#METABOLOMICS WORKBENCH Flyppy_20220304_042413 DATATRACK_ID:3113 STUDY_ID:ST002113 ANALYSIS_ID:AN003460 PROJECT_ID:PR001339
VERSION             	1
CREATED_ON             	March 16, 2022, 12:55 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic analyses redefine the biological classification of pancreatic cancer
PR:PROJECT_TYPE                  	NMR analysis
PR:PROJECT_SUMMARY               	In this study, 1H NMR spectroscopy was used to analyze the serum samples and
PR:PROJECT_SUMMARY               	identify the potential metabolic subtypes. The metabolic characteristics of each
PR:PROJECT_SUMMARY               	metabolic subtype were screened out.
PR:INSTITUTE                     	Xiamen University
PR:DEPARTMENT                    	Department of Electronic Science
PR:LABORATORY                    	Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance
PR:LAST_NAME                     	Guo
PR:FIRST_NAME                    	Pengfei
PR:ADDRESS                       	Zengcuoan street, Xiamen, Fujian, 441000, China
PR:EMAIL                         	451965557@qq.com
PR:PHONE                         	18965187376
#STUDY
ST:STUDY_TITLE                   	Metabolomic analyses redefine the biological classification of pancreatic
ST:STUDY_TITLE                   	cancer: From clinical stage to metabolic subtype
ST:STUDY_SUMMARY                 	Pancreatic ductal adenocarcinoma (PDAC) is characterized by high heterogeneity,
ST:STUDY_SUMMARY                 	and the postoperative prognosis of different patients often varies greatly.
ST:STUDY_SUMMARY                 	Therefore, the classification of pancreatic cancer patients and precise
ST:STUDY_SUMMARY                 	treatment becomes particularly important. In this study, 1H NMR spectroscopy was
ST:STUDY_SUMMARY                 	used to analyze the 76 PDAC serum samples and identify the potential metabolic
ST:STUDY_SUMMARY                 	subtypes. The metabolic characteristics of each metabolic subtype were screened
ST:STUDY_SUMMARY                 	out and the relationship between metabolic subtype and the long-term prognosis
ST:STUDY_SUMMARY                 	was further identified. The clinical stages of PDAC did not show the metabolic
ST:STUDY_SUMMARY                 	differences at the serum metabolomic level. And three metabolic subtypes, basic,
ST:STUDY_SUMMARY                 	choline-like and amino acid-enriched types, were defined by the HCA of the serum
ST:STUDY_SUMMARY                 	metabolites and the disturbed metabolic pathways. The characteristic metabolites
ST:STUDY_SUMMARY                 	of each PDAC subtype were identified, and the metabolite model was established
ST:STUDY_SUMMARY                 	to distinguish the PDAC patients in the different subtypes. Among the three
ST:STUDY_SUMMARY                 	metabolic subtypes, choline-like type displayed better long-term prognosis
ST:STUDY_SUMMARY                 	compared with the other two types of patients. Metabolic subtypes are of
ST:STUDY_SUMMARY                 	clinical importance and can fully express the heterogeneity in the actual life
ST:STUDY_SUMMARY                 	activities of pancreatic cancer. The excavation of metabolic subtypes based on
ST:STUDY_SUMMARY                 	this will be more accurate and in line with clinical reality, so as to guide
ST:STUDY_SUMMARY                 	clinical precision individualization treatment.
ST:INSTITUTE                     	Xiamen University
ST:LAST_NAME                     	Guo
ST:FIRST_NAME                    	Pengfei
ST:ADDRESS                       	Zengcuoan street
ST:EMAIL                         	451965557@qq.com
ST:PHONE                         	18965187376
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	35-85
#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           	PDAC-1	PDAC.64.fid	AJCC_stage:IIB	Gender=male; Age=62; ALB=31.7; CA199=433; CA125=22.54; CEA=8; CA242=32.2; CA153=29.25; RAW_FILE_NAME=64
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.135.fid	AJCC_stage:IV	Gender=male; Age=62; ALB=40.5; CA199=53.28; CA125=199.3; CEA=9.6; CA242=-; CA153=16.02; RAW_FILE_NAME=135
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.109.fid	AJCC_stage:III	Gender=female; Age=70; ALB=37.1; CA199=131.4; CA125=21.6; CEA=3.2; CA242=-; CA153=7.71; RAW_FILE_NAME=109
