#METABOLOMICS WORKBENCH lafrano_20211013_133024 DATATRACK_ID:2886 STUDY_ID:ST001948 ANALYSIS_ID:AN003170 PROJECT_ID:PR001235
VERSION             	1
CREATED_ON             	October 13, 2021, 8:49 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolites Associated with Gestational Diabetes in Plasma
PR:PROJECT_SUMMARY               	Gestational diabetes mellitus (GDM) significantly increases maternal and fetal
PR:PROJECT_SUMMARY               	health risks, but factors predictive of GDM are poorly understood. Plasma
PR:PROJECT_SUMMARY               	metabolomics analyses were conducted in early pregnancy to identify potential
PR:PROJECT_SUMMARY               	biomarkers for early prediction of Gestational Diabetes Mellitus (GDM).
PR:PROJECT_SUMMARY               	Sixty-eight pregnant women with overweight/obesity from a clinical trial of a
PR:PROJECT_SUMMARY               	lifestyle intervention were included. Participants who developed GDM (n=34; GDM
PR:PROJECT_SUMMARY               	group) were matched on treatment group, age, body mass index, and ethnicity with
PR:PROJECT_SUMMARY               	those who did not develop GDM (n=34; Non-GDM group). Blood draws were completed
PR:PROJECT_SUMMARY               	early in pregnancy (10-16 weeks). Plasma samples were analyzed by UPLC-MS using
PR:PROJECT_SUMMARY               	three metabolomics assays.
PR:INSTITUTE                     	Cal Poly St. Univ., San Luis Obispo
PR:DEPARTMENT                    	Food Science and Nutrition
PR:LABORATORY                    	Cal Poly Metabolomics Service Center
PR:LAST_NAME                     	La Frano
PR:FIRST_NAME                    	Michael
PR:ADDRESS                       	CALIFORNIA POLYTECHNIC STATE UNIVERSITY, 1 GRAND AVE, SAN LUIS OBISPO, CA,
PR:ADDRESS                       	93407, USA
PR:EMAIL                         	mlafrano@calpoly.edu
PR:PHONE                         	7143602022
PR:FUNDING_SOURCE                	NHLBI; HL114377, California State University Agricultural Research Institute
PR:FUNDING_SOURCE                	18-03-011,
#STUDY
ST:STUDY_TITLE                   	Metabolites Associated with Gestational Diabetes in Plasma
ST:STUDY_TYPE                    	Case:Control ancillary analysis of RCT
ST:STUDY_SUMMARY                 	"Gestational diabetes mellitus (GDM) significantly increases maternal and fetal
ST:STUDY_SUMMARY                 	health risks, but factors predictive of GDM are poorly understood. Plasma
ST:STUDY_SUMMARY                 	metabolomics analyses were conducted in early pregnancy to identify potential
ST:STUDY_SUMMARY                 	biomarkers for early prediction of Gestational Diabetes Mellitus (GDM).
ST:STUDY_SUMMARY                 	Sixty-eight pregnant women with overweight/obesity from a clinical trial of a
ST:STUDY_SUMMARY                 	lifestyle intervention were included. Participants who developed GDM (n=34; GDM
ST:STUDY_SUMMARY                 	group) were matched on treatment group, age, body mass index, and ethnicity with
ST:STUDY_SUMMARY                 	those who did not develop GDM (n=34; Non-GDM group). Blood draws were completed
ST:STUDY_SUMMARY                 	early in pregnancy (10-16 weeks). Plasma samples were analyzed by UPLC-MS using
ST:STUDY_SUMMARY                 	three metabolomics assays. "
ST:INSTITUTE                     	California Polytechnic State University
ST:DEPARTMENT                    	Food Science and Nutrition
ST:LABORATORY                    	Cal Poly Metabolomics Service Center
ST:LAST_NAME                     	La Frano
ST:FIRST_NAME                    	Michael
ST:ADDRESS                       	CALIFORNIA POLYTECHNIC STATE UNIVERSITY, 1 GRAND AVE
ST:EMAIL                         	mlafrano@calpoly.edu
ST:PHONE                         	18057566233
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	68
ST:NUM_FEMALES                   	68
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	10019	B66	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 66; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 66; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 66
SUBJECT_SAMPLE_FACTORS           	10026	B29	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 29; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 29; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 29
SUBJECT_SAMPLE_FACTORS           	10035	B51	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 51; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 51; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 51
SUBJECT_SAMPLE_FACTORS           	10042	B65	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 65; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 65; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 65
SUBJECT_SAMPLE_FACTORS           	10074	B25-REPAVG	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 25 -REPAVG; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 25 -REPAVG; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 25 -REPAVG
SUBJECT_SAMPLE_FACTORS           	10116	B36	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 36; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 36; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 36
SUBJECT_SAMPLE_FACTORS           	10137	B73	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 73; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 73; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 73
SUBJECT_SAMPLE_FACTORS           	10163	B40-REPAVG	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 40 -REPAVG; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 40 -REPAVG; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 40 -REPAVG
SUBJECT_SAMPLE_FACTORS           	10171	B26	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 26; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 26; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 26
SUBJECT_SAMPLE_FACTORS           	10214	B60	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 60; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 60; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 60
SUBJECT_SAMPLE_FACTORS           	10279	B44	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 44; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 44; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 44
SUBJECT_SAMPLE_FACTORS           	10280	B54	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 54; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 54; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 54
SUBJECT_SAMPLE_FACTORS           	10298	B69	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 69; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 69; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 69
SUBJECT_SAMPLE_FACTORS           	10312	B74	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 74; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 74; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 74
SUBJECT_SAMPLE_FACTORS           	10383	B12-REPAVG	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 12 -REPAVG; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 12 -REPAVG; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 12 -REPAVG
SUBJECT_SAMPLE_FACTORS           	10396	B13	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 13; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 13; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 13
SUBJECT_SAMPLE_FACTORS           	10429	B5	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 5; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 5; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 5
SUBJECT_SAMPLE_FACTORS           	10438	B56	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 56; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 56; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 56
SUBJECT_SAMPLE_FACTORS           	10440	B42	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 42; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 42; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 42
SUBJECT_SAMPLE_FACTORS           	10493	B50	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 50; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 50; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 50
SUBJECT_SAMPLE_FACTORS           	10543	B45	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 45; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 45; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 45
SUBJECT_SAMPLE_FACTORS           	10589	B70	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 70; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 70; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 70
SUBJECT_SAMPLE_FACTORS           	10625	B67	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 67; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 67; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 67
SUBJECT_SAMPLE_FACTORS           	10656	B8	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 8; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 8; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 8
SUBJECT_SAMPLE_FACTORS           	10706	B2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 2; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 2; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 2
SUBJECT_SAMPLE_FACTORS           	10747	B24	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 24; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 24; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 24
SUBJECT_SAMPLE_FACTORS           	10768	B41	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 41; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 41; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 41
SUBJECT_SAMPLE_FACTORS           	10799	B53	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 53; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 53; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 53
SUBJECT_SAMPLE_FACTORS           	10845	B55	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 55; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 55; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 55
SUBJECT_SAMPLE_FACTORS           	10866	B62	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 62; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 62; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 62
SUBJECT_SAMPLE_FACTORS           	10878	B39	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 39; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 39; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 39
SUBJECT_SAMPLE_FACTORS           	10976	B23	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 23; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 23; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 23
SUBJECT_SAMPLE_FACTORS           	10982	B47	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 47; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 47; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 47
SUBJECT_SAMPLE_FACTORS           	11027	B21	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 21; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 21; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 21
