#METABOLOMICS WORKBENCH bifarin_20210816_111049_mwtab.txt DATATRACK_ID:2803 STUDY_ID:ST001924 ANALYSIS_ID:AN003127 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	September 6, 2021, 9:00 am
#PROJECT
PR:PROJECT_TITLE                 	Urine-Based Metabolomics and Machine Learning Reveals Metabolites Associated
PR:PROJECT_TITLE                 	with Renal Cell Carcinoma Progression
PR:PROJECT_TYPE                  	multi-platform urine-based metabolomics
PR:PROJECT_SUMMARY               	Every year, hundreds of thousands of cases of renal carcinoma (RCC) are reported
PR:PROJECT_SUMMARY               	worldwide. Accurate staging of the disease is important for treatment and
PR:PROJECT_SUMMARY               	prognosis purposes; however, contemporary methods such as computerized
PR:PROJECT_SUMMARY               	tomography (CT) and biopsies are expensive and prone to sampling errors,
PR:PROJECT_SUMMARY               	respectively. As such, a non-invasive diagnostic assay for staging would be
PR:PROJECT_SUMMARY               	beneficial. This study aims to investigate urine metabolites as potential
PR:PROJECT_SUMMARY               	biomarkers to stage RCC. In the study, we identified a panel of such urine
PR:PROJECT_SUMMARY               	metabolites with machine learning techniques.
PR:INSTITUTE                     	University of Georgia
PR:DEPARTMENT                    	Biochemistry and Molecular Biology
PR:LABORATORY                    	Edison Lab/Fernandez Lab
PR:LAST_NAME                     	Bifarin
PR:FIRST_NAME                    	Olatomiwa
PR:ADDRESS                       	315 Riverbend Rd, Athens, GA 30602
PR:EMAIL                         	olatomiwa.bifarin25@uga.edu
PR:PHONE                         	(706) 542-4401 Lab: 1045
#STUDY
ST:STUDY_TITLE                   	Urine-Based Metabolomics and Machine Learning Reveals Metabolites Associated
ST:STUDY_TITLE                   	with Renal Cell Carcinoma Progression NMR (part-I)
ST:STUDY_SUMMARY                 	Every year, hundreds of thousands of cases of renal carcinoma (RCC) are reported
ST:STUDY_SUMMARY                 	worldwide. Accurate staging of the disease is important for treatment and
ST:STUDY_SUMMARY                 	prognosis purposes; however, contemporary methods such as computerized
ST:STUDY_SUMMARY                 	tomography (CT) and biopsies are expensive and prone to sampling errors,
ST:STUDY_SUMMARY                 	respectively. As such, a non-invasive diagnostic assay for staging would be
ST:STUDY_SUMMARY                 	beneficial. This study aims to investigate urine metabolites as potential
ST:STUDY_SUMMARY                 	biomarkers to stage RCC. In the study, we identified a panel of such urine
ST:STUDY_SUMMARY                 	metabolites with machine learning techniques.
ST:INSTITUTE                     	University of Georgia
ST:DEPARTMENT                    	Biochemistry and Molecular Biology
ST:LABORATORY                    	Edison Lab/Fernandez Lab
ST:LAST_NAME                     	Bifarin
ST:FIRST_NAME                    	Olatomiwa
ST:ADDRESS                       	315 Riverbend Rd, Athens, GA 30602
ST:EMAIL                         	olatomiwa.bifarin25@uga.edu
ST:PHONE                         	(706) 542-4401 Lab: 1045
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	23	Factor:Early	RAW_FILE_NAME=23; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.4; Smoker=Never; Age=38.1; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=2.9; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	316	Factor:Unknown	RAW_FILE_NAME=316; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.6; Smoker=Never; Age=64.9; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=Unknown; Tumor Width=3; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	218	Factor:Unknown	RAW_FILE_NAME=218; Sample description=Chromophobe carcinoma; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=34.2; Smoker=Never; Age=64; Metastatic=No; SubTypes=Chromophobe; Nuclear Grade=Unknown; Grade=Unknown; Stage=Unknown; Tumor Width=5.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	153	Factor:Unknown	RAW_FILE_NAME=153; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.7; Smoker=Never; Age=84.8; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=Unknown; Tumor Width=4.7; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	230	Factor:Unknown	RAW_FILE_NAME=230; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=32.2; Smoker=Former; Age=55.7; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=Unknown; Tumor Width=2.4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	293	Factor:Unknown	RAW_FILE_NAME=293; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.8; Smoker=Never; Age=59; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=Unknown; Tumor Width=2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	161	Factor:Unknown	RAW_FILE_NAME=161; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=32.2; Smoker=Never; Age=44.7; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=Unknown; Tumor Width=4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	171	Factor:Early	RAW_FILE_NAME=171; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.2; Smoker=Never; Age=50.8; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=2; Tumor Width=10.1; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	110	Factor:Late	RAW_FILE_NAME=110; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.9; Smoker=Never; Age=74.5; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=9.4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	160	Factor:Early	RAW_FILE_NAME=160; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.2; Smoker=Former; Age=77.4; Metastatic=No; SubTypes=Papillary; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=4.3; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	221	Factor:Early	RAW_FILE_NAME=221; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=American-Indian/Alaskan-Native; BMI=25; Smoker=Never; Age=46.2; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=3.9; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	253	Factor:Late	RAW_FILE_NAME=253; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=35.4; Smoker=Never; Age=60.9; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=10.3; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	82	Factor:Late	RAW_FILE_NAME=82; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=21.8; Smoker=Never; Age=45.2; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=12.4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	116	Factor:Early	RAW_FILE_NAME=116; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=32.5; Smoker=Current; Age=35.1; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=3.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	263	Factor:Early	RAW_FILE_NAME=263; Sample description=Chromophobe carcinoma; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=24.9; Smoker=Never; Age=56; Metastatic=No; SubTypes=Chromophobe; Nuclear Grade=3; Grade=High; Stage=2; Tumor Width=11.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	73	Factor:Late	RAW_FILE_NAME=73; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=37.3; Smoker=Never; Age=58.8; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=3; Tumor Width=9.3; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	286	Factor:Early	RAW_FILE_NAME=286; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=41; Smoker=Former; Age=72.9; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=2; Tumor Width=9.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	27	Factor:Late	RAW_FILE_NAME=27; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31; Smoker=Former; Age=76.6; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=9.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	282	Factor:Early	RAW_FILE_NAME=282; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=38.4; Smoker=Former; Age=55.1; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=3.3; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	4	Factor:Early	RAW_FILE_NAME=4; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=36.4; Smoker=Never; Age=52.8; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=3.9; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	258	Factor:Late	RAW_FILE_NAME=258; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.5; Smoker=Never; Age=67; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=6.7; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	272	Factor:Late	RAW_FILE_NAME=272; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.9; Smoker=Never; Age=59.4; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=11.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	244	Factor:Early	RAW_FILE_NAME=244; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=26.7; Smoker=Former; Age=55.8; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=2.7; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	245	Factor:Late	RAW_FILE_NAME=245; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31.7; Smoker=Former; Age=68.8; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=4; Tumor Width=8.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	142	Factor:Late	RAW_FILE_NAME=142; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=18.2; Smoker=Current; Age=67.7; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=3; Tumor Width=10; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	29	Factor:Late	RAW_FILE_NAME=29; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.4; Smoker=Never; Age=69.5; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=3; Tumor Width=5.3; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	26	Factor:Late	RAW_FILE_NAME=26; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Unk/Missing; BMI=30.2; Smoker=Never; Age=31; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=3; Tumor Width=15; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	79	Factor:Unknown	RAW_FILE_NAME=79; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=28.1; Smoker=Former; Age=56; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=Unknown; Grade=Unknown; Stage=Unknown; Tumor Width=Unknown; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	162	Factor:Early	RAW_FILE_NAME=162; Sample description=Clear Cell Papillary; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=37.1; Smoker=Never; Age=53; Metastatic=No; SubTypes=Clear Cell Papillary; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=2.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	223	Factor:Early	RAW_FILE_NAME=223; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=31; Smoker=Never; Age=55.6; Metastatic=No; SubTypes=Papillary; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=3.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	201	Factor:Late	RAW_FILE_NAME=201; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=34; Smoker=Former; Age=77.1; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=5.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	217	Factor:Early	RAW_FILE_NAME=217; Sample description=Chromophobe carcinoma; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30; Smoker=Never; Age=80.1; Metastatic=No; SubTypes=Chromophobe; Nuclear Grade=4; Grade=High; Stage=1; Tumor Width=5.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	115	Factor:Early	RAW_FILE_NAME=115; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.3; Smoker=Former; Age=62.5; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=4.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	42	Factor:Late	RAW_FILE_NAME=42; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.6; Smoker=Former; Age=65.6; Metastatic=Yes; SubTypes=Unclassified; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=3.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	303	Factor:Late	RAW_FILE_NAME=303; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=38.5; Smoker=Never; Age=58.3; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=5.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	175	Factor:Late	RAW_FILE_NAME=175; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=29.4; Smoker=Never; Age=66.6; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=12.8; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	308	Factor:Late	RAW_FILE_NAME=308; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29.5; Smoker=Never; Age=42.5; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=27; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	196	Factor:Early	RAW_FILE_NAME=196; Sample description=Chromophobe carcinoma; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=27.4; Smoker=Former; Age=55.4; Metastatic=No; SubTypes=Chromophobe; Nuclear Grade=4; Grade=High; Stage=1; Tumor Width=4.1; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	77	Factor:Early	RAW_FILE_NAME=77; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=32.7; Smoker=Former; Age=82.9; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=4.1; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	150	Factor:Late	RAW_FILE_NAME=150; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31; Smoker=Former; Age=72.4; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=3; Tumor Width=10.8; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	166	Factor:Early	RAW_FILE_NAME=166; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=36.3; Smoker=Never; Age=64.2; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=1; Tumor Width=5.