26.2	28.9	25.1	18.1	25.6	34.7	32	32.1	30.3	30.5	16.1	17.6	20.5	32.4	30.5	28	25	10.9	13	12.3	13.8	11.8	11.2	25.3	34.7	8.1	11	11.8	29.8	25.7	21.2	36	26.3	30.1	24.4	27.9	32.3	30.9	28.3	29.9	29.2	33.7	29.5	30.6
Methanol	30.8	24.8	29.4	33	28.8	29.7	35.7	29.8	21.7	35.2	34.9	35.6	20.5	34.7	27.2	24.8	33.7	35.8	34.4	30.8	20.7	33.9	33.6	29.4	34.9	31.3	29.9	25.2	24	30.7	33.7	26.2	23.1	35.4	23	33.2	29.1	29.9	34.5	34.1	32	32.7	29.7	29.2	31.5
Methionine	15.1	17.5	16.1	16.9	19.8	12.1	14.3	16.4	15.4	20.5	17.5	15.2	19.8	17.9	19	18.8	19.7	6.8	19.4	20	20.6	18	23.7	19.2	16.2	15.1	17.8	17.9	20.4	16.8	18.1	16.9	17.3	13.9	20.2	18	20	17.1	23.6	13.8	12.6	23.8	19.4	20.9	19.6
O-Acetylcarnitine	3.9	4	4.1	4.4	0.9	0.9	5.6	6	4.1	0.6	0.6	4	5.8	1.8	0.6	5.4	1.8	0.8	5.3	2.3	3.9	2.5	4.3	1.4	4.6	1	2.6	3.2	3.6	1.1	0.7	3.5	4.5	1.1	1.2	0.8	2.7	4.1	5.1	4.6	0.9	4.5	2.1	1.1	0.9
O-Acetylcholine	2.4	0.4	2.6	1	2.6	1	1	3.6	2.2	2.4	2	3.9	2.5	0.7	3.1	2.6	1	2.3	2.9	3.5	2.8	2.2	1.6	0.6	1.9	3	1.8	4.9	3	3	1.3	2.7	0.8	1.6	1.1	1.5	5.2	5.7	3.5	4.9	1.1	1	1.7	1.4	3.5
O-Phosphocholine	2.3	1.4	1.8	1.8	0.7	2.9	2.9	0.7	2.8	0.5	0.6	0.9	0.7	1.8	1.2	1.6	1.1	1.1	0.7	1.6	0.6	1.4	3.2	1.7	1.6	2.8	2.1	2.1	1.9	2.7	0.8	0.9	2.2	2.1	2.5	2.4	1.2	2	2.8	1.8	2.3	2.2	2.9	2.3	0.8
Phenylalanine	33	28.4	31.1	32.3	34	39	34.1	38.3	35.2	30.2	30.7	34.7	32.2	33.7	39.1	35.3	38	30.5	37.8	38.3	31.8	35.3	41.9	35.6	35.4	22	16.6	16.8	22.8	31.4	34	21	22.7	24.9	14.9	20.5	13	17	17.3	28.4	27	37.2	42.2	30.7	25.1
Pyruvate	2.1	0.4	0.6	1.3	2.7	0.5	1.1	0.7	1.3	1.3	2.8	1.5	0.8	0.8	1.4	1.8	1.5	1.2	2.9	1.4	1.1	0.6	0.7	2.3	1.1	1.7	0.8	1.1	0.8	1.5	1.7	1.5	0.9	1.5	1.6	1.4	1.4	1.3	2.4	1.5	2.3	1.7	1.4	1	1
Succinate	2.3	4	3.4	2.9	3.6	3.6	2.2	1.5	1.2	3.8	2.7	2.4	2.5	3.1	2.9	2.9	3.9	2	2.8	3.7	4.2	3	2.5	4.5	2.9	1.8	2.8	3.2	3.9	3.9	2.6	3.5	2	2.6	3.4	2.3	3.5	2	3	3.2	3.3	2.9	5.2	3.1	3.7
Syringate	1.8	1.4	1	0.8	1.7	1.1	1.4	1.3	1.8	1	1.1	0.5	1	0.8	1.5	3	0.4	1.3	1.9	0.5	2.2	1.9	1.2	1.1	0.8	1.9	1	1.6	2.2	1.5	0.9	1.9	1.4	1.7	0.9	2.2	1.3	1.3	2.3	0.9	1.4	2.1	2.8	1.6	1.8
Threonine	11.2	6.8	7.9	8.8	11.4	9.7	15.9	9.3	13.3	11.7	11.1	11.8	8	11.9	9.5	11.1	10.5	10.7	7.4	7.4	5.5	5.3	10.7	6.7	9.8	9.6	10.8	14.1	7.3	12.4	5.9	10.4	11.4	11.4	13.5	9.7	13.7	18	15.8	8	6.7	13.5	9.1	8.3	4.4
Trimethylamine N-oxide	2	3.3	3.3	2.3	4	2.6	2.7	2	4.1	2.6	2.8	3.6	2.3	1.6	3.3	1.9	1.7	2.4	1.8	1.9	2.8	2.1	3.1	2.4	4.6	5.2	3.5	4.2	2.5	3.7	1.7	3.2	3.7	4.2	3.2	3.1	3.1	5.6	3.4	2	3.3	2.8	2.2	1.9	0.6
Valine	17.2	17.9	14.3	17.4	5	19.4	20.4	17	15.9	21.8	19.6	16.9	14.9	17.2	18.3	17	19.1	13	19.2	21.3	17.9	21.4	22.9	18.8	17.9	19.9	20.6	18.1	22.2	20.2	16.9	14.2	20.6	17.6	17.8	15.9	18.2	19.5	26.1	18.2	21.5	23.8	21.4	17.8	20.4
sn-Glycero-3-phosphocholine	2.5	2.4	2.5	1.7	2.1	2.4	2.8	2.6	2.4	2.5	2.3	2	2.1	1.7	2.3	2	2.1	2	3.1	2.2	2.3	1.9	2.8	2	1.4	3.5	2.4	2.7	2.9	3.1	2.7	2.2	2.5	2.5	2.9	2.7	2.4	2.7	2.8	2.3	2.5	3.1	2.8	2.8	2.8