SUBJECT_SAMPLE_FACTORS           	11062	B16	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 16; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 16; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 16
SUBJECT_SAMPLE_FACTORS           	11070	B4	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 4; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 4; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 4
SUBJECT_SAMPLE_FACTORS           	11089	B57	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 57; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 57; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 57
SUBJECT_SAMPLE_FACTORS           	11101	B34	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 34; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 34; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 34
SUBJECT_SAMPLE_FACTORS           	11193	B7	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 7; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 7; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 7
SUBJECT_SAMPLE_FACTORS           	11210	B49	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 49; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 49; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 49
SUBJECT_SAMPLE_FACTORS           	11275	B33	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 33; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 33; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 33
SUBJECT_SAMPLE_FACTORS           	11321	B18	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS Brown 18; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS Brown 18; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS Brown 18
SUBJECT_SAMPLE_FACTORS           	80022	C41	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 41; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 42; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 43
SUBJECT_SAMPLE_FACTORS           	80080	C1-REPAVG	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 1 -REPAVG; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 1 -REPAVG; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 1 -REPAVG
SUBJECT_SAMPLE_FACTORS           	80098	C10	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 10; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 10; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 10
SUBJECT_SAMPLE_FACTORS           	80149	C19	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 19; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 19; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 19
SUBJECT_SAMPLE_FACTORS           	80165	C28	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 28; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 28; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 28
SUBJECT_SAMPLE_FACTORS           	80183	C29	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 29; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 29; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 29
SUBJECT_SAMPLE_FACTORS           	80203	C2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 2; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 2; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 2
SUBJECT_SAMPLE_FACTORS           	80219	C4	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 4; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 4; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 4
SUBJECT_SAMPLE_FACTORS           	80242	C12	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 12; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 12; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 12
SUBJECT_SAMPLE_FACTORS           	80288	C24	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 24; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 24; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 24
SUBJECT_SAMPLE_FACTORS           	80337	C20	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 20; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 20; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 20
SUBJECT_SAMPLE_FACTORS           	80359	C13	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 13; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 13; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 13
SUBJECT_SAMPLE_FACTORS           	80513	C5	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 5; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 5; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 5
SUBJECT_SAMPLE_FACTORS           	80521	C39	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 39; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 39; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 39
SUBJECT_SAMPLE_FACTORS           	80566	C21	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 21; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 21; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 21
SUBJECT_SAMPLE_FACTORS           	80597	C11	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 11; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 11; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 11
SUBJECT_SAMPLE_FACTORS           	80634	C17	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 17; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 17; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 17
SUBJECT_SAMPLE_FACTORS           	80652	C18	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 18; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 18; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 18
SUBJECT_SAMPLE_FACTORS           	80815	C32	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 32; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 32; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 32
SUBJECT_SAMPLE_FACTORS           	80870	C31	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 31; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 31; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 31
SUBJECT_SAMPLE_FACTORS           	80891	C43	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 43; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 43; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 43
SUBJECT_SAMPLE_FACTORS           	80986	C35	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 35; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 35; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 35
SUBJECT_SAMPLE_FACTORS           	81111	C23-REP AVG	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 23 -REP AVG; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 23 -REP AVG; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 23 -REP AVG
SUBJECT_SAMPLE_FACTORS           	81124	C14	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 14; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 14; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 14
SUBJECT_SAMPLE_FACTORS           	81218	C40	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 40; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 40; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 40
SUBJECT_SAMPLE_FACTORS           	81315	C30	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	RAW_FILE_NAME=20190801 SURP GDM LIPIDOMICS CP 30; RAW_FILE_NAME=20190729 SURP GDM METABOLOMICS CP 30; RAW_FILE_NAME=20190801 SURP GDM AMINOMICS CP 30
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood samples (plasma) were collected from participants with GDM and non-GDM
CO:COLLECTION_SUMMARY            	affected pregnancies during 10-16 weeks gestation (GDM for GDM cases and Non-GDM
CO:COLLECTION_SUMMARY            	for control cases).
CO:COLLECTION_PROTOCOL_FILENAME  	La_Frano_Treatment_Protocol_v1.pdf
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	"This was a secondary analysis using samples from the Healthy
TR:TREATMENT_SUMMARY             	Beginnings/Comienzos Saludables Study, a randomized clinical trial (RCT) that is
TR:TREATMENT_SUMMARY             	part of the Lifestyle Interventions for Expectant Moms (LIFE-Moms) Consortium
TR:TREATMENT_SUMMARY             	(Phelan et al., 2018). This RCT focused on the outcomes of behavior lifestyle
TR:TREATMENT_SUMMARY             	change on weight gain during gestation. Samples were acquired from two study
TR:TREATMENT_SUMMARY             	sites: California Polytechnic State University, San Luis Obispo, California and
TR:TREATMENT_SUMMARY             	Miriam Hospital with Women and Infants Hospital in Providence, Rhode Island.
TR:TREATMENT_SUMMARY             	This trial was registered as NCT01545934. Eligibility consisted of being 9-16
TR:TREATMENT_SUMMARY             	weeks gestational age, BMI (in kg/m2) ≥ 25 upon study entry height and weight,
TR:TREATMENT_SUMMARY             	English or Spanish speaking, age ≥ 18 years old, and singleton pregnancy.
TR:TREATMENT_SUMMARY             	Participants were excluded if glycated hemoglobin ≥ 6.5, reported major health
TR:TREATMENT_SUMMARY             	diseases, substance abuse, undergoing treatment for serious psychological
TR:TREATMENT_SUMMARY             	disorders, had contradictions to aerobic exercise, or who had repeated no-shows
TR:TREATMENT_SUMMARY             	or loss of contact during screening. Participants were randomly assigned to two
TR:TREATMENT_SUMMARY             	different intervention methods. Group one received enhanced usual care, which
TR:TREATMENT_SUMMARY             	represented the control group. Group two had a multi-component lifestyle
TR:TREATMENT_SUMMARY             	intervention, which included diet, exercise, and behavioral change. Data was
TR:TREATMENT_SUMMARY             	collected throughout pregnancy, including blood samples, diet assessment, and
TR:TREATMENT_SUMMARY             	clinic measured GDM diagnosis. Blood samples were taken between gestational
TR:TREATMENT_SUMMARY             	weeks 10-16. Since the multi-component lifestyle intervention showed no
TR:TREATMENT_SUMMARY             	statistically significant effect on GDM occurrence (p=0.7) (Phelan et al.,
TR:TREATMENT_SUMMARY             	2018), the samples used for this secondary analysis are from both the control
TR:TREATMENT_SUMMARY             	and treatment groups. There were a total of 34 GDM cases that were collected
TR:TREATMENT_SUMMARY             	from the California (n=13) and Rhode Island (n=21) study sites. Samples for 34
TR:TREATMENT_SUMMARY             	GDM cases were matched to 34 healthy controls prior to metabolomics analysis
TR:TREATMENT_SUMMARY             	based on age, study entry body mass index (BMI), ethnicity, study site, and
TR:TREATMENT_SUMMARY             	treatment. The two groups did not differ in weight gain from entry to 26 weeks."
TR:TREATMENT_PROTOCOL_FILENAME   	La Frano Treatment Protocol v1
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. 25 µL of plasma were added to 1.5 mL tubes before the addition of 10 µL of
SP:SAMPLEPREP_SUMMARY            	1 µM internal standard solution, followed by 750 µL chilled methanol. 2.