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	105	Factor:Late	RAW_FILE_NAME=105; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Asian; BMI=15.7; Smoker=Never; Age=73; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=3; Tumor Width=11.4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	156	Factor:Late	RAW_FILE_NAME=156; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23; Smoker=Never; Age=30.2; Metastatic=Yes; SubTypes=Unclassified; Nuclear Grade=3; Grade=High; Stage=4; Tumor Width=10.4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	8	Factor:Unknown	RAW_FILE_NAME=8; Sample description=Clear Cell Papillary; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Unk/Missing; BMI=45; Smoker=Former; Age=64.5; Metastatic=No; SubTypes=Clear Cell Papillary; Nuclear Grade=2; Grade=Low; Stage=Unknown; Tumor Width=3.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	30	Factor:Early	RAW_FILE_NAME=30; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=42.1; Smoker=Former; Age=68.2; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	271	Factor:Early	RAW_FILE_NAME=271; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=24.4; Smoker=Never; Age=67.8; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=1.6; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	232	Factor:Early	RAW_FILE_NAME=232; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=35.2; Smoker=Never; Age=60.5; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=1.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	277	Factor:Early	RAW_FILE_NAME=277; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=24.7; Smoker=Former; Age=83.7; Metastatic=No; SubTypes=Papillary; Nuclear Grade=3; Grade=High; Stage=2; Tumor Width=8; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	125	Factor:Late	RAW_FILE_NAME=125; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.7; Smoker=Former; Age=75.5; Metastatic=No; SubTypes=Papillary; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=5.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	331	Factor:Late	RAW_FILE_NAME=331; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Mixed; BMI=24.9; Smoker=Never; Age=43.3; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=11; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	102	Factor:Early	RAW_FILE_NAME=102; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=21.1; Smoker=Never; Age=47.2; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=3; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	326	Factor:Early	RAW_FILE_NAME=326; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31; Smoker=Never; Age=76.4; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=2.6; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	100	Factor:Early	RAW_FILE_NAME=100; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.7; Smoker=Never; Age=61.9; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=1; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	117	Factor:Late	RAW_FILE_NAME=117; Sample description=Sarcomatoid; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=18.5; Smoker=Never; Age=55.6; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=4; Tumor Width=5.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	131	Factor:Unknown	RAW_FILE_NAME=131; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=29.4; Smoker=Current; Age=67; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=Unknown; Tumor Width=6; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	186	Factor:Late	RAW_FILE_NAME=186; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=17.4; Smoker=Current; Age=56.6; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=6; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	64	Factor:Early	RAW_FILE_NAME=64; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=31.3; Smoker=Former; Age=76.2; Metastatic=No; SubTypes=Papillary; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=3.8; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	284	Factor:Early	RAW_FILE_NAME=284; Sample description=Clear Cell Papillary; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=21.7; Smoker=Never; Age=66.3; Metastatic=No; SubTypes=Chromophobe; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=3.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	71	Factor:Late	RAW_FILE_NAME=71; Sample description=Clear Cell Papillary; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=30.5; Smoker=Never; Age=64.3; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=4; Tumor Width=7.7; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	167	Factor:Late	RAW_FILE_NAME=167; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=36.8; Smoker=Former; Age=58; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=4; Tumor Width=10.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	317	Factor:Early	RAW_FILE_NAME=317; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=28.5; Smoker=Never; Age=32.6; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=1.7; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	136	Factor:Early	RAW_FILE_NAME=136; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=26.3; Smoker=Current; Age=60.2; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	168	Factor:Late	RAW_FILE_NAME=168; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.2; Smoker=Never; Age=52.3; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=4; Tumor Width=11; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	332	Factor:Early	RAW_FILE_NAME=332; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29; Smoker=Former; Age=76.7; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=1.4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	94	Factor:Early	RAW_FILE_NAME=94; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.6; Smoker=Never; Age=60.4; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=2.1; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	32	Factor:Late	RAW_FILE_NAME=32; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=38; Smoker=Never; Age=62.1; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=4; Grade=High; Stage=3; Tumor Width=18; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	75	Factor:Early	RAW_FILE_NAME=75; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=21.7; Smoker=Never; Age=72.4; Metastatic=No; SubTypes=Clear Cell Papillary; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=1; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	85	Factor:Unknown	RAW_FILE_NAME=85; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31; Smoker=Never; Age=74.9; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=-; Tumor Width=8.4; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	262	Factor:Unknown	RAW_FILE_NAME=262; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31; Smoker=Never; Age=71.7; Metastatic=No; SubTypes=Clear Cell Papillary; Nuclear Grade=Unknown; Grade=Unknown; Stage=Unknown; Tumor Width=Unknown; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	233	Factor:Late	RAW_FILE_NAME=233; Sample description=Chromophobe carcinoma; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=29.7; Smoker=Never; Age=36.7; Metastatic=Yes; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=4; Tumor Width=2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	119	Factor:Early	RAW_FILE_NAME=119; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Former; Age=69.2; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	236	Factor:Late	RAW_FILE_NAME=236; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Former; Age=81.1; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=3; Grade=High; Stage=3; Tumor Width=4.7; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	9	Factor:Unknown	RAW_FILE_NAME=9; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29; Smoker=Never; Age=45.8; Metastatic=No; SubTypes=Unclassified; Nuclear Grade=Unknown; Grade=Unknown; Stage=Unknown; Tumor Width=2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	341	Factor:Early	RAW_FILE_NAME=341; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=-; Race=-; BMI=21.5; Smoker=Never; Age=80; Metastatic=No; SubTypes=Papillary; Nuclear Grade=3; Grade=High; Stage=1; Tumor Width=2.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	84	Factor:Early	RAW_FILE_NAME=84; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31.6; Smoker=Current; Age=61.6; Metastatic=No; SubTypes=Papillary; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=5.5; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	227	Factor:Early	RAW_FILE_NAME=227; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=23.6; Smoker=Current; Age=60.3; Metastatic=No; SubTypes=Papillary; Nuclear Grade=2; Grade=Low; Stage=2; Tumor Width=10; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	210	Factor:Early	RAW_FILE_NAME=210; Sample description=Cancer (Other); NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=30; Smoker=Never; Age=39.7; Metastatic=No; SubTypes=Papillary; Nuclear Grade=3; Grade=High; Stage=2; Tumor Width=10.6; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	91	Factor:Early	RAW_FILE_NAME=91; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=30.9; Smoker=Never; Age=61.2; Metastatic=No; SubTypes=Clear Cell Papillary; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=2.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	275	Factor:Early	RAW_FILE_NAME=275; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=30.7; Smoker=Never; Age=59.8; Metastatic=No; SubTypes=Clear Cell Papillary; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=3.9; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	70	Factor:Early	RAW_FILE_NAME=70; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31; Smoker=Never; Age=38.2; Metastatic=No; SubTypes=Pure Clear Cell; Nuclear Grade=2; Grade=Low; Stage=2; Tumor Width=8.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	38	Factor:Early	RAW_FILE_NAME=38; Sample description=Papillary RCC; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=34.6; Smoker=Never; Age=53.7; Metastatic=No; SubTypes=Unclassified; Nuclear Grade=3; Grade=High; Stage=2; Tumor Width=8.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	89	Factor:Early	RAW_FILE_NAME=89; Sample description=Pure Clear Cell Cancer; NMR experiment=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=31.4; Smoker=Former; Age=62.3; Metastatic=No; SubTypes=Papillary; Nuclear Grade=2; Grade=Low; Stage=1; Tumor Width=2.2; Note=Not applicable
SUBJECT_SAMPLE_FACTORS           	-	1000	Factor:-	RAW_FILE_NAME=1000; Sample description=-; NMR experiment=HSQC; Acquisition setting ID number=Acquistion-2; Gender=-; Race=-; BMI=-; Smoker=-; Age=-; Metastatic=-; SubTypes=-; Nuclear Grade=-; Grade=-; Stage=-; Tumor Width=-; Note=Derives its content from all samples in the study.
SUBJECT_SAMPLE_FACTORS           	-	2000	Factor:-	RAW_FILE_NAME=2000; Sample description=-; NMR experiment=HSQC-TOCSY; Acquisition setting ID number=Acquistion-3; Gender=-; Race=-; BMI=-; Smoker=-; Age=-; Metastatic=-; SubTypes=-; Nuclear Grade=-; Grade=-; Stage=-; Tumor Width=-; Note=Derives its content from all samples in the study.
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine samples were collected at the Emory University Hospital
CO:COLLECTION_PROTOCOL_FILENAME  	2_Collection protocol_RCC_AUG2021.docx
CO:SAMPLE_TYPE                   	Urine
#TREATMENT
TR:TREATMENT_SUMMARY             	There were no treatments in the study, urine samples of renal cell carcinoma
TR:TREATMENT_SUMMARY             	patients were collected.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Urine samples were prepared for both NMR and MS experiments
SP:SAMPLEPREP_PROTOCOL_FILENAME  	3_Sample preparation protocol_RCC_AUG2021.docx
SP:PROCESSING_STORAGE_CONDITIONS 	-80℃
#ANALYSIS
AN:LABORATORY_NAME               	Edison Lab
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance lll
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:NMR_COMMENTS                  	Analysis protocol is in 4_Analysis protocol_RCC_AUG2021 (section on NMR);
NM:NMR_COMMENTS                  	detailed acquisition and processing parameters are in
NM:NMR_COMMENTS                  	5_NMRAcquisition_RCC_AUG2021.