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.32.fid	AJCC_stage:IIB	Gender=male; Age=51; ALB=41.2; CA199=0.6; CA125=17.52; CEA=22.3; CA242=2.36; CA153=14.74; RAW_FILE_NAME=32
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.55.fid	AJCC_stage:III	Gender=female; Age=68; ALB=39.1; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=55
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.134.fid	AJCC_stage:IB	Gender=male; Age=69; ALB=36.3; CA199=29.34; CA125=10; CEA=2.1; CA242=7.27; CA153=15.55; RAW_FILE_NAME=134
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.87.fid	AJCC_stage:IV	Gender=male; Age=60; ALB=36.4; CA199=1000; CA125=27.01; CEA=3.1; CA242=-; CA153=26.72; RAW_FILE_NAME=87
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.126.fid	AJCC_stage:IB	Gender=male; Age=75; ALB=36.1; CA199=90.91; CA125=22.55; CEA=3.8; CA242=36.23; CA153=15.77; RAW_FILE_NAME=126
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.27.fid	AJCC_stage:IV	Gender=male; Age=70; ALB=39.2; CA199=426.8; CA125=17.59; CEA=11.9; CA242=-; CA153=13.06; RAW_FILE_NAME=27
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.120.fid	AJCC_stage:III	Gender=female; Age=64; ALB=41.4; CA199=1000; CA125=56.87; CEA=4.7; CA242=-; CA153=13.64; RAW_FILE_NAME=120
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.96.fid	AJCC_stage:IIB	Gender=female; Age=51; ALB=39; CA199=201.6; CA125=55.48; CEA=1.7; CA242=19.4; CA153=10.58; RAW_FILE_NAME=96
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.16.fid	AJCC_stage:IV	Gender=female; Age=69; ALB=38.3; CA199=1000; CA125=28.69; CEA=3.7; CA242=>150; CA153=28.5; RAW_FILE_NAME=16
SUBJECT_SAMPLE_FACTORS           	PDAC-1	PDAC.86.fid	AJCC_stage:III	Gender=male; Age=62; ALB=43.6; CA199=199.5; CA125=26.85; CEA=2.8; CA242=63.04; CA153=14.86; RAW_FILE_NAME=86
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.78.fid	AJCC_stage:IB	Gender=male; Age=53; ALB=46.1; CA199=12.74; CA125=16.41; CEA=2.3; CA242=-; CA153=19.94; RAW_FILE_NAME=78
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.97.fid	AJCC_stage:IA	Gender=male; Age=54; ALB=41.3; CA199=12.11; CA125=7.17; CEA=1.1; CA242=2.24; CA153=8.29; RAW_FILE_NAME=97
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.98.fid	AJCC_stage:IB	Gender=male; Age=61; ALB=42.7; CA199=64.85; CA125=29.27; CEA=7.3; CA242=-; CA153=17.6; RAW_FILE_NAME=98
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.112.fid	AJCC_stage:IB	Gender=male; Age=64; ALB=45.1; CA199=871.1; CA125=14.05; CEA=12.9; CA242=185.9; CA153=10.34; RAW_FILE_NAME=112
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.113.fid	AJCC_stage:IB	Gender=male; Age=56; ALB=48.8; CA199=133.1; CA125=16.93; CEA=4.1; CA242=-; CA153=11.47; RAW_FILE_NAME=113
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.58.fid	AJCC_stage:IB	Gender=female; Age=70; ALB=44.2; CA199=258.2; CA125=25.72; CEA=2.4; CA242=66.99; CA153=17.54; RAW_FILE_NAME=58
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.68.fid	AJCC_stage:IB	Gender=male; Age=69; ALB=36.3; CA199=29.34; CA125=10; CEA=2.1; CA242=7.27; CA153=15.55; RAW_FILE_NAME=68
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.117.fid	AJCC_stage:IB	Gender=female; Age=53; ALB=46.5; CA199=687.8; CA125=6.47; CEA=1.6; CA242=-; CA153=6.27; RAW_FILE_NAME=117
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.7.fid	AJCC_stage:IIA	Gender=female; Age=70; ALB=44.5; CA199=88.62; CA125=15.7; CEA=1.7; CA242=-; CA153=7.7; RAW_FILE_NAME=7
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.11.fid	AJCC_stage:IIB	Gender=male; Age=78; ALB=40.8; CA199=686.2; CA125=24.52; CEA=14.2; CA242=131.38; CA153=14.16; RAW_FILE_NAME=11
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.21.fid	AJCC_stage:IIA	Gender=male; Age=49; ALB=44.7; CA199=12.42; CA125=17.14; CEA=1.2; CA242=-; CA153=21.65; RAW_FILE_NAME=21
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.52.fid	AJCC_stage:IIB	Gender=female; Age=59; ALB=37.1; CA199=241.6; CA125=135.4; CEA=20.5; CA242=>150; CA153=22.82; RAW_FILE_NAME=52
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.54.fid	AJCC_stage:IIB	Gender=male; Age=58; ALB=37; CA199=31.94; CA125=8.38; CEA=2.6; CA242=8.64; CA153=13.68; RAW_FILE_NAME=54
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.56.fid	AJCC_stage:IA	Gender=male; Age=54; ALB=41.3; CA199=12.11; CA125=7.17; CEA=1.1; CA242=2.24; CA153=8.29; RAW_FILE_NAME=56