SP:SAMPLEPREP_SUMMARY            	Samples were vortexed 30 seconds prior to being centrifuged at 15,000 x G for 10
SP:SAMPLEPREP_SUMMARY            	min. 3. The supernatant was transferred to 1.5 mL high performance liquid
SP:SAMPLEPREP_SUMMARY            	chromatography (HPLC) amber glass vials, dried by centrifugal vacuum
SP:SAMPLEPREP_SUMMARY            	evaporation, and reconstituted in 100 µL 3:1 acetonitrile:methanol solution
SP:SAMPLEPREP_SUMMARY            	with an internal standard [12-[(cyclohexylamino) carbonyl]amino]-dodecanoic acid
SP:SAMPLEPREP_SUMMARY            	(CUDA)] solution. 4.The reconstituted solution was vortexed 30 seconds and
SP:SAMPLEPREP_SUMMARY            	placed on ice for 10 minutes. 5. The solution was then centrifuged at 10,000 x G
SP:SAMPLEPREP_SUMMARY            	for 3 minutes after being transferred to microfilter tubes. 6. The supernatant
SP:SAMPLEPREP_SUMMARY            	was transferred to a HPLC vial to be analyzed using the UPLC-MS.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	La_Frano_Lab_Methods_Doc_v8.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	Phenomenex Luna NH2 (150 x 2.1mm, 3um)
CH:METHODS_FILENAME              	La_Frano_Lab_Methods_Doc_v8.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	La_Frano_Lab_Methods_Doc_v8.pdf
AN:ACQUISITION_PARAMETERS_FILE   	La_Frano_Lab_Methods_Doc_v8.pdf
AN:PROCESSING_PARAMETERS_FILE    	La_Frano_Lab_Methods_Doc_v8.pdf
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 4000 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Please see lab methods file.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak Area
MS_METABOLITE_DATA_START
Samples	B66	B29	B51	B65	B25-REPAVG	B36	B73	B40-REPAVG	B26	B60	B44	B54	B69	B74	B12-REPAVG	B13	B5	B56	B42	B50	B45	B70	B67	B8	B2	B24	B41	B53	B55	B62	B39	B23	B47	B21	B16	B4	B57	B34	B7	B49	B33	B18	C41	C1-REPAVG	C10	C19	C28	C29	C2	C4	C12	C24	C20	C13	C5	C39	C21	C11	C17	C18	C32	C31	C43	C35	C23-REP AVG	C14	C40
Factors	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):2	Species:Human | Case-Control:No_GDM | Time:1st Trimester | Treatment (1=control, 2=treatment):1
alpha-Aminoadipic acid	80606.03843	264284.5787	367798.2488	93690.256	363673.3461	199238.9587	122923.0486	87949.67988	332992.2285	93912.21822	520963.0056	59940.70668	70607.773	62787.13569	483751.8747	504524.7462	303761.903	98244.06977	97293.82342	257484.8973	469872.2311	124272.6805	75819.63966	790168.1826	896634.3396	475239.9616	75643.76527	116738.1034	95329.07505	79450.03444	96491.7283	404579.9062	448509.5169	223666.3591	269520.0557	376849.7169	93210.46057	197545.2516	385138.2178	216588.7464	210036.0847	332938.3167	45055.71957	711724.6844	912684.1277	916695.4884	456642.9922	989935.6283	1673379.115	3908171.387	2898186.957	3907639.106	4821997.493	4246327.849	5011118.73	623583.5295	6724341.81	6246594.653	11400222.26	9416421.426	1757618.839	1917276.541	266353.9788	3393693.681	197701.7677	16859381.58	3499721.364
2-Hydroxyglutaric acid	42901.50616	168574.7165	205894.935	42864.40348	145122.238	132165.3606	51837.86248	15233.82818	140508.0775	40948.8957	126943.4573	86519.8196	52168.12042	43302.10817	155451.3057	205293.1104	141328.5281	66843.81496	25207.00629	134652.3715	138920.2055	10599.91899	65391.15727	161844.8341	171658.2515	121535.7028	26427.92265	45734.13636	25174.23672	50497.86334	23288.06085	169946.9215	960798.3097	92535.67892	107565.5493	241588.3543	47751.63658	145116.472	154798.4982	150875.7416	155104.7155	140338.5416	27464.41652	323793.0962	326700.8945	178655.9736	143628.0549	164925.5596	388488.8036	294047.895	249237.2876	248887.7502	169095.7634	223700.004	178059.1887	36727.70318	190039.5693	331175.7156	264213.5944	187064.8174	25883.59953	25486.20658	31639.48867	34972.52408	239212.3801	228001.5548	40370.92353
4-Pyridoxic acid	175892.5537	339787.0043	261722.9014	193601.6308	857074.6177	444671.6417	960256.4345	98697.44393	385273.7895	510276.206	274647.6776	486509.7836	543996.3072	186726.3769	479530.7063	218327.1174	289709.7923	5243043.742	70146.58142	193860.6674	307883.8046	109742.8567	1032138.55	545887.5629	465263.7219	85402.34185	222289.0665	1504643.624	300039.5069	406394.3749	70325.58003	242673.1142	1066517.164	325914.3831	12998505.68	227826.1575	572833.8579	750511.0654	307529.5389	347103.751	291620.4268	481195.2601	253199.341	334397.6168	86906.69781	192105.8581	245204.3527	1121583.469	469946.8537	263286.5013	200072.7901	221835.9723	394617.8386	325027.1111	200278.693	81940.38876	1329941.77	143762.7574	593520.8765	376747.6434	58250.82576	126856.7972	151026.0469	451322.8538	248391.8533	285348.0616	275988.1619
Adenine	102434.0513	162580.1033	100490.6861	102457.4956	101888.0302	104619.1168	66306.89274	44600.00075	156851.8787	88922.40068	107111.0883	90369.56924	97770.46871	73825.82858	126457.3865	99916.59064	112114.6333	99596.96338	60303.95582	70378.91941	111637.3605	40300.32417	70207.77061	184505.5032	124315.9396	158540.0643	55288.01991	116756.1408	73279.17012	82456.039	45114.31556	123734.0059	184888.7278	104342.7639	137715.4112	86576.80638	96017.32965	79590.00435	104002.9612	102414.8099	71669.8218	188761.9568	134623.8291	210785.2905	141680.1117	119260.5496	95259.34477	106133.5755	182957.4026	242976.2699	123693.7603	187274.2096	148826.1945	79507.93872	139341.3919	105178.8127	186065.9564	175787.7529	176030.9474	122066.6284	97329.32344	88992.9227	98085.06776	90764.33204	129625.5056	161659.2536	69741.86929
ADP	42145.88514	31378.52534	34934.22559	34764.92097	46356.44458	29864.30831	30752.39802	16626.05757	66868.51121	29111.98931	50699.70401	35216.55287	31330.20259	22547.12699	47437.00593	27298.406	21554.01517	43025.36158	12537.28563	14388.21492	28035.90761	11718.2342	28191.45254	39117.65971	36744.88706	28746.38485	30143.90807	51818.78941	25876.51457	27359.36015	46725.95093	44699.27623	44289.54525	39448.02889	47969.5133	27847.96924	22260.48094	35488.4712	26098.28461	32970.42211	30559.17552	29386.54346	27502.12946	39775.37123	34831.45401	40600.75712	23257.53657	22471.34261	33388.23421	40606.67825	31805.50371	59038.76763	68840.95445	40810.9795	33473.74484	31398.47026	59705.08363	28358.75891	67662.76222	17034.47618	25050.16613	28727.04954	21332.34267	38508.70645	33395.85247	42623.66936	55707.2688