NM:SPECTROMETER_FREQUENCY        	600 MHz
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	Area Under the Curve
NMR_METABOLITE_DATA_START
Samples	23	316	218	153	230	293	161	171	110	160	221	253	82	116	263	73	286	27	282	4	258	272	244	245	142	29	26	79	162	223	201	217	115	42	303	175	308	196	77	150	166	105	156	8	30	271	232	277	125	331	102	326	100	117	131	186	64	284	71	167	317	136	168	332	94	32	75	85	262	233	119	236	9	341	84	227	210	91	275	70	38	89
Factors	Factor:Early	Factor:Unknown	Factor:Unknown	Factor:Unknown	Factor:Unknown	Factor:Unknown	Factor:Unknown	Factor:Early	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Early	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Late	Factor:Early	Factor:Late	Factor:Late	Factor:Late	Factor:Late	Factor:Unknown	Factor:Early	Factor:Early	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Late	Factor:Late	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Early	Factor:Late	Factor:Late	Factor:Unknown	Factor:Early	Factor:Early	Factor:Early	Factor:Early	Factor:Late	Factor:Late	Factor:Early	Factor:Early	Factor:Early	Factor:Late	Factor:Unknown	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Early	Factor:Early	Factor:Late	Factor:Early	Factor:Unknown	Factor:Unknown	Factor:Late	Factor:Early	Factor:Late	Factor:Unknown	Factor:Early	Factor:Early	Factor:Early	Factor:Early	Factor:Early	Factor:Early	Factor:Early	Factor:Early	Factor:Early
Unknown 1 (0.15ppm)	0.002542	0.0019877	0.0013826	0.0014933	0.0042189	0.00080886	0.0038779	0.0034593	0.00088768	0.0031257	0.0018948	0.0025792	0.00088048	0.0021109	0.0019651	0.0017753	0.0015358	0.0012303	0.0017836	0.0021375	0.0031852	0.0032652	0.0035648	0.0013282	0.0023118	0.0035039	0.0030464	0.0026495	0.0030281	0.0031358	0.0018086	0.0017883	0.0023312	0.0015689	0.0024331	0.0023946	0.0017199	0.0023519	0.0031471	0.0023608	0.001095	0.013437	0.0054931	0.0016316	0.0084683	0.0036403	0.0013795	0.0022394	0.0012872	0.0012479	0.0059351	0.0015027	0.0011758	0.0015914	0.0044226	0.0039536	0.0022866	0.0019608	0.0023221	0.0024571	0.0014002	0.0020848	0.0029435	0.00081557	0.0018326	0.0022919	0.0018572	0.000598	0.0010317	0.0013612	0.0013787	0.003684	0.001821	0.0011089	0.0017908	0.0045241	0.0025099	0.0024133	0.0012985	0.0012954	0.0017366	0.0018871
Unknown 2 (0.36ppm)	0.008217	0.0077135	0.0038921	0.0070457	0.010902	0.014715	0.010565	0.012593	0.0073015	0.0083825	0.010679	0.007995	0.0066744	0.0061235	0.0073233	0.0092448	0.012309	0.005146	0.014554	0.0048803	0.010589	0.012656	0.0050878	0.0079151	0.012025	0.014503	0.010618	0.0135	0.011677	0.012083	0.013891	0.0082632	0.0023956	0.013444	0.0064288	0.0065063	0.010698	0.012582	0.0075879	0.013524	0.010572	0.0096096	0.0019617	0.0091341	0.010517	0.0073493	0.013878	0.010436	0.0096776	0.0092108	0.011892	0.0042791	0.0059245	0.0019999	0.002206	0.0098055	0.0096134	0.0095929	0.01905	0.0073726	0.01099	0.0044112	0.013375	0.005843	0.0087643	0.0095164	0.014195	0.0055471	0.0040544	0.0096469	0.0057539	0.0078247	0.012424	0.00070293	0.0078674	0.019877	0.016385	0.013068	0.0071193	0.017021	0.012952	0.011815
Bile acid_1	0.0049572	0.0045253	0.0050189	0.0032136	0.0060975	0.0107	0.004796	0.010502	0.0024698	0.0054633	0.0066525	0.0075657	0.0027274	0.004196	0.0033584	0.0051527	0.004414	0.0023968	0.0064335	0.010376	0.0044074	0.0074674	0.0035604	0.0036418	0.007706	0.0060516	0.008483	0.0052428	0.0056501	0.0058819	0.0044853	0.0035881	0.0071645	0.0039292	0.0039195	0.0041188	0.0044759	0.0054628	0.0020078	0.0089426	0.0041668	0.0055091	0.00093769	0.0031642	0.0086908	0.00353	0.0022885	0.0046703	0.003588	0.0044677	0.0043727	0.0020557	0.0057867	0.0013195	0.00054114	0.0052192	0.0029408	0.002779	0.0053567	0.0043021	0.0070383	0.0031359	0.006243	0.0023201	0.0061987	0.0053474	0.007634	0.0036213	0.0041579	0.0066479	0.0008139	0.0082623	0.0079256	0.0010814	0.0077232	0.0067337	0.0046126	0.0061415	0.0034156	0.0088571	0.0047619	0.0047056
Bile acid_2	0.0033206	0.0035043	0.0032506	0.0024119	0.00437	0.0093864	0.004232	0.0091036	0.0018842	0.004145	0.0049698	0.0054265	0.0020264	0.0025643	0.00344	0.0042829	0.0034333	0.0021752	0.0053582	0.0069476	0.0038514	0.0055135	0.0027967	0.0025607	0.0066724	0.0037733	0.0085654	0.0025757	0.0045387	0.0048593	0.00448	0.0030673	0.0056399	0.0031077	0.0035184	0.0038577	0.0032187	0.0041776	0.0024191	0.0081177	0.0035144	0.0049026	0.00084172	0.003373	0.0073975	0.0028968	0.0017695	0.0042447	0.0032869	0.0030021	0.0028374	0.0018627	0.0040673	0.0012603	0.001186	0.0056049	0.0021131	0.0024691	0.004414	0.0036223	0.0033506	0.003209	0.0045501	0.0013547	0.0066829	0.0051147	0.0054467	0.0031347	0.0027864	0.0032914	0.0012067	0.0059342	0.0058393	0.0010267	0.0059412	0.0053139	0.0040435	0.0044672	0.0040423	0.0052854	0.0034012	0.0039115
3-hydroxyisovaleric acid	0.094941	0.1097	0.1218	0.092155	0.042606	0.18367	0.10029	0.11615	0.07202	0.071651	0.14343	0.15494	0.099486	0.13194	0.073872	0.092566	0.11842	0.081811	0.10191	0.064501	0.085215	0.07008	0.089459	0.10558	0.10085	0.10112	0.089825	0.094242	0.10748	0.10739	0.071582	0.07694	0.11881	0.067561	0.034548	0.081046	0.1011	0.19319	0.13742	0.073585	0.063142	0.11328	0.10241	0.11906	0.090477	0.049755	0.076555	0.085486	0.062085	0.23754	0.11021	0.068311	0.099758	0.085727	0.18865	0.10033	0.094222	0.11811	0.10249	0.089894	0.22433	0.13424	0.15507	0.12543	0.081576	0.10328	0.095841	0.083224	0.086179	0.14	0.079126	0.089554	0.11298	0.055142	0.097715	0.13721	0.17617	0.064484	0.096355	0.24718	0.11433	0.097829
Lactate	0.21788	0.23528	0.2582	0.17311	0.16389	0.2474	0.23191	0.48204	0.17698	0.17408	0.22779	0.29877	0.22755	0.4337	0.2014	0.31043	0.22527	0.27222	0.25995	0.23172	0.33845	0.25113	0.19215	0.2702	0.2146	0.23798	0.20374	0.21826	0.22148	0.23232	0.23207	0.18523	0.1894	0.19192	0.088503	0.1861	0.28067	0.29496	0.21411	1.5509	0.17029	0.27988	0.37145	0.26273	0.24352	0.12186	0.22153	0.39201	0.1887	0.31378	0.26248	0.14801	0.41192	0.18459	0.28672	0.26078	0.20974	0.17437	0.17703	0.2883	0.37602	0.29407	0.24313	0.19536	0.20105	0.21577	0.20704	0.19619	0.15978	0.21703	0.36085	0.23176	0.22649	0.13548	0.30553	0.27784	0.21114	0.25006	0.16507	0.27614	0.21955	0.18223
Unknown 3 (1.85ppm)	0.12922	0.12792	0.13184	0.10936	0.11254	0.12789	0.12441	0.10505	2.4695	0.34012	0.10526	0.11496	0.38785	0.12483	0.10748	0.17507	0.12603	0.12995	0.11497	0.11765	0.10285	0.13305	0.10546	0.11466	0.11368	0.12101	0.11907	0.11763	0.13113	0.12211	0.1013	0.14307	0.13829	0.15846	0.095045	0.10467	0.11586	0.10249	0.1282	0.10697	0.10828	0.11935	0.15228	0.10587	0.10833	0.10917	0.24284	0.11563	0.12124	0.11374	0.12586	0.11753	0.1521	0.14059	0.15958	0.12433	0.12634	0.19777	0.12544	0.1155	0.14463	0.12761	0.1015	0.24848	0.12405	0.09004	0.10911	0.18097	0.15524	0.097486	0.12907	0.11547	0.28597	0.19996	0.14266	0.099469	0.11768	0.11091	0.12541	0.1094	0.11067	0.13716
Acetate	0.095285	0.14985	0.12536	0.10868	0.087659	0.12517	0.19773	0.094137	0.1266	0.15101	0.17232	0.15249	0.11815	0.8999	0.085745	0.10823	0.12662	0.12462	0.10786	0.12599	0.126	0.090296	0.11528	0.14548	0.11239	0.13522	0.097146	0.1146	0.11964	0.14257	0.15821	0.12669	0.16462	0.10836	0.068329	0.11926	0.10052	0.12597	0.13807	0.44605	0.17784	0.13326	0.15502	0.098012	0.10911	0.068197	0.1133	0.18189	0.10675	0.10595	0.12168	0.14734	0.1275	0.33461	0.11926	0.16883	0.18294	0.14411	0.7316	0.15636	0.15519	0.13765	0.15631	0.11841	0.11132	0.12286	0.11652	0.10446	0.11821	0.11766	0.11506	0.13087	0.13591	0.15883	0.13273	0.15425	0.11705	0.10301	0.099384	0.11705	0.12551	0.11629
Acetone	0.11005	0.19744	0.099453	0.1425	0.11106	0.12428	0.12301	0.13767	0.099915	0.17789	0.12406	0.38849	0.35118	0.10248	0.097956	0.10799	0.14384	0.092042	0.10218	0.098167	0.3946	0.12137	0.071158	0.10646	0.19405	0.14151	0.093935	0.15419	0.12036	0.10857	0.10647	0.11787	0.10422	0.091782	0.11526	0.10975	0.11139	0.38901	0.10906	0.12809	0.12812	0.34814	0.13853	0.089718	0.085444	0.10027	0.10479	0.12071	0.10446	0.11474	0.11123	0.098668	0.11267	0.11384	0.18544	0.1014	0.10292	0.080346	0.097895	0.10831	0.11101	0.13215	0.3042	0.23302	0.31604	0.63362	0.18136	0.29359	0.12812	0.099334	0.36923	0.13982	0.093441	0.16256	0.14875	0.13839	0.12479	0.12608	0.14516	0.16266	0.09844	0.14369
Unknown 4 (2.26ppm)	0.10686	0.1331	0.13088	0.13441	0.11241	0.12438	0.38921	0.093999	0.15759	0.18702	0.21827	0.18787	0.14541	0.13915	0.090871	0.11356	0.1902	0.14638	0.13632	0.14742	0.13204	0.13145	0.1715	0.1628	0.13831	0.17816	0.10532	0.14444	0.14629	0.22025	0.29986	0.20759	0.10584	0.12843	0.095734	0.17509	0.13232	0.12145	0.20313	0.10862	0.31781	0.13433	0.12936	0.080319	0.11964	0.10801	0.14778	0.30192	0.13562	0.15678	0.17959	0.21609	0.13096	0.15977	0.21185	0.20797	0.16758	0.12074	0.14481	0.23236	0.17043	0.12085	0.13511	0.16556	0.10606	0.12999	0.1599	0.13891	0.14467	0.10955	0.38174	0.15709	0.10226	0.18213	0.10858	0.13936	0.15386	0.16032	0.10505	0.11428	0.1869	0.15075
Acetoacetate_1	0.12261	0.4829	0.12247	0.22066	0.11797	0.13008	0.28196	0.11266	0.1562	0.1984	0.34032	2.9907	0.64172	0.12623	0.10822	0.12338	0.23282	0.14164	0.12078	0.13234	0.6188	0.13018	0.13284	0.13011	0.32594	0.19763	0.10169	0.22232	0.1409	0.16784	0.23298	0.17906	0.31996	0.1201	0.15084	0.13701	0.1369	0.91667	0.1621	0.11481	0.24568	0.75614	0.12337	0.09339	0.107	0.12187	0.12461	0.21517	0.11815	0.19778	0.15088	0.16204	0.12405	0.14252	0.20179	0.14681	0.13629	0.12322	0.15007	0.1661	0.163	0.27055	0.87369	0.51224	0.13185	1.9604	0.24836	0.5245	0.17892	0.21203	0.34445	0.17763	0.12488	0.23739	0.13014	0.38284	0.16171	0.16997	0.12456	0.31608	0.15097	0.16097
Unknown 5 (2.33ppm)	0.25484	0.24305	0.23562	0.27602	0.26752	0.20571	1.1823	0.15603	0.26572	0.44364	0.45093	0.34193	0.21781	0.29061	0.25578	0.22887	0.25457	0.28825	0.22158	0.5439	0.38622	0.33423	0.385	0.3277	0.24157	0.64777	0.17175	0.27263	0.29187	0.53055	0.39122	0.45393	0.20083	0.38984	0.26868	0.46978	0.29805	0.17948	0.40658	0.14138	0.60729	0.32001	0.32672	0.17118	0.27227	0.32331	0.15616	0.76424	0.24166	0.26137	0.41661	0.40877	0.17343	0.40707	0.66069	0.61324	0.15082	0.24802	0.25018	0.31927	0.37007	0.25055	0.16416	0.37698	0.17977	0.181	0.28554	0.27903	0.23434	0.10956	0.38173	0.32345	0.08053	0.56996	0.22174	0.39952	0.34275	0.23674	0.18789	0.17539	0.42692	0.26305
Pyruvate	0.050109	0.074826	0.043648	0.062264	0.047102	0.062819	0.055818	0.059268	0.05819	0.043584	0.049357	0.21705	0.073509	0.05231	0.047038	0.052197	0.073197	0.048665	0.057001	0.049951	0.089689	0.048157	0.041839	0.045926	0.057545	0.063141	0.046154	0.08469	0.048362	0.053821	0.058195	0.056684	0.053722	0.050733	0.02943	0.043841	0.055074	0.093653	0.061871	0.058628	0.056534	0.11611	0.047398	0.05106	0.048563	0.033312	0.052804	0.055395	0.058727	0.056486	0.046529	0.046025	0.053828	0.068726	0.050961	0.046947	0.051376	0.046286	0.057611	0.055289	0.069875	0.058857	0.076706	0.083333	0.06129	0.11125	0.049373	0.072106	0.049615	0.053164	0.051532	0.060581	0.052893	0.058641	0.063195	0.04715	0.059437	0.050001	0.087698	0.068921	0.041468	0.056453
Citrate	0.27219	1.0276	0.47417	0.31789	0.37613	1.2397	0.59135	0.40922	0.15045	0.55764	0.79902	1.0004	0.3599	0.77964	0.32237	0.30414	0.26838	0.19115	0.36053	0.55991	0.38147	0.18222	0.20866	0.3608	0.28118	0.32213	0.17052	0.40412	0.518	0.47184	0.19463	0.23542	0.77814	0.20948	0.14549	0.12104	0.19558	0.48383	0.61735	0.44583	0.1889	0.44284	0.15718	0.76128	0.4695	0.36319	0.27814	0.83202	0.25551	0.41106	0.48747	0.46843	0.56617	0.4588	0.3535	0.13619	0.17821	0.39423	0.32094	0.50174	0.78391	0.28058	0.67958	0.41656	0.27507	0.49008	0.51917	0.27153	0.46333	0.83673	0.51019	0.24131	0.52579	0.37851	0.22986	0.57284	0.89188	0.22565	0.2217	0.78952	0.27581	0.50353
Dimethylamine (DMA)	0.25083	0.37787	0.24776	0.43111	0.23555	0.64705	0.37056	0.33783	0.48893	0.2459	0.31199	0.35828	0.34368	0.34274	0.22208	0.358	0.92429	0.35537	0.41971	0.31133	0.39542	0.29237	0.37991	0.33314	0.38292	0.32844	0.31318	0.36947	0.24643	0.28329	0.48785	0.32757	0.23127	0.24069	0.14416	0.40882	0.22286	0.3312	0.39486	0.33864	0.54481	0.42056	0.14587	0.33214	0.25107	0.057224	0.50507	0.4397	0.21651	0.3389	0.34402	0.21432	0.41181	0.28104	0.42156	0.29477	0.32787	0.25434	0.27207	0.28587	0.46757	0.21803	0.36972	0.43983	0.31305	0.5194	0.31997	0.3766	0.48264	0.60235	0.31872	0.42272	0.39987	0.30653	0.24505	0.41618	0.5098	0.23504	0.39878	0.48061	0.21122	0.52955
Unknown 6 (2.77ppm)	0.060091	0.059108	0.09356	0.063301	0.043522	0.12875	0.066651	0.066411	0.075258	0.066294	0.094678	0.069423	0.052949	0.064933	0.074879	0.09769	0.094896	0.057414	0.065604	0.054397	0.057541	0.075231	0.073154	0.067375	0.054462	0.061852	0.095694	0.057977	0.068956	0.074413	0.08587	0.057148	0.063616	0.067737	0.023876	0.07447	0.064113	0.049521	0.076832	0.079727	0.063221	0.064518	0.029837	0.083618	0.063288	0.032726	0.084498	0.057089	0.045181	0.069134	0.051424	0.05959	0.064347	0.0788	0.053156	0.067698	0.078319	0.21941	0.08037	0.11567	0.070461	0.11238	0.065707	0.068087	0.063617	0.062508	0.089624	0.068772	0.095526	0.19109	0.066124	0.08216	0.065652	0.06171	0.062737	0.072423	0.10594	0.064576	0.081528	0.076761	0.062457	0.077719