AMP	4764.407592	7445.533112	4475.374299	3225.718004	9034.158572	13573.93013	3261.880335	2668.280323	8982.42418	3316.359228	3568.660993	12927.25572	5080.719223	4364.123384	4452.847066	13897.88276	10547.42244	5061.613335	2161.699216	8617.351088	14255.27868	1352.039178	4628.714572	23285.50396	8703.104355	16881.13967	11462.19284	8425.009962	2070.230444	5375.964371	3056.526076	5096.694005	312168.1053	13445.60836	9492.207112	5221.449353	2428.488128	2534.418789	5654.64705	5756.864824	4206.034603	2490.509315	5810.59319	12435.73969	5301.689205	10278.79965	6130.670609	2992.352864	12449.14492	20059.40348	15658.84554	19117.01426	14409.41851	8565.660269	4782.991308	4651.435944	4404.577439	7823.549932	6999.651955	4258.571611	1138.706318	8726.612273	3310.126199	4279.159966	7549.327397	4060.05441	5750.414614
Adipic acid	753988.2902	402318.9116	349566.4289	764479.1998	301340.849	282649.4266	920609.3785	456294.2488	416276.6058	1002864.557	268712.1182	972347.2764	909768.3892	818332.3515	345510.6899	336442.5664	311971.8084	1014344.689	405887.5334	312748.2744	235311.6045	483281.0123	720679.3457	478126.3097	300422.5989	316018.9059	421164.9419	822176.7879	861810.0877	574705.0557	504958.0189	279887.4102	344536.4163	366957.7344	359814.8769	371334.1348	1001243.149	229639.2841	487680.9511	202081.6773	210556.6854	350027.9478	656402.8768	579379.481	512506.1458	486455.2749	244091.0022	240311.9662	534199.9687	592953.267	264817.199	470243.808	506276.9958	246173.2323	424376.0834	486967.6071	302650.3	428611.7518	521412.0295	346469.8948	627369.0701	845258.1724	1016872.638	874958.3705	372869.4101	390252.7162	923257.7079
sn-Glycero-3-phosphate	128996.3813	87619.672	49800.59618	109430.6473	71181.58065	74620.8833	59195.84311	72627.21254	42634.15987	84064.8886	24608.85659	73308.67798	114338.2221	92006.77033	112885.9736	173211.8955	95943.16468	221005.6847	128022.0839	134730.7849	44401.66352	337005.8956	152735.8296	69977.09671	60324.66964	92408.35038	138393.5039	141639.1496	192918.8141	222338.5211	136675.0114	65112.90679	107635.9405	96664.67854	151584.6682	72206.69832	119759.4389	105246.5495	81672.87156	112799.7105	142685.4994	116606.7867	142272.057	133536.6606	51001.6555	107105.9182	51227.09792	105950.1214	66577.43421	171605.3391	44254.54375	47867.97496	103589.3925	75516.10442	83216.44736	156192.3026	164290.9748	34621.39504	113450.4693	91429.70024	98150.82692	89918.15291	115481.8107	86760.41839	121462.9578	35858.02336	112825.4034
2-Hydroxybutyric acid	3411841.424	1909755.251	737038.1277	1258959.97	903402.5383	728970.5508	3021969.347	1788896.121	886000.5343	1615646.22	1024989.305	3428111.019	1920799.956	1990284.926	1790267.888	1744869.518	1360133.793	1773084.766	1734781.175	705059.2439	1492321.136	1204356.212	1654733.162	2111763.897	1287403.539	1206875.391	2041913.442	2539809.234	2307526.612	1679854.505	951164.291	1732535.078	2224431.671	1037888.351	1252016.748	1632005.646	2311803.701	1165601.541	1884860.726	1691637.675	1503325.97	1442239.952	2688969.697	1657414.37	2274850.123	2890480.589	2007923.364	1834712.051	2073357.742	1419227.219	2008619.719	2538590.536	1123006.643	1288968.173	2255206.111	1103753.599	1748591.792	1326008.966	2211772.273	1411438.286	3915551.399	2093027.085	1836878.957	4646552.084	1426757.139	1103363.018	1109507.511
Oxoglutaric acid	1036768.903	683207.3514	712055.1025	1054591.661	928376.3136	836543.0202	1223698.542	657358.161	1129078.974	1210865.517	868193.5241	1238735.396	1307129.368	1008357.073	781427.0625	1033730.234	1062372.162	1322088.279	471800.4739	1183175.642	1389009.506	616724.6158	968216.7698	569197.5786	307159.9723	707832.1919	561105.0561	1141233.165	879826.4645	770730.7278	707547.521	1274901.501	1176652.636	1135736.245	893395.9664	695976.1937	1184910.779	906535.8219	1117217.27	1421803.668	1083302.474	1037996.32	857681.1133	4157308.376	1984330.075	1316734.403	1183705.614	852586.7878	5152608.77	4507476.965	1288520.984	1310778.756	894023.6257	1017164.759	885690.4901	667868.7875	1498177.628	1280112.88	1075151.589	1337358.215	733589.4594	1049291.284	1156658.147	1320807.538	958535.6163	841017.7209	1074314.078
3-Hydroxybutyric acid	2628433.745	406000.9693	142343.7486	160725.2258	134394.5917	506770.676	1287072.472	598789.0854	133582.2443	436939.6677	364243.6715	1435817.204	554507.3039	506535.7867	283245.8141	1556874.098	688448.3223	784273.5403	289876.4577	236860.4823	633498.8614	347817.0836	853679.6178	427047.9099	63654.58364	264872.587	568076.9608	1982586.881	568056.4071	615935.0669	210918.2195	617968.3915	775049.2681	107637.1899	329468.0015	489544.9868	599645.9468	157602.1805	424261.5154	364932.0864	461932.3622	199685.1222	1154679.975	391556.989	366285.56	1080813.58	867728.8983	1043013.974	808718.1361	242135.0038	998768.623	726582.6723	107236.9187	172490.2021	703751.0684	103514.5373	328327.0309	704640.7056	321346.0669	785977.6639	948870.0111	518439.9229	246533.9033	3613034.467	234133.2278	408766.9203	173635.659
Citric acid	1950378.336	416941.0773	396255.3501	1104537.075	455002.1211	362450.0666	2881671.97	2153109.098	362307.7653	1414424.322	334201.5631	2702319.552	1320167.063	1972065.074	498869.6415	811752.0108	609794.9719	1608935.142	1120613.241	364339.4398	1125168.506	819302.7877	1369111.482	890929.4145	420360.9462	484397.8939	1003642.756	1362912.314	1374975.768	1455846.239	1032099.088	798021.4723	599230.974	254931.842	446140.2839	886139.6133	1608057.826	513362.1872	652786.6929	404528.6623	350959.0257	289831.6108	2793444.526	547353.2346	848040.1787	653659.7746	827532.0278	474652.5891	862175.09	739038.5309	848191.0814	799572.8739	241203.3663	718050.1973	648956.8829	1817605.809	397264.6889	441997.6058	260109.2141	424131.2631	1244535.275	2616200.243	902385.9304	1382988.18	583734.6622	248640.0753	3462053.544
3'-CMP	22008.85997	12232.43743	9570.845777	13977.72632	9564.387018	7239.416219	14909.96081	2463.01726	13972.85433	20267.34047	2953.604599	12036.28116	6350.603648	20728.96698	12455.45493	17372.94264	5503.132449	15184.68225	11671.74333	6224.166035	4061.744402	7211.580557	7574.554304	13038.97885	15954.99573	15514.19061	2123.089809	6319.252367	10348.25569	3721.791715	11788.24078	3259.454782	151670.9987	8466.299999	10493.2692	13923.73274	10522.77886	10408.52922	11310.24705	2093.43049	4297.473714	13447.29969	8522.229064	18307.84935	9278.42354	17474.04703	13289.82423	10474.19851	15280.18868	18590.1126	18106.0735	6185.151551	20812.01582	10076.92085	7439.603336	9690.952224	16181.41882	10267.72712	13998.03075	11829.67597	9028.585832	6545.324243	9194.811051	8534.788503	19784.17632	10654.89583	11500.89702