Methylguanidine	0.067595	0.091062	0.1041	0.091097	0.065196	0.18684	0.10771	0.10095	0.096825	0.11048	0.10307	0.090644	0.10742	0.085505	0.086949	0.10178	0.13417	0.09963	0.1009	0.080595	0.079534	0.077475	0.079365	0.096952	0.087156	0.1002	0.10499	0.089242	0.070455	0.094114	0.10009	0.086033	0.13233	0.19454	0.038882	0.072603	0.10118	0.11081	0.68075	0.098846	0.10936	0.11036	0.052581	0.099653	0.079732	0.047593	0.58085	0.077577	0.07419	0.086061	0.069479	0.065169	0.10585	0.096799	0.068832	0.092649	0.13387	0.10489	0.075102	0.09659	0.14474	0.19854	0.09817	0.099187	0.093097	0.091723	0.12566	0.10495	2.174	0.17493	0.10822	0.11517	0.11333	0.058039	0.08984	0.10851	0.16601	0.06681	0.10717	0.11873	0.15568	0.10355
Unknown 7 (3.08ppm)	0.53989	0.32598	0.29723	0.34539	0.46863	0.28412	0.23609	0.26376	0.65289	0.34178	0.27299	0.31157	0.32915	0.24253	0.39454	0.29098	0.3383	0.21696	0.25333	0.31923	0.49322	0.39991	0.10969	0.25276	0.25934	0.33347	0.40153	0.29817	0.4748	0.33722	0.18176	0.33264	0.33363	0.22347	0.47106	0.21457	0.25704	0.23411	0.2618	0.237	0.21707	0.36214	0.51645	0.31546	0.31514	0.67386	0.26181	0.308	0.26175	0.28871	0.32054	0.23274	0.27352	0.24127	0.7926	0.22984	0.227	0.24457	0.40615	0.2451	0.28156	0.24475	0.19047	0.33377	0.35757	0.16173	0.37414	0.25511	0.35971	0.18066	0.55091	0.32303	0.16048	1.0097	0.33719	0.1977	0.3954	0.49732	0.26527	0.29851	0.3474	0.35764
Choline	0.13403	0.19956	0.15208	0.16696	0.11449	0.16448	0.15017	0.11449	0.093722	0.10245	0.21403	0.25548	0.13809	0.16816	0.10898	0.1382	0.21077	0.26653	0.20197	0.13367	0.13718	0.14152	0.16626	0.14857	0.20973	0.19339	0.18995	0.39684	0.082348	0.16927	0.12353	0.15987	0.12035	0.19736	0.15826	0.12598	0.17499	0.1833	0.17895	0.15931	0.13034	0.29091	0.16441	0.11637	0.20531	0.071895	0.14752	0.13808	0.1299	0.24401	0.15486	0.089322	0.1714	0.13532	0.12982	0.11754	0.14566	0.10624	0.26456	0.098029	0.23554	0.13686	0.22048	0.1775	0.15598	0.25678	0.166	0.15779	0.16761	0.16302	0.12307	0.22562	0.14303	0.23995	0.19934	0.14721	0.16226	0.13526	0.22654	0.22195	0.15642	0.21442
Scylloinositol (Quantification unreliable because of some overlap)	0.379	0.24088	0.19482	0.27907	0.31538	0.19142	0.18454	0.19258	0.13001	0.20327	0.14747	0.28896	0.21091	0.14999	0.29015	0.1639	0.3459	0.19032	0.25399	0.19615	0.22747	0.29505	0.10052	0.19077	0.17193	0.22423	0.19852	0.26375	0.31739	0.20058	0.17473	0.20969	0.19707	0.15538	0.35014	0.19763	0.15213	0.15012	0.15406	0.15792	0.12108	0.20322	0.32388	0.26546	0.11564	0.36636	0.19826	0.19507	0.15692	0.23074	0.23974	0.12313	0.26687	0.18019	0.48695	0.20606	0.2324	0.1054	0.24624	0.13113	0.18485	0.21407	0.097282	0.21176	0.25353	0.074975	0.2169	0.28313	0.24237	0.15679	0.24223	0.20204	0.072154	0.89339	0.35389	0.086448	0.31111	0.24293	0.25314	0.16426	0.20546	0.45644
Taurine	0.25682	0.5468	0.26647	0.52975	0.34822	0.40401	0.27487	0.38527	0.33519	0.46199	0.42579	0.78734	1.4993	0.37802	0.35894	0.43766	0.71058	0.32844	0.32228	0.50795	0.19003	0.25535	0.23705	0.52191	0.60696	0.63776	0.30861	0.32469	0.21135	0.45163	0.44894	0.45787	0.49995	0.35052	0.24407	0.33327	0.21933	0.59875	0.38825	0.34528	0.49925	0.71071	0.59081	0.5261	0.28901	0.22582	0.34447	0.70153	0.20041	0.75654	0.36423	0.15797	0.40912	0.50532	0.26546	0.33701	0.30286	0.39472	0.44258	0.28699	0.51454	0.38174	0.73436	0.82466	0.34339	0.43248	0.40336	0.53996	0.47169	0.33817	0.54714	0.41373	0.48534	0.65806	0.36958	0.29115	0.52859	0.2055	0.62665	0.23923	0.29208	0.41594
Acetoacetate_2	0.092126	0.28294	0.10557	0.14184	0.087914	0.12909	0.11108	0.13065	0.49347	0.19436	0.3574	1.2375	0.34928	0.14172	0.095253	0.11387	0.1238	0.09434	0.091569	0.10164	0.29019	0.12662	0.085712	0.12148	0.20462	0.14624	0.083032	0.15031	0.14542	0.093114	0.2177	0.11525	0.21519	0.089934	0.076092	0.12322	0.088675	0.47321	0.16672	0.086637	0.099621	0.37108	0.07981	0.10551	0.088573	0.07217	0.23831	0.12212	0.1131	0.11797	0.090114	0.070325	0.16402	0.12309	0.094761	0.13586	0.15091	0.17637	0.09316	0.097274	0.16035	0.1848	0.52683	0.45233	0.12048	0.80158	0.16852	0.3479	0.25455	0.14174	0.21639	0.14622	0.13945	0.16364	0.12089	0.23056	0.10722	0.13879	0.18868	0.15151	0.11735	0.1434
4-hydroxyphenylacetate (4-HPA)_1	0.092126	0.28294	0.10557	0.14184	0.087914	0.12909	0.11108	0.13065	0.49347	0.19436	0.3574	1.2375	0.34928	0.14172	0.095253	0.11387	0.1238	0.09434	0.091569	0.10164	0.29019	0.12662	0.085712	0.12148	0.20462	0.14624	0.083032	0.15031	0.14542	0.093114	0.2177	0.11525	0.21519	0.089934	0.076092	0.12322	0.088675	0.47321	0.16672	0.086637	0.099621	0.37108	0.07981	0.10551	0.088573	0.07217	0.23831	0.12212	0.1131	0.11797	0.090114	0.070325	0.16402	0.12309	0.094761	0.13586	0.15091	0.17637	0.09316	0.097274	0.16035	0.1848	0.52683	0.45233	0.12048	0.80158	0.16852	0.3479	0.25455	0.14174	0.21639	0.14622	0.13945	0.16364	0.12089	0.23056	0.10722	0.13879	0.18868	0.15151	0.11735	0.1434
Glycine	0.31911	0.57319	0.37312	0.35417	0.31489	0.61232	0.60413	0.47509	0.24491	0.70474	0.71707	0.64461	0.27381	3.2067	0.3301	0.25658	0.34107	0.28314	0.35887	0.47102	0.29796	0.26244	0.22496	0.49075	0.72761	0.57633	0.44094	0.36182	1.1286	0.28787	0.64671	0.32403	0.42851	0.27314	0.27616	0.25172	0.34873	1.753	0.47768	0.34547	0.35701	0.48554	0.30204	0.72174	0.29052	0.45299	0.47321	0.6739	0.24183	0.43425	0.4197	0.22842	0.97607	0.24918	0.53255	0.28508	0.27908	1.0659	0.28747	0.25471	1.3933	0.25854	0.47244	1.857	0.44979	0.49436	0.83938	0.34052	0.39919	0.72589	0.34872	0.51232	0.59968	0.84915	0.64231	1.3553	0.64734	0.31594	1.1436	0.67972	0.43063	0.53745
Mannitol_1	7.9482	3.551	4.2061	4.6419	9.4	2.5116	3.2881	2.7012	2.7198	5.7136	2.4221	3.5427	4.2969	3.1064	8.2892	3.2994	3.5024	4.8293	2.518	3.9108	5.0473	7.1498	0.51719	3.765	3.3019	5.0583	5.9919	4.5954	9.255	4.6644	3.1621	4.9546	5.1569	3.4653	11.265	4.9724	3.0612	2.5384	3.3995	2.3711	2.5904	3.0603	10.285	4.6405	3.3903	11.928	3.8591	4.2753	4.4406	3.0722	5.2042	4.2163	3.1376	3.768	15.805	2.7647	3.8241	2.8962	5.059	2.3117	2.8064	2.1434	0.40766	9.9166	4.9418	0.48596	3.1476	7.0386	5.5678	0.46858	6.9864	4.0101	0.78678	25.971	4.0088	0.36631	4.8469	7.6586	3.5324	4.1541	4.6624	10.332
Mannitol_2	9.1529	3.6517	3.9893	4.6874	8.0596	2.5047	2.5942	3.0201	3.0319	5.8165	2.6141	3.4728	4.5808	2.8342	7.2686	3.3931	3.3719	4.4583	2.4237	3.8859	5.3944	8.0089	0.53126	3.2212	3.1329	4.8118	4.61	4.4453	6.481	4.6455	2.7875	4.7077	4.5099	3.4648	9.3425	4.4475	2.7997	2.4318	3.023	2.256	2.3931	2.8765	9.0676	4.6521	3.2464	10.052	3.8675	4.2785	4.3223	3.126	5.5966	4.0166	3.2795	3.8167	14.551	2.2615	3.8668	2.6938	4.8589	2.2861	2.5896	2.2155	0.41673	10.867	5.1126	0.5356	3.3209	6.3427	4.1877	0.49496	5.6645	3.9149	1.755	20.479	3.3603	0.36445	4.9287	8.0549	3.5627	3.8403	4.7543	9.7497