Dihydroxyacetone phosphate	6961.539403	4747.368735	5437.473933	10393.72852	3392.987561	5933.429733	5167.995459	789.6902175	6487.596771	4033.404871	5906.64845	9807.51592	3832.430233	7999.901618	19834.2315	9447.838551	10087.60597	7570.064667	1360.139869	14362.428	7257.640342	3118.384279	8957.765741	19085.10835	15469.51735	7341.200031	3383.12376	12638.35917	10348.95725	10751.28419	2369.208516	4427.930105	12517.56406	5731.941857	6716.607357	14273.76809	11735.37349	7503.27334	16086.19635	12560.52148	13369.62079	11180.39731	4259.842734	22464.492	33130.76664	17472.65908	7002.917123	11376.13568	15309.54724	20250.55622	18105.37136	12965.79041	20807.69578	20182.21791	24409.31144	17443.22009	20274.12741	24445.35482	52494.32595	41629.124	29603.85576	38546.01954	21332.1098	47067.19705	7970.383142	52240.10512	43809.7545
SUM_fructose_glucose_galactose	22589291.27	24959678.97	21748650.66	20060414.68	18996833.9	17883588.74	17770362.35	23408175.63	19980578.28	17908822.5	23419414.66	15601117.26	18012125.46	22222959.24	24197931.09	26514297.13	21739781.09	21479655.57	21797664.3	20062153.65	17533614.61	18349919.92	17176550.5	27494719.22	22687506.92	20925786.64	18793498.62	19241323.6	16353448.77	17934085.95	20248217.26	23386236.73	22373353.96	20905603.14	17924100.36	30793050.14	25482505.86	21597604.69	24736745.8	18792716.8	16690326.32	17545069.71	24714573.14	31916329.3	32149813.59	32595084.59	25731709.63	24879263.35	39537654	36656692.58	30043356.52	25679647.61	19939871.5	23273672.26	24851407.18	24306354.67	25006916.01	31486416.89	32035369.69	21519529.41	22116577.79	24131521.4	21353546.58	18830749.74	25193143.03	29518418.32	19233621.43
SUM_fumarate_maleate	1218454.929	179688.5943	143816.417	1501941.01	255163.9401	149820.0383	1720582.051	1115247.143	300496.8414	1460400.459	213953.1663	1742308.348	1841133.835	1115099.665	153568.1639	129292.2251	146617.8019	1603856.446	1057588.587	282680.6765	259479.8347	1402060.639	1800381.156	163422.9862	99609.18188	174131.8783	1156909.725	1257874.524	1226377.247	1599390.087	1234735.754	214014.5493	964705.5008	153387.7947	233007.061	32986.45536	1512283.42	91719.62282	40969.12438	123442.7434	270385.2961	125984.9464	1061936.74	3244345.351	3913900.134	224779.7981	206378.2656	232085.8047	5509382.714	5077670.878	286541.8319	255097.1622	292389.4456	189118.631	2003273.666	1017794.312	340915.9137	141991.6678	110051.3758	271929.881	872905.4893	929172.7611	990334.1924	1714002.145	283218.143	262972.5262	1009199.116
Glycocholic acid	21255.63786	112214.645	79436.05419	26163.71008	89602.05146	141176.8027	149102.0004	13341.35466	62377.20377	28004.415	75311.77999	33436.06372	12278.12601	77096.09893	37364.87602	107709.6921	52738.65369	127376.0315	16860.42917	87134.48994	78404.07459	33801.98422	113181.6011	40050.1032	33841.20989	56122.34762	7641.949794	97735.06743	15180.35231	40523.05447	6550.147004	102432.5725	72720.8812	20916.26284	56962.37433	57003.26311	42088.5844	56773.30292	36540.04431	423901.1076	62074.25807	263492.1382	25177.97575	303408.6715	100282.2646	372562.482	125740.7053	115707.4554	114310.3645	77296.5323	131636.9393	68593.82449	34687.69689	156690.1482	142412.0034	10465.89641	83137.24498	70894.55015	345876.8971	51571.27366	32639.85821	27271.51377	65833.41739	63325.03465	61432.48019	172522.6169	15094.84042
SUM_glycodeoxycholate_glycochenodeoxycholate	169520.7965	703106.1784	498634.4291	166297.8697	700699.9135	241181.3536	285629.4955	111865.4834	299920.0412	240998.7271	246117.8988	285753.476	60544.77917	607749.0207	252282.7243	938574.5789	177928.7969	1318233.106	94246.60524	576426.4465	390131.0613	337582.4085	316452.1012	115953.0765	95247.13663	131416.1139	78969.06218	559914.8279	51748.92327	324634.2969	98253.31103	345470.6271	259726.1253	215139.9013	264834.3538	332868.6587	642333.0938	175557.5465	105215.601	2103802.142	321345.6088	684350.4522	262254.7058	1319800.028	303952.3433	1417343.112	882740.7822	384048.3329	844329.7534	213314.06	667437.2226	525738.0045	222538.2203	461503.9017	340099.0603	76752.96815	449728.1561	178955.5287	2339275.184	104099.5522	514278.4732	191639.3792	619772.7964	604190.6612	829124.9061	724105.5099	192648.7936
SUM_hexose_diphosphates	5104.341556	6914.095139	11963.74689	7757.874319	8305.541891	1357.396371	2424.12396	931.5669858	23454.88426	3075.458061	4183.775049	2504.98641	7443.192797	5236.151786	9539.123577	1985.333495	11006.19643	6983.676362	2117.402712	3349.521672	4751.748415	9034.461227	2644.072457	3725.500238	12086.21765	9126.021911	4722.515392	1144.333141	8323.658025	4926.506898	3385.492931	12081.2585	19684.89772	1991.964002	10992.48653	5221.791085	803.370255	5678.071699	11719.98107	17270.34179	10504.23134	3984.803135	4157.302747	14886.88765	2650.953898	7194.908497	10222.73048	1496.231112	23200.2143	10763.6927	7828.838622	1124.623229	9605.774475	2675.023763	6375.183803	3459.809229	12276.10899	2933.511569	2916.431071	20345.91004	3405.750147	5607.991541	5278.117123	1887.746109	2220.28631	12685.22146	3697.374667
Hippuric acid	60312.3606	397988.5875	297107.1456	37160.72647	343366.4227	289094.0167	273982.2034	44472.05893	418678.9279	294190.2257	280944.3973	154160.6626	127997.9725	105400.7744	375099.1145	435915.2199	407161.3257	52665.42575	355236.3926	260222.7422	322758.8863	119793.6363	79528.3761	601364.4898	373594.1084	254188.4262	50891.29194	63582.84146	27434.25872	154100.6486	42572.59358	424238.2092	530018.5413	380033.4916	365921.8681	453168.1422	60811.10713	332750.716	546825.116	247064.983	248649.9606	346647.3487	59538.73986	948602.796	561420.7858	485682.9781	357576.4557	359069.11	702775.5835	681490.3246	386846.517	524463.7312	473107.9878	557025.9169	576983.3223	98285.9223	638614.5542	790320.3287	496052.9615	365741.1571	91369.75323	177834.8064	118340.4769	227817.5091	423461.9216	554832.4489	51199.79755