Creatine	0.25509	0.1918	0.48118	0.23576	0.17409	0.22492	0.26833	0.19565	0.24486	0.14096	0.21454	0.15094	0.21052	0.42255	0.45257	0.54052	0.29432	0.34953	0.21154	0.26508	0.16008	0.21396	0.26982	0.23351	0.19987	0.21454	0.20902	0.19737	0.23554	0.22187	0.20334	0.25743	0.22364	0.23926	0.0018654	0.27909	0.22156	0.23377	0.25023	0.2198	0.17654	0.22568	1.0992	0.29832	0.23114	0.023061	0.298	0.223	0.29336	0.24689	0.25737	0.25491	0.25285	0.93881	0.65215	0.49294	0.24027	0.29184	0.24422	0.49356	0.58402	0.95548	0.21052	0.20405	0.25181	0.22764	0.18862	0.2124	0.25766	0.2832	0.84435	0.23062	0.17086	0.29277	0.21615	1.223	0.29157	0.51029	0.24962	0.1939	0.49522	0.32465
Glycolate	0.31326	0.30528	0.2984	0.24556	0.091958	0.3273	0.24949	0.1835	0.18455	0.14652	0.25215	0.22946	0.22169	0.4079	0.14674	0.29215	0.24708	0.23487	0.24337	0.20024	0.20573	0.19192	0.34355	0.29899	0.18775	0.22321	0.24541	0.34307	0.28797	0.20158	0.18382	0.22808	0.26641	0.15429	-0.017766	0.26551	0.23257	0.36183	0.22838	0.17887	0.23393	0.281	0.17139	0.29388	0.20971	-0.0022207	0.27592	0.27542	0.29211	0.21248	0.29099	0.29041	0.21873	0.2351	0.25418	0.20518	0.25704	0.36101	0.29951	0.21823	0.36085	0.22786	0.255	0.21123	0.24369	0.26645	0.18162	0.19368	0.2442	0.27751	0.21555	0.243	0.20396	0.14448	0.17706	0.34261	0.31323	0.20128	0.2929	0.22339	0.31908	0.24153
Hippurate_1	0.44549	0.36625	0.72537	0.45701	0.23347	0.511	0.44703	0.53397	1.2639	0.50505	0.34218	0.56382	0.44427	0.78587	0.47749	0.57249	0.62359	0.74095	0.70581	0.6369	0.3577	0.3224	0.64789	0.99848	0.58198	0.49741	0.46216	0.49003	0.87202	0.45372	0.5368	0.76053	0.8607	0.76708	-0.025943	0.7518	0.46114	0.60831	2.3205	0.34065	1.1667	0.64573	0.33451	0.53793	0.36917	-0.0075072	0.54372	0.3954	0.50536	0.56158	0.71231	1.5134	0.79909	0.88957	2.16	0.55282	0.70875	0.46369	0.39017	0.63097	0.57117	1.2629	0.49932	0.38604	0.39633	0.37036	0.35804	0.42285	0.50137	0.93605	0.45858	0.52416	0.33014	0.39521	0.37095	0.43691	0.42689	0.33302	0.46837	0.49243	0.51143	0.38635
Hydroxyhippurate	0.44549	0.36625	0.72537	0.45701	0.23347	0.511	0.44703	0.53397	1.2639	0.50505	0.34218	0.56382	0.44427	0.78587	0.47749	0.57249	0.62359	0.74095	0.70581	0.6369	0.3577	0.3224	0.64789	0.99848	0.58198	0.49741	0.46216	0.49003	0.87202	0.45372	0.5368	0.76053	0.8607	0.76708	-0.025943	0.7518	0.46114	0.60831	2.3205	0.34065	1.1667	0.64573	0.33451	0.53793	0.36917	-0.0075072	0.54372	0.3954	0.50536	0.56158	0.71231	1.5134	0.79909	0.88957	2.16	0.55282	0.70875	0.46369	0.39017	0.63097	0.57117	1.2629	0.49932	0.38604	0.39633	0.37036	0.35804	0.42285	0.50137	0.93605	0.45858	0.52416	0.33014	0.39521	0.37095	0.43691	0.42689	0.33302	0.46837	0.49243	0.51143	0.38635
Tartrate	0.031487	0.045544	0.070085	0.043855	0.038305	0.057218	0.049423	0.044991	0.051179	0.02217	0.042509	0.045683	0.042397	0.070372	0.13169	0.10606	0.066529	0.047782	0.054494	0.061547	0.038224	0.037561	0.035895	0.053058	0.039984	0.042497	0.038756	0.048957	0.045017	0.038588	0.058303	0.053433	0.06765	0.055463	-0.078371	0.05415	0.055432	0.039183	0.05627	0.055943	0.065134	0.052303	0.024784	0.057702	0.21745	-0.056921	0.074488	0.047245	0.072591	0.054075	0.046808	0.074771	0.056005	0.052671	0.13767	0.10579	0.053394	0.077139	0.048671	0.11815	0.046603	0.071104	0.045299	0.053538	0.049804	0.06086	0.042615	0.051278	0.06044	0.052695	0.039613	0.10237	0.040095	0.025823	0.065934	0.033844	0.044569	0.033787	0.056117	0.048144	0.039687	0.04855
Unknown 8 (6.07ppm)	0.00581	0.0054226	0.0062856	0.0071503	0.0066619	0.0076654	0.0057803	0.0061846	0.0035576	0.0062465	0.0094517	0.0060405	0.0063824	0.0055526	0.0087466	0.0072311	0.0073549	0.0053432	0.0074025	0.0074196	0.0058922	0.0056307	0.0057425	0.0070282	0.005894	0.008069	0.0081093	0.0065868	0.0074422	0.0073519	0.0062473	0.0060941	0.0068167	0.0050329	0.0095879	0.0062655	0.0077819	0.0061824	0.0069443	0.0052674	0.0050029	0.0064334	0.010056	0.0085626	0.0050653	0.0099616	0.006419	0.0050504	0.0065877	0.006984	0.0097904	0.0053778	0.0061332	0.0062829	0.0060731	0.0047979	0.0065832	0.0060073	0.0055417	0.0053715	0.0068725	0.0072503	0.0077432	0.0066745	0.0052375	0.0075658	0.006491	0.0057335	0.0064752	0.0085767	0.0071238	0.0051708	0.0079919	0.0052372	0.0045568	0.0080834	0.010975	0.0066339	0.0076109	0.0099922	0.0067029	0.0062513
Unknown 9 (6.18ppm)	0.0033538	0.0016005	0.0034855	0.0033369	0.0021098	0.0034754	0.0025503	0.0036816	0.0040664	0.002511	0.0046265	0.0027054	0.0022434	0.0033576	0.0051466	0.0032126	0.0050959	0.0032335	0.0024778	0.0031322	0.002315	0.0026737	0.0030995	0.004177	0.0031319	0.0020575	0.0022329	0.0025801	0.0019675	0.0032494	0.0045493	0.0065165	0.0033508	0.0073008	0.010819	0.0031563	0.0079042	0.0049473	0.0024762	0.0019916	0.027352	0.0011181	0.0048205	0.011618	0.01626	0.0096647	0.0031314	0.0021536	0.0034382	0.0034264	0.0026239	0.0037604	0.0023881	0.0040234	-0.0048088	0.00085427	0.0024775	0.0030893	0.0023479	0.0035706	0.00347	0.0035742	0.003161	0.0027273	0.0021918	0.0067517	0.0027594	0.0023046	0.0026794	0.0039192	0.0034544	0.0021794	0.0036159	0.0041497	0.0021942	0.0035735	0.0035848	0.0022198	0.0026577	0.0032711	0.0028251	0.0018829
Fumarate	0.0043822	0.005076	0.004576	0.0043063	0.0028684	0.0040024	0.0043491	0.0043543	0.0067429	0.0079165	0.0032713	0.007111	0.0051424	0.0092028	0.0042843	0.0034506	0.0049547	0.0049959	0.0032634	0.0024463	0.0054143	0.002483	0.0043148	0.0039556	0.0055273	0.0026094	0.0020082	0.005276	0.0031995	0.0023146	0.0027245	0.0032253	0.0037061	0.0043557	0.0073347	0.0024255	0.0039137	0.0055371	0.0068587	0.0061233	0.0023014	0.0046658	0.0039256	0.0033092	0.0059827	0.0079269	0.003852	0.0037465	0.0056	0.0053224	0.0031698	0.0061129	0.0033807	0.0085665	-0.0022752	0.0021886	0.0051138	0.0083194	0.0041016	0.0064031	0.0028026	0.0071263	0.0036909	0.0042817	0.0024228	0.003893	0.0059175	0.0027637	0.0040187	0.0050781	0.0042691	0.0031674	0.0027344	0.003516	0.0096412	0.0041859	0.0041034	0.0026069	0.002694	0.0060207	0.0054932	0.0022848
4-hydroxyphenylacetate (4-HPA)_2	0.056504	0.04222	0.22348	0.053708	0.043047	0.26855	0.18464	0.075778	1.3358	2.4262	0.28842	0.1661	2.8823	0.075629	0.033879	0.38769	0.22597	0.069034	0.034684	0.071799	0.053037	0.17433	0.20462	0.10405	0.042462	0.20774	0.10028	0.072645	0.073871	0.070412	0.17645	0.35464	0.42593	0.60894	0.038758	0.13598	0.21642	0.18127	0.13703	0.058936	0.12763	0.091651	0.27962	0.050902	0.11197	0.039322	0.84471	0.20884	0.29663	0.21157	0.062783	0.069872	0.1513	0.11937	0.049805	0.076438	0.15916	0.58417	0.093845	0.31379	0.16498	0.070877	0.073414	4.2004	0.076243	0.13438	0.034956	1.3504	0.089082	0.052518	0.053263	0.23313	2.4422	0.041397	0.055592	0.0433	0.059172	0.071924	0.14179	0.31233	0.11968	0.028912
Hippurate_2	0.1719	0.10553	0.43773	0.19819	0.055227	0.13843	0.22467	0.28263	1.0182	0.39618	0.12759	0.25617	0.18241	0.4172	0.30622	0.1549	0.24551	0.48464	0.40717	0.29164	0.10018	0.086857	0.2792	0.66442	0.31511	0.20458	0.1842	0.11443	0.69428	0.16592	0.42748	0.41437	0.54703	0.42886	0.074944	0.39319	0.11728	0.28005	1.7125	0.11433	0.49733	0.30549	0.072868	0.25225	0.096421	0.038091	0.20586	0.10908	0.22933	0.1597	0.41538	1.1234	0.25851	0.52283	1.5169	0.2348	0.40177	0.10214	0.1553	0.32159	0.20225	1.0067	0.13427	0.095579	0.1183	0.076675	0.10753	0.17199	0.13344	0.56477	0.12273	0.18339	0.10621	0.11625	0.082118	0.074544	0.13639	0.14074	0.076411	0.42402	0.12596	0.09158
Hippurate_3	0.087113	0.049458	0.21351	0.099686	0.033471	0.064386	0.11275	0.13861	0.48306	0.18159	0.12282	0.11418	0.077889	0.20612	0.13945	0.15597	0.12615	0.22532	0.18916	0.12737	0.055181	0.046064	0.13708	0.31843	0.15403	0.10184	0.086649	0.059377	0.31423	0.085085	0.13223	0.19599	0.26777	0.21336	0.050192	0.1965	0.056807	0.14388	0.80535	0.057152	0.26013	0.14152	0.034149	0.13987	0.05081	0.033739	0.087396	0.05962	0.11849	0.08233	0.20117	0.50277	0.13818	0.25112	0.66614	0.11518	0.1847	0.040383	0.072738	0.15165	0.087024	0.45988	0.062588	0.045692	0.054767	0.05457	0.047861	0.084562	0.068514	0.2429	0.071492	0.087148	0.051143	0.08038	0.045648	0.035599	0.064985	0.068002	0.04586	0.25234	0.059382	0.051163
Aminohippurate (Quantification unreliable because of some overlap)	0.22761	0.172	0.12493	0.1441	0.2635	0.14487	0.14385	0.11	0.11463	0.11371	0.15938	0.15387	0.11371	0.089312	0.20831	0.12785	0.1571	0.15152	0.13388	0.14955	0.16394	0.1775	0.057068	0.11945	0.10462	0.18807	0.14984	0.16339	0.20113	0.14496	0.13477	0.1343	0.1232	0.1073	0.29021	0.15032	0.12804	0.11361	0.11421	0.099704	0.10156	0.14272	0.23565	0.15861	0.086827	0.27405	0.13298	0.11184	0.11245	0.11505	0.17219	0.095481	0.1372	0.1073	0.39623	0.10785	0.13294	0.094041	0.13178	0.093065	0.12936	0.082182	0.089689	0.29647	0.10422	0.1128	0.12383	0.19014	0.16098	0.11282	0.17822	0.11102	0.091304	0.53504	0.065737	0.073066	0.16601	0.087604	0.13371	0.15858	0.14828	0.21228
Indoxylsulfate	0.054668	0.03108	0.080854	0.058822	0.025202	0.074928	0.11196	0.025746	0.085205	0.029287	0.047379	0.044828	0.027145	0.074023	0.044312	0.054347	0.039981	0.082861	0.038099	0.10128	0.029705	0.046494	0.083579	0.03459	0.041369	0.0555	0.028118	0.027531	0.043812	0.047054	0.029573	0.062376	0.027015	0.087421	0.031377	0.070767	0.066025	0.034397	0.042881	0.019859	0.11016	0.041711	0.032891	0.057784	0.0361	0.025701	0.036504	0.11515	0.071207	0.055463	0.068078	0.2157	0.02741	0.11746	0.050058	0.070865	0.049292	0.089309	0.070617	0.13917	0.084095	0.038963	0.040928	0.018396	0.049951	0.031744	0.048342	0.033943	0.034042	0.039487	0.044689	0.049984	0.042664	0.025539	0.020803	0.043411	0.035384	0.073238	0.024435	0.051306	0.082632	0.024687
Hippurate_4	0.17304	0.092625	0.45584	0.26554	0.070705	0.17722	0.21493	0.30317	1.1623	0.43859	0.14882	0.26559	0.16179	0.45622	0.285	0.16785	0.34703	0.52117	0.3918	0.29369	0.10922	0.07959	0.32309	0.72814	0.40715	0.18556	0.19544	0.099292	0.76035	0.17086	0.43318	0.51232	0.73919	0.49421	0.077354	0.4206	0.11834	0.4089	1.785	0.11392	0.6047	1.0383	0.054519	0.29206	0.075099	0.071838	0.191	0.12322	0.25232	0.17335	0.48981	1.3465	0.32699	0.55663	1.79	0.27616	0.48257	0.081202	0.14524	0.30962	0.20512	1.0401	0.24746	0.065711	0.13009	0.090049	0.10277	0.15356	0.17194	0.61441	0.19788	0.19265	0.089473	0.11554	0.15732	0.19114	0.17946	0.13921	0.071141	0.72663	0.13473	0.070204
Hypoxanthine_1	0.019153	0.013937	0.0086517	0.011827	0.018709	0.023682	0.0093784	0.014253	0.0098416	0.01926	0.03535	0.017913	0.012183	0.0045019	0.0052914	0.0078439	0.060674	0.0066012	0.010282	0.0089565	0.010923	0.0083799	0.011589	0.0056473	0.0098668	0.013446	0.012598	0.012239	0.0096277	0.0093058	0.011481	0.028023	0.021957	0.019025	0.0074441	0.010994	0.011125	0.015678	0.018803	0.014461	0.0071893	0.0089863	0.024789	0.15238	0.018644	0.007633	0.0071851	0.0082884	0.0064185	0.01473	0.010207	0.0058456	0.18263	0.0073095	0.0054627	0.0044621	0.006284	0.010445	0.01171	0.0076925	0.017962	0.0075796	0.01077	0.027699	0.012592	0.02797	0.013482	0.039105	0.01649	0.022295	0.012951	0.0076787	0.029499	0.006081	0.012182	0.026331	0.015065	0.011318	0.01355	0.025243	0.0091376	0.013124
Hypoxanthine_2	0.014217	0.023921	0.0078886	0.019886	0.021821	0.035615	0.028145	0.020815	0.010432	0.01909	0.034716	0.013053	0.017925	0.0090703	0.010221	0.013707	0.011863	0.0087379	0.015629	0.013887	0.010929	0.0077343	0.014143	0.031192	0.014537	0.014195	0.015404	0.016414	0.013631	0.014678	0.0075073	0.096584	0.025303	0.19804	0.0084599	0.011532	0.013988	0.015215	0.022445	0.01829	0.2349	0.012094	0.026424	0.027442	0.1265	0.0089239	0.011452	0.010845	0.0064646	0.016496	0.017188	0.0057042	0.035155	0.01291	0.01021	0.017855	0.013383	0.009225	0.0093217	0.010842	0.024428	0.0095794	0.019833	0.0078114	0.016488	0.11087	0.01513	0.02859	0.017568	0.027477	0.014398	0.01131	0.037875	0.0075932	0.013165	0.01816	0.038445	0.017349	0.018213	0.02703	0.011502	0.018918
Formate	0.035454	0.022766	0.021506	0.031489	0.035003	0.020557	0.01582	0.02654	0.015261	0.015244	0.02507	0.027482	0.016787	0.055472	0.043318	0.023766	0.014925	0.02855	0.020517	0.025572	0.020827	0.020534	0.025128	0.07476	0.024521	0.033403	0.016585	0.024096	0.026275	0.021373	0.0092003	0.018762	0.02387	0.026519	0.015842	0.015509	0.027333	0.026716	0.02267	0.024315	0.017812	0.014605	0.038181	0.029572	0.01513	0.022589	0.015698	0.023962	0.020232	0.042428	0.023662	0.025678	0.021574	0.095683	0.029352	0.020524	0.01011	0.017139	0.0053872	0.0306	0.049404	0.025507	0.021314	0.031228	0.012165	0.017725	0.011359	0.015403	0.015975	0.018482	0.023064	0.01669	0.037418	0.036306	0.029435	0.024613	0.022001	0.023254	0.01636	0.018801	0.019601	0.017658
Unknown 10 (8.77ppm)	0.001337	0.0028791	0.018444	0.0087445	0.0018634	0.0012525	0.0010518	0.0067529	0.040991	0.0060372	0.0055582	0.0011968	0.001726	0.0019267	0.0026257	0.0081904	0.00088679	0.030722	0.0011824	0.0017838	0.0039732	0.0030781	0.039329	0.0034228	0.016774	0.0011372	0.0053307	0.0064991	0.0014566	0.0011735	0.0036087	0.0057983	0.0027323	0.027777	0.0073213	0.0037639	0.011556	0.014736	0.0071599	0.0097196	0.0019268	0.0077747	0.0022936	0.0060693	0.0048424	0.006023	0.0017699	0.002701	0.040326	0.0015419	0.0012854	0.038088	0.00055762	0.055514	-0.003329	0.0015743	0.0017747	0.035536	0.0014751	0.028505	0.0012395	0.031155	0.0056568	0.0015793	0.008125	0.002304	0.0034316	0.001927	0.0050159	0.0021215	0.0031967	0.01016	0.0026371	0.0069451	0.0051001	0.0042189	0.00066013	0.0025993	0.0039192	0.00040024	0.0035146	0.001562