Hypoxanthine	315523.7705	151483.9748	117440.2493	228587.7199	106050.7752	81022.0289	194711.3654	225917.7246	84532.60442	199505.5183	89833.71494	221844.5725	341239.5135	278224.2746	227252.7646	94329.90822	87386.86045	264785.8858	448903.5667	77095.08948	170770.6043	181283.7629	274427.5308	216208.1493	116491.4968	98483.60504	238924.7756	251664.0008	119385.7325	178044.6404	73099.68415	123200.2988	473111.6046	91808.28715	124570.6267	180580.0385	282738.2312	91307.6089	140009.2829	152970.0249	101691.6126	258990.457	421065.1949	287157.9059	208723.8145	99151.03653	120505.4617	132432.9892	596800.9584	256600.4699	166832.8887	177592.3332	131993.6111	105734.4204	130715.4376	304250.6628	190869.0554	195716.2257	462067.3671	155686.0899	278017.0333	274519.7401	229837.0977	346683.9267	157194.2764	237178.2187	519454.6777
indole_3_propionate	27354.3793	428683.4783	227316.2948	34048.60325	310583.8034	36102.82677	88524.97425	18678.41441	78848.95759	19160.75022	142717.0935	75114.36428	65198.52882	70954.26563	134584.2405	454546.614	416756.898	50611.77611	19887.0629	312152.9817	98839.28921	12619.29376	104378.0525	404636.7301	467490.692	357734.911	15325.67167	57292.63964	72448.57212	179883.5645	7423.592194	224440.9123	65064.44061	272988.1026	137910.6934	629595.76	89445.84871	53941.01705	339075.2891	261658.1931	49660.70861	407418.5567	56943.30667	387095.966	239932.043	167017.6559	176275.0889	207477.1801	607786.0531	171201.3442	277431.3731	285064.3627	238524.8088	437318.5507	106808.2275	25196.22577	220411.1328	318781.1725	386691.1141	151416.2484	30741.96252	36362.75148	24275.11261	45783.21094	146813.5785	151714.6469	31268.97397
Indoleacetic acid	37406.24631	141141.3948	134208.8497	22629.24168	123069.6556	97731.39778	68509.75377	19863.26496	132670.6627	50493.4054	106653.7917	40107.94735	20319.80234	60373.59388	188415.1207	197048.2176	162187.077	37954.87446	34585.32511	168778.8176	141596.186	32447.36566	21827.86077	141651.2558	180539.5178	176260.0728	33960.92668	35491.94035	68998.39821	22083.60947	32308.8336	136792.7271	292325.162	130202.7024	173880.1468	214167.91	25191.4226	162725.7219	263146.4651	165895.0253	124107.4645	160679.8627	34858.15577	184133.5872	147999.4445	186031.4693	135196.8825	135353.2879	196924.9305	157938.954	196792.0599	202529.1276	228406.5548	180364.6996	165500.1995	63618.26725	227594.6502	197478.7869	257762.4979	232293.0643	24823.33802	26665.20481	26143.88238	35083.67419	149970.2648	325053.5503	29105.63973
Indoxyl sulfate	2198.933108	3191.12742	478.5614023	3584.166992	1510.171709	4524.854107	5125.384858	2463.07678	11477.53118	1474.109067	5414.540798	445.7131366	3387.171987	1818.425066	8215.16701	2978.083871	4438.440661	1265.330436	11240.51046	-416.3331402	2851.101341	6309.946641	420.7295128	3259.740021	2926.432802	1368.865179	2547.409869	421.287275	1725.016875	2067.589793	1310.091059	4190.611193	6560.904481	5975.989712	7994.909259	870.2877027	404.7480292	473.1866298	6524.677555	3139.722632	1432.489771	8965.740016	774.6153246	1952.760852	694.6447739	7708.693698	4089.152285	4987.528875	2829.470205	1957.055362	7829.023627	7871.449869	12273.38028	12595.58613	4251.166824	3468.051037	7811.395898	4889.340696	4083.000536	3784.983888	6452.222187	2545.446875	3310.109069	427.8908262	6247.270308	5581.530418	1796.995992
Inosine	4397.921947	6382.254839	5742.763798	8601.771625	7047.139979	5429.868959	5591.41672	5531.17631	8983.270544	4790.621571	4921.255688	14065.58296	13547.91634	5454.787528	8466.333924	6452.496313	5503.293504	9701.998426	58366.96265	3830.110243	13780.87079	6309.957291	10520.67552	6519.436407	5801.719366	7301.576116	9339.769572	17379.37928	6900.251202	10337.6055	5240.107182	9777.255543	40459.74242	5976.220302	5496.434796	3916.209257	12951.68299	8043.922832	10439.4078	9419.180125	2864.897066	7471.164709	13169.54099	9519.746388	14578.78494	7195.235144	3577.603581	9975.074006	20370.16794	15166.32762	7828.396989	4497.904698	11206.0508	4057.620973	4782.261311	6976.256145	6694.277971	7823.108803	16331.50733	8517.355113	8349.973873	8727.482613	8459.32732	5562.180979	8850.361709	5073.974998	12580.16796
IMP	40314.18635	44142.40157	27756.24026	60210.09994	47065.95072	23162.69266	39626.8129	9636.190038	41418.34991	30599.25882	31503.6351	21843.39739	24130.34262	22179.65493	23585.71445	63035.4238	24305.42619	23643.82648	9683.419608	17687.89825	13170.07173	13560.5925	21460.29897	55673.15843	33355.70633	32396.4651	6790.331538	17690.23487	6209.383571	19849.72334	12662.80014	21674.75321	377236.5081	16934.16747	45471.27761	50475.24176	14185.68754	20732.10561	29121.27568	24278.19747	6595.661994	33870.70007	17427.62823	62248.18048	39322.31282	52421.48024	71049.44412	32238.62309	71870.48563	28349.38285	43061.62401	69719.5291	40558.13939	31743.3566	19129.43016	13953.3024	51333.40484	32759.85689	41413.82434	40220.78653	44780.69324	11635.78225	23903.96014	20110.71806	25655.35097	47190.24011	4431.324433
Myo-inositol	17844.43848	26563.16306	33020.38059	19338.38091	45330.96267	21719.16434	8924.960228	17595.35744	23452.16564	16092.11186	28547.16363	13917.6824	15687.60796	13837.45934	42933.57823	39706.14334	20635.9315	10942.31466	15217.0759	34948.20034	36115.19532	10101.40938	10850.91546	39584.99999	26591.95233	12245.0685	12337.51122	17647.68118	12961.26831	14474.01688	9181.026747	20727.37641	124968.1793	33367.96741	45427.25089	38727.28344	28527.59486	30638.68298	26966.09817	23552.00983	26261.72403	31378.9039	16538.04423	49309.18282	60037.35374	48310.71969	18279.74163	9003.832413	54891.7627	45468.21066	45042.18453	41348.48377	39490.4754	55930.97935	28692.33203	23824.59592	24552.79249	40583.81189	37331.09546	31230.65643	20848.07827	17090.85809	11013.84618	15444.44249	47639.53716	24207.56502	15114.64893
Kynurenine	276694.0042	11988.89207	5742.338951	215758.0801	16359.9945	7692.383467	268854.3106	232768.0092	2495.197508	264931.842	7875.948359	185452.3316	309483.1743	295293.6385	10334.30357	6452.573502	11923.37337	220610.3597	181566.6655	4306.178997	10453.52547	96451.85419	181362.7498	9313.792305	8695.638777	6965.475606	152433.2018	269620.6635	163528.4848	170793.5248	241056.0224	8381.189736	14216.35228	6470.419232	11492.77374	18275.31388	291402.1082	15614.6172	12615.23689	6803.419054	11459.58839	12452.71433	267675.3072	21967.63229	12812.2055	12847.36083	12778.9057	4488.940151	21503.57783	26418.85977	9787.000063	15181.52079	14914.88459	22166.85056	12752.65883	244215.2653	17297.93361	8801.038948	13415.14747	9459.891994	291115.5062	300733.2014	193837.5766	257985.1	11193.55795	11163.1601	255172.3348