Trigonelline_1	0.01721	0.034096	0.19398	0.087607	0.0069084	0.029952	0.024177	0.016141	0.061198	0.0051535	0.059727	0.013406	0.0094308	0.029313	0.01375	0.034894	0.0058137	0.1035	0.01144	0.0085563	0.030402	0.014772	0.19568	0.025607	0.16453	0.025172	0.045483	0.013278	0.03729	0.014219	0.012563	0.044638	0.03522	0.10633	0.016518	0.030647	0.057333	0.11712	0.0649	0.065358	0.015501	0.025098	0.0057464	0.090836	0.024107	0.016198	0.011981	0.0097503	0.08845	0.015378	0.0093798	0.11823	0.024728	0.068796	0.007745	0.0096267	0.017951	0.2266	0.013461	0.12597	0.012629	0.27604	0.031946	0.0051876	0.032675	0.015712	0.01162	0.013477	0.064823	0.012794	0.026207	0.057761	0.010595	0.03264	0.085872	0.025065	0.0055562	0.0098631	0.03652	0.0069086	0.025396	0.010776
Trigonellinamide_1	0.0060843	0.01108	0.007303	0.0060371	0.010074	0.0084504	0.01332	0.0096209	0.0040429	0.0032437	0.0058095	0.011689	0.0057091	0.0045357	0.0062314	0.0052314	0.0069278	0.0078962	0.0071182	0.0068871	0.0062665	0.0066215	0.014804	0.0056124	0.0097634	0.0068532	0.0066719	0.0090819	0.0024601	0.004944	0.006914	0.0040488	0.012182	0.0082848	0.0089709	0.0060753	0.004581	0.0089266	0.0054567	0.010309	0.0050147	0.0043657	0.0057503	0.0049889	0.0095478	0.0074395	0.0054378	0.0044066	0.0045326	0.0061553	0.0065545	0.0054879	0.012849	0.0043113	0.0073476	0.004362	0.0065719	0.006774	0.0089007	0.0073187	0.010092	0.010723	0.0053424	0.0096188	0.0083333	0.010617	0.0085703	0.0066218	0.011516	0.010936	0.0036116	0.0051304	0.011873	0.0047913	0.0035836	0.010851	0.013815	0.011347	0.0060192	0.0052598	0.012377	0.0086504
Trigonellinamide_2	0.0053953	0.013063	0.0072814	0.0060897	0.0094969	0.0091723	0.012614	0.0090416	0.0034292	0.0022845	0.0050386	0.011496	0.0052933	0.0048737	0.0059812	0.0046214	0.0071816	0.0074653	0.0072683	0.0065984	0.0056693	0.0053192	0.014826	0.0047092	0.0097201	0.0071269	0.0055622	0.0086097	0.0035467	0.0044886	0.0065003	0.0040672	0.010385	0.0078224	0.0074186	0.0060046	0.0047582	0.0091824	0.005514	0.0090245	0.0047262	0.0040609	0.0053631	0.0047511	0.0084317	0.0068973	0.0049403	0.0042344	0.0042906	0.0063426	0.0056196	0.0048236	0.011794	0.0039687	0.0073	0.0056158	0.0063176	0.0074615	0.0072425	0.0066589	0.0093467	0.010708	0.0045416	0.0078891	0.0076595	0.010754	0.0071528	0.0061243	0.011953	0.010608	0.0032238	0.0047679	0.010271	0.0042404	0.0031183	0.0083085	0.011755	0.011566	0.0062403	0.0047708	0.011396	0.0082758
Trigonelline_2	0.0088828	0.022937	0.10121	0.049477	0.0075403	0.019588	0.016252	0.0075932	0.031576	0.0012603	0.042457	0.0058992	0.0035625	0.015937	0.0058889	0.021484	0.0014623	0.070423	0.0060048	0.004631	0.01204	0.0077255	0.1155	0.0077202	0.10923	0.012388	0.018171	0.0055153	0.018853	0.010313	0.004855	0.024409	0.018368	0.068495	0.008564	0.021015	0.031978	0.055027	0.0308	0.030779	0.0082698	0.0094716	0.0033274	0.059457	0.014688	0.0094925	0.006121	0.0035451	0.039519	0.011931	0.0036768	0.063017	0.01307	0.041568	0.0042775	0.012056	0.0066423	0.11135	0.0084885	0.090162	0.0063156	0.15507	0.014584	0.0014178	0.016188	0.0052927	0.0063179	0.0055999	0.034672	0.0064025	0.01355	0.03233	0.0024443	0.013714	0.04626	0.012542	0.0019206	0.0026116	0.03094	0.0023122	0.017247	0.0021907
Trigonellinamide_3	0.0031319	0.010969	0.0078599	0.0050808	0.0075822	0.010636	0.014479	0.0072341	0.0030266	0.0025805	0.0053873	0.011158	0.0056397	0.0045552	0.0053511	0.003756	0.0065855	0.0056247	0.0056995	0.0069843	0.0074563	0.0051042	0.016188	0.0044332	0.007608	0.0071285	0.0045837	0.0095498	0.0022047	0.0031694	0.0074566	0.0036217	0.010083	0.0088275	0.0055924	0.0039202	0.0035023	0.0093002	0.0044209	0.0089009	0.0034283	0.0052067	0.003714	0.0034119	0.006429	0.0054038	0.0041386	0.0044643	0.0031482	0.0051637	0.0055565	0.0049865	0.014443	0.003088	0.0082254	0.0037761	0.0066956	0.0065389	0.0076746	0.0071554	0.011514	0.01158	0.0038237	0.008975	0.0067615	0.011341	0.007144	0.0070974	0.010673	0.011372	0.0027449	0.0043364	0.010022	0.0031449	0.0022343	0.0096699	0.015825	0.010195	0.0050236	0.004262	0.0083833	0.010458
Unknown 11 (9.36ppm)	0.0017254	0.00061132	0.0010271	0.00074097	0.0009761	0.0003032	0.00047494	0.00053983	0.0016489	0.00025345	0.00044766	0.00034106	0.0004781	0.0027007	0.00098664	0.0018457	0.00035635	0.0010605	0.0006594	0.0012983	0.00035483	0.0013006	0.00088753	0.0012426	0.00048182	0.00050811	0.0014209	0.00037256	0.00054717	0.00052861	0.00051271	0.00036168	0.0011625	0.00041282	0.002013	0.0012077	0.00045984	0.00059435	0.00050997	0.00062475	0.00070257	0.00007362	0.00063426	0.00070979	0.0018098	0.0020901	0.00073364	0.0006135	0.0012589	0.00051524	0.0018162	0.0011179	0.00078992	0.00060599	-0.00056753	0.001079	0.00086722	0.00023571	0.0011143	0.00083384	0.00029273	0.00045813	0.00039043	0.000082515	0.0004527	0.00048867	0.0006589	0.00035736	0.00078817	0.00066608	0.0004435	0.00016882	0.00063878	0.0012765	0.00024805	0.00050848	0.00035809	0.00061536	0.00048051	0.00016225	0.0012042	0.00053891
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	1H (ppm)	13C(ppm)	Peak patterns	Confidence Score
Unknown 1 (0.15ppm)	0.15	-	(s)	-
Unknown 2 (0.36ppm)	0.36	-	(m)	-
Bile acid_1	0.53	-	(s)	1
Bile acid_2	0.56	-	(s)	1
3-hydroxyisovaleric acid	1.26	30.84	(s)	3
Lactate	1.31	22.97	(d)	4
Unknown 3 (1.85ppm)	1.85	-	(s)	-
Acetate	1.9	26.04	(s)	3
Acetone	2.23	32.4	(s)	3
Unknown 4 (2.26ppm)	2.26	-	(s)	-
Acetoacetate_1	2.27	32.19	(s)	3
Unknown 5 (2.33ppm)	2.33	-	(s)	-
Pyruvate	2.41	-	(s)	2
Citrate	2.53	48.52	(d)	3
Dimethylamine (DMA)	2.71	37.5	(s)	3
Unknown 6 (2.77ppm)	2.77	-	(s)	-
Methylguanidine	2.82	30.21	(s)	3
Unknown 7 (3.08ppm)	3.08	-	(t)	-
Choline	3.19	56.69	(s)	3
Scylloinositol (Quantification unreliable because of some overlap)	3.35	76.4	(s)	3
Taurine	3.42	38.07	(t)	4
Acetoacetate_2	3.44	56.22	(s)	3
4-hydroxyphenylacetate (4-HPA)_1	3.44	46.34	(s)	4
Glycine	3.56	44.18	(s)	3
Mannitol_1	3.86	65.94	(d)	4
Mannitol_2	3.88	65.94	(d)	4
Creatine	3.92	-	(s)	3
Glycolate	3.94	64.32	(s)	3
Hippurate_1	3.96	46.46	(d)	4
Hydroxyhippurate	3.96	46.58	(d)	3
Tartrate	4.34	76.55	(s)	3
Unknown 8 (6.07ppm)	6.07	-	(s)	-
Unknown 9 (6.18ppm)	6.18	-	(s)	-
Fumarate	6.52	-	(s)	2
4-hydroxyphenylacetate (4-HPA)_2	7.13	133.15	(d)	4
Hippurate_2	7.55	131.5	(t)	4
Hippurate_3	7.65	134.92	(m)	4
Aminohippurate (Quantification unreliable because of some overlap)	7.67	133.02	(d)	3
Indoxylsulfate	7.7	127.07	(d)	3
Hippurate_4	7.83	129.85	(dd)	4
Hypoxanthine_1	8.18	148.27	(s)	3
Hypoxanthine_2	8.2	144.75	(s)	3
Formate	8.45	173.71	(s)	3
Unknown 10 (8.77ppm)	8.77	-	(d)	-
Trigonelline_1	8.83	147.46	(t)	3
Trigonellinamide_1	8.89	-	(d)	2
Trigonellinamide_2	8.97	-	(d)	2
Trigonelline_2	9.11	148.5	(s)	3
Trigonellinamide_3	9.27	-	(s)	2
Unknown 11 (9.36ppm)	9.36	-	(s)	-
METABOLITES_END
#END