Lactic acid	7092677.409	6584592.024	3923899.247	6660479.846	4578287.067	2796446.042	6275312.717	3032807.226	3423895.875	4341359.235	3939263.454	11473184.55	8302456.376	5840733.143	4563424.735	5786261.936	2849848.157	12909795.08	4058513.582	5520652.049	4994459.44	2969607.205	10707102.98	7279358.149	4460410.069	5299182.051	2394615.99	10515961.81	7789297.288	11382565.95	3143151.078	3402659.734	4750061.439	5240141.936	4064397.802	4957391.022	14063150.38	6328792.444	2884906.455	5307804.52	5448912.979	4577493.355	5880074.134	8564404.369	6896776.325	3912291.581	4733840.471	4907747.343	14343515.21	7014796.689	4128704.516	6928603.813	4013907.463	4466396.026	4492151.862	4586803.968	4804553.491	4174721.411	6856379.479	3154554.135	4490325.672	3290517.996	4537333.19	6262270.117	5729261.225	4393338.432	6619398.114
Malic acid	39104.04252	43603.07858	33491.07876	37977.0575	27431.86526	41175.71939	52688.20979	39202.39631	24449.50537	53292.78866	37899.84743	63743.95012	78116.48043	28731.08073	32872.52481	19853.22453	28891.26837	58507.71916	17722.29473	19148.50339	12829.80997	46870.87129	54381.45532	23281.50991	36743.37091	18707.08896	34386.7984	28309.45643	28289.32348	38469.361	57202.72123	32126.83021	45922.77105	30875.61896	32976.18001	36115.19074	55400.63001	33121.2774	32185.88604	24596.91005	47741.32117	34864.49942	43565.24976	41262.90364	22974.40776	26720.18994	27573.07194	20945.46018	27699.77807	33759.38202	22995.62635	24737.33191	32552.79483	24686.23186	43573.54837	26358.51872	39055.12864	21511.78449	35579.92282	31699.25663	61866.33143	38543.54275	55904.35702	62467.93793	39300.79037	35007.59794	29600.39467
Pantothenic acid	21640.6718	30847.13496	17702.59787	13976.55886	42028.90904	21240.68897	43328.1754	6155.101809	17462.75833	26898.30569	22146.44816	139988.1516	51649.10762	11637.03527	27825.05043	37722.22321	20178.13711	39648.49155	6917.332213	11010.07036	64141.83109	8111.902245	141342.6602	42843.38675	30941.6616	21352.61921	14434.44623	49710.29346	14833.12652	47141.95335	14408.39382	18158.86122	97322.72295	24899.02524	35477.08827	35246.21807	30756.90644	16088.06033	15209.18954	32442.39011	20531.25589	10957.88906	23240.57475	116177.5385	30483.48086	15554.01889	28113.4807	43387.16873	117129.3343	73115.48662	30502.15028	59599.39681	43224.54504	26675.54703	35601.80636	11996.11302	47980.97161	21018.39667	75669.85654	18447.42684	9868.514412	16000.84751	19084.97027	28238.28877	26262.17885	17037.52813	15453.75115
Phosphoenolpyruvic acid	113837.6799	114344.4973	115598.4075	92825.09904	114492.1851	130766.9356	141175.7545	72556.0566	121262.3286	96348.34963	100414.3775	109505.1478	143101.4285	86554.36103	138385.724	148928.2924	118342.1335	170754.287	93811.46595	127817.8281	127349.2054	117330.4466	146837.0875	131323.6783	138274.9497	146014.4608	123965.7983	157980.5853	106944.1428	161689.5655	108663.7291	133629.8581	161210.8453	161848.2389	166891.426	150546.6847	127896.4535	112586.291	110921.6893	126644.2182	133688.9365	157866.6911	107545.4843	135232.3046	131214.1833	139266.8424	144651.521	110223.1345	148265.2812	164879.2664	100799.1927	147969.925	119540.5208	153671.6855	133378.2939	104274.1079	157909.1207	119300.9453	168569.3352	122074.6515	81086.30267	78631.81363	108908.9223	110818.3165	168679.9465	123799.9018	78335.84746
O-Phosphotyrosine	91990.85112	152110.2231	124902.575	55194.99489	170150.8161	114935.9877	63367.48194	71839.13061	120267.0419	77755.79065	137824.8718	95396.77005	127009.2597	66917.55611	171991.8905	209956.9129	121521.2864	110510.1791	107652.9369	87609.64913	114418.5013	66704.67166	106017.7497	128059.6233	180824.593	139656.0324	101470.6917	80036.11997	73485.62938	99161.3909	71616.97185	125706.878	142169.851	124001.3509	194872.7591	147505.3901	94708.04602	161345.9407	134794.6289	142861.3436	103136.2131	119032.3716	75537.81421	149628.9291	125029.4948	166028.6629	176857.359	136662.9665	106381.4349	156553.3852	198655.7259	185564.5065	150482.7126	147627.2344	243892.8873	81407.17428	204630.0665	117339.7043	180238.2369	144242.9533	48963.5468	61815.86744	69147.28176	101828.9765	149161.974	167448.0182	68628.05205
Pyruvic acid	28219.42202	17520.87944	22012.44721	16128.06715	7536.172977	14931.75717	12114.15226	30992.59208	14969.37089	22109.57076	16735.3249	12028.7557	13704.08466	30547.1958	13515.34846	11912.42121	13757.64368	14362.77963	20319.01913	15798.13007	13779.86492	12168.19691	15268.26414	18627.11703	5801.294532	8669.703597	13585.08617	18115.12951	19319.60254	19436.29262	9169.976116	9777.803791	6560.763453	10458.11252	11491.81656	14794.17314	15784.95603	11829.1145	12324.49	14130.20335	9097.190069	12495.35711	25566.21276	30534.97924	30042.92391	11304.99824	14311.1759	10472.80455	39611.85915	33759.20454	16610.52051	20241.65264	16009.92259	21160.60003	7019.419943	22870.11281	12532.35924	16133.91277	18081.94785	15613.73931	27329.03328	19999.24141	22067.32103	21394.11487	15988.32832	16742.07206	25516.87559
Sorbitol	472381.1975	303140.2862	291431.3321	371991.3133	260681.3129	679605.1818	305183.1202	344007.4242	1977077.911	354838.9239	278100.0545	648621.8151	386553.6386	442583.8041	1344842.561	407497.7508	235714.3795	304976.4338	508423.3391	211573.4092	436227.9215	277177.4457	441833.5351	261249.2829	269305.1633	213542.8697	291667.5217	466358.0792	290148.9195	320076.5696	328815.7678	276572.654	1948729.537	245015.8418	287819.8209	249332.1151	422526.8214	218133.8994	231873.3987	245963.845	307488.5562	283411.3864	421066.3404	549937.4832	387463.4809	316589.6242	248418.513	275804.6668	646826.5662	465293.1224	261790.1389	316557.4781	300448.4481	320966.8567	1019713.433	520561.2375	331996.0489	362294.436	324312.4197	295742.511	439297.1543	358900.6105	421119.5717	263139.5075	693733.265	636788.1485	706139.766
Taurocholic acid	20155.91031	19633.31969	23458.27112	6807.727944	27930.62972	19004.5556	21899.16399	7594.491533	9979.068045	29111.30578	12761.99069	14707.48738	11431.10738	49097.29916	18671.1223	20376.25244	17423.53035	64535.9855	65281.87742	9095.001466	74130.29725	7374.18698	14727.85068	6053.49302	6768.811988	26799.04458	9340.342701	18115.53282	2415.083237	16272.58498	4169.570939	17122.8715	25868.11154	4033.914613	14866.68441	43937.99363	22665.48859	8655.025417	10439.17188	52855.65542	6199.862568	21911.92495	13578.38837	57330.15833	36663.72781	54985.14155	20956.41687	32916.06223	56245.53343	17119.07488	27759.23958	8996.660809	8709.392952	43325.63423	15293.40253	3488.622501	8364.311987	26402.26118	39080.77741	10238.80994	32262.07577	39272.44873	34572.46409	39788.24809	15616.17252	62664.34791	6109.668941
SUM_Taurodeoxycholic acid/Taurochenodeoxycholic acid	10151.79345	25528.27617	21055.82477	7440.290139	28690.54929	14907.744	12580.66882	9797.348336	83336.00779	11851.52271	28550.66121	19049.35457	19898.72309	5819.853987	19763.68431	37226.7441	24759.93903	27840.37764	9320.878035	12577.61419	14254.21829	10189.00063	13563.45679	5465.556801	6768.850038	47453.78372	12735.65666	15944.31817	4327.63255	22279.74121	11372.65714	17227.82626	9294.607552	21387.70409	26596.60992	25672.07356	8503.899426	17033.34864	4348.034291	20933.98633	16230.63672	19147.98849	15077.88581	15186.19598	13695.68634	6810.013551	30664.03278	19948.53436	5093.217151	21038.58018	6362.568736	14056.85317	10138.81435	6046.283889	27628.56641	19754.45799	15621.29204	10268.12632	76499.94246	25548.65643	9488.810652	4626.348978	4308.171915	10908.91112	39308.25923	15817.86896	5467.771965
Uric acid	64866.81304	184539.8843	151215.2482	77771.66961	168874.5497	166052.7503	157489.2768	60815.00337	95309.02331	90650.88811	152093.229	87812.89122	63506.62962	177870.4482	125077.1435	113162.1471	86215.09165	116418.8656	32400.29394	58406.76922	170582.2877	52281.69058	78686.15044	257067.0495	97179.0434	88057.96248	51320.95627	104288.0653	76242.09915	71955.56448	108733.4214	140148.721	188637.8499	184247.2476	146893.9073	121841.3092	88468.34673	236592.7413	121803.9327	101005.9411	162340.682	264949.7342	108067.6292	220135.2156	218707.9959	282639.3811	122150.7805	120190.6628	340113.2781	303372.1488	217753.0409	262038.0581	199586.5736	149130.6612	158890.2967	104929.0775	165711.6507	280657.1309	290463.2737	267803.2063	106650.9547	158173.2856	119531.1345	96271.5881	206930.3522	261313.9436	130455.1122
Uridine	1027261.269	640348.7388	390953.7345	731141.3052	462345.9329	341633.7411	970053.1631	630080.7046	400722.926	799655.2057	447946.6313	758732.2778	835762.7221	433851.9508	467462.2881	384672.8786	445295.1651	607398.4024	866366.8804	244641.4203	318838.881	423211.7279	545329.9667	694813.6853	372751.2997	344056.8041	781191.3399	778546.8125	488888.7729	485489.9227	734513.7792	352014.51	489340.2323	406364.0124	451705.6207	466025.3934	573494.1917	429180.791	499784.249	394609.5835	345705.1315	490619.6545	892881.6762	458908.9754	491281.1045	429113.3287	418621.4312	444898.1966	487673.6755	447160.4435	363563.5471	589827.5122	748189.9438	425236.5412	443165.9034	711713.9649	468723.3394	530975.7246	944346.426	376634.2058	1146265.445	840358.7951	749216.3076	892139.4829	522188.8116	562736.8882	726357.1028
UMP	52019.81431	35100.70957	20099.11587	20466.55668	31876.5202	8595.942021	13752.97636	7800.02401	37923.95396	17860.71395	6339.771888	20949.15087	13125.06011	46045.71033	19345.40206	16874.27883	17884.33912	43018.79542	8237.654618	15798.07267	9226.153902	6558.089328	12203.25311	14436.05803	46441.30036	9123.597668	8490.879545	13902.5381	16898.82963	12405.77678	10410.6058	20019.33808	362514.3215	31370.52055	19487.04797	28283.18245	36018.93969	36908.10181	22183.72246	9886.966443	17188.45649	21417.68816	13557.96959	59314.58379	25183.43927	26211.07264	44978.8065	12966.35193	13016.62403	40114.80913	32754.38237	16306.57724	31159.94017	29224.24852	15941.79077	13561.40902	33119.71568	42540.73509	30915.72269	28391.30761	59146.44021	17453.3169	8493.693322	15403.58299	35813.31581	21819.09461	21919.96892
Xanthine	77757.70905	76768.71114	34983.47209	61975.36394	40108.23732	44211.69354	62989.06545	57466.93226	70977.4883	70378.85024	69737.39468	79810.71404	78747.55875	47277.95415	97930.29361	26745.61686	62821.37436	97833.57027	51872.4875	27056.80951	41814.43543	49897.41379	59730.01842	72621.21005	53650.48754	52195.39041	61435.60037	113381.8159	52077.2589	66171.7605	92205.45955	72175.03645	65597.77622	34360.44982	101446.0346	135742.0104	81691.01479	62135.05211	74572.37223	52988.3076	38323.44816	44365.46847	98694.27461	113983.0472	68014.23419	116153.3377	47843.16348	68543.22825	111465.711	114082.5548	77796.07704	165559.1367	45185.76167	61671.56233	78079.05841	88186.46808	51842.37794	50721.55272	117009.7521	48754.195	138636.8461	98320.0272	104313.7903	137402.7515	65565.34249	53318.55233	136445.3867
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem CID	KEGG	Inchikey
alpha-Aminoadipic acid	6992111		OYIFNHCXNCRBQI-BYPYZUCNSA-M
2-Hydroxyglutaric acid	43	C02630	HWXBTNAVRSUOJR-UHFFFAOYSA-N
4-Pyridoxic acid	6723	C00847	HXACOUQIXZGNBF-UHFFFAOYSA-N
Adenine	190	C00147	GFFGJBXGBJISGV-UHFFFAOYSA-N
ADP	6022	C00008	XTWYTFMLZFPYCI-KQYNXXCUSA-N
AMP	6083	C00020	UDMBCSSLTHHNCD-KQYNXXCUSA-N
Adipic acid	200164		WNLRTRBMVRJNCN-UHFFFAOYSA-L
sn-Glycero-3-phosphate	23672316	C03189	REULQIKBNNDNDX-UHFFFAOYSA-M
2-Hydroxybutyric acid	129763027		PTNBEIHSYWNXOE-UHFFFAOYSA-N
Oxoglutaric acid	164533	C00026	KPGXRSRHYNQIFN-UHFFFAOYSA-L
3-Hydroxybutyric acid	3541112		WHBMMWSBFZVSSR-UHFFFAOYSA-M
Citric acid	31348	C00158	KRKNYBCHXYNGOX-UHFFFAOYSA-K
3'-CMP	66535	C00475	UOOOPKANIPLQPU-XVFCMESISA-N
Dihydroxyacetone phosphate	668	C00184	GNGACRATGGDKBX-UHFFFAOYSA-N
SUM_fructose_glucose_galactose
SUM_fumarate_maleate
Glycocholic acid	10140	C01921	RFDAIACWWDREDC-FRVQLJSFSA-N
SUM_glycodeoxycholate_glycochenodeoxycholate
SUM_hexose_diphosphates
Hippuric acid	516953	C01586	ZBCAZEFVTIBZJS-UHFFFAOYSA-M
Hypoxanthine	790	C00262	FDGQSTZJBFJUBT-UHFFFAOYSA-N
indole_3_propionate	3292996		GOLXRNDWAUTYKT-UHFFFAOYSA-M
Indoleacetic acid	802	C00954	SEOVTRFCIGRIMH-UHFFFAOYSA-N
Indoxyl sulfate	10258		BXFFHSIDQOFMLE-UHFFFAOYSA-N
Inosine	135398641	C00294	UGQMRVRMYYASKQ-KQYNXXCUSA-N
IMP	8582	C00130	GRSZFWQUAKGDAV-KQYNXXCUSA-N
Myo-inositol	892		CDAISMWEOUEBRE-UHFFFAOYSA-N
Kynurenine	846	C01718	YGPSJZOEDVAXAB-UHFFFAOYSA-N
Lactic acid	91435	C01432	JVTAAEKCZFNVCJ-UHFFFAOYSA-M
Malic acid	160434	C00711	BJEPYKJPYRNKOW-UHFFFAOYSA-L
Pantothenic acid	167945	C00864	GHOKWGTUZJEAQD-ZETCQYMHSA-M
Phosphoenolpyruvic acid	1005		DTBNBXWJWCWCIK-UHFFFAOYSA-N
O-Phosphotyrosine	30819	C06501	DCWXELXMIBXGTH-QMMMGPOBSA-N
Pyruvic acid	107735		LCTONWCANYUPML-UHFFFAOYSA-M
Sorbitol	5780	C00794	FBPFZTCFMRRESA-JGWLITMVSA-N
Taurocholic acid	23666345		JAJWGJBVLPIOOH-IZYKLYLVSA-M
SUM_Taurodeoxycholic acid/Taurochenodeoxycholic acid
Uric acid	1175	C00366	LEHOTFFKMJEONL-UHFFFAOYSA-N
Uridine	6029	C00299	DRTQHJPVMGBUCF-XVFCMESISA-N
UMP	6030	C00105	DJJCXFVJDGTHFX-XVFCMESISA-N
Xanthine	1188	C00385	LRFVTYWOQMYALW-UHFFFAOYSA-N
METABOLITES_END
#END