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.95.fid	AJCC_stage:III	Gender=male; Age=60; ALB=40.6; CA199=31.36; CA125=-; CEA=4.4; CA242=-; CA153=-; RAW_FILE_NAME=95
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.111.fid	AJCC_stage:III	Gender=female; Age=60; ALB=41.4; CA199=1000; CA125=28.68; CEA=9.5; CA242=-; CA153=11.42; RAW_FILE_NAME=111
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.132.fid	AJCC_stage:III	Gender=female; Age=58; ALB=49; CA199=182.9; CA125=9.55; CEA=-; CA242=84.1; CA153=8.27; RAW_FILE_NAME=132
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.8.fid	AJCC_stage:III	Gender=male; Age=49; ALB=38.5; CA199=151; CA125=-; CEA=1.1; CA242=0.52; CA153=19.31; RAW_FILE_NAME=8
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.9.fid	AJCC_stage:III	Gender=male; Age=46; ALB=33.8; CA199=58.48; CA125=-; CEA=3.4; CA242=13.57; CA153=-; RAW_FILE_NAME=9
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.25.fid	AJCC_stage:III	Gender=female; Age=60; ALB=33.9; CA199=339.6; CA125=14.06; CEA=0.9; CA242=43.94; CA153=7.91; RAW_FILE_NAME=25
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.28.fid	AJCC_stage:III	Gender=female; Age=48; ALB=43.9; CA199=1000; CA125=22.74; CEA=2.7; CA242=-; CA153=8.36; RAW_FILE_NAME=28
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.33.fid	AJCC_stage:III	Gender=female; Age=64; ALB=38.7; CA199=82.06; CA125=16.18; CEA=6.8; CA242=11.76; CA153=12.15; RAW_FILE_NAME=33
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.40.fid	AJCC_stage:III	Gender=male; Age=43; ALB=43.8; CA199=0.6; CA125=-; CEA=5.5; CA242=-; CA153=-; RAW_FILE_NAME=40
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.46.fid	AJCC_stage:III	Gender=female; Age=52; ALB=42.6; CA199=1000; CA125=13.44; CEA=0.5; CA242=383.7; CA153=6.91; RAW_FILE_NAME=46
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.50.fid	AJCC_stage:III	Gender=female; Age=49; ALB=39.9; CA199=428.8; CA125=5.66; CEA=1.5; CA242=-; CA153=7.49; RAW_FILE_NAME=50
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.57.fid	AJCC_stage:III	Gender=male; Age=75; ALB=42.4; CA199=396; CA125=28.4; CEA=3.7; CA242=52.18; CA153=10.76; RAW_FILE_NAME=57
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.66.fid	AJCC_stage:III	Gender=male; Age=56; ALB=43.1; CA199=68.1; CA125=-; CEA=-; CA242=-; CA153=27.2; RAW_FILE_NAME=66
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.14.fid	AJCC_stage:IV	Gender=female; Age=57; ALB=41.2; CA199=1000; CA125=112.3; CEA=34.5; CA242=>150; CA153=37.45; RAW_FILE_NAME=14
SUBJECT_SAMPLE_FACTORS           	PDAC-2a	PDAC.67.fid	AJCC_stage:IV	Gender=male; Age=64; ALB=45; CA199=1000; CA125=43.16; CEA=9.6; CA242=1453.8; CA153=10.89; RAW_FILE_NAME=67
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.81.fid	AJCC_stage:IB	Gender=female; Age=58; ALB=38.5; CA199=1000; CA125=14.9; CEA=2.7; CA242=-; CA153=20.05; RAW_FILE_NAME=81
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.34.fid	AJCC_stage:IB	Gender=male; Age=69; ALB=42.4; CA199=1000; CA125=24.3; CEA=13.6; CA242=>150; CA153=21.58; RAW_FILE_NAME=34
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.15.fid	AJCC_stage:IB	Gender=male; Age=64; ALB=31.3; CA199=102.9; CA125=9.02; CEA=3.4; CA242=-; CA153=11.76; RAW_FILE_NAME=15
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.49.fid	AJCC_stage:IA	Gender=female; Age=70; ALB=42; CA199=69.85; CA125=7.37; CEA=1; CA242=20.86; CA153=17.94; RAW_FILE_NAME=49
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.69.fid	AJCC_stage:IIB	Gender=male; Age=70; ALB=44.4; CA199=0.6; CA125=49.11; CEA=52.9; CA242=-; CA153=19.05; RAW_FILE_NAME=69
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.70.fid	AJCC_stage:IIB	Gender=male; Age=78; ALB=40.8; CA199=686.2; CA125=24.52; CEA=14.2; CA242=131.38; CA153=14.16; RAW_FILE_NAME=70
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.91.fid	AJCC_stage:IIB	Gender=male; Age=70; ALB=44.4; CA199=0.6; CA125=49.11; CEA=52.9; CA242=-; CA153=19.05; RAW_FILE_NAME=91
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.103.fid	AJCC_stage:IIB	Gender=female; Age=73; ALB=38.6; CA199=925.9; CA125=37.5; CEA=6.5; CA242=94.63; CA153=63.36; RAW_FILE_NAME=103
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.110.fid	AJCC_stage:IIB	Gender=female; Age=57; ALB=36.4; CA199=222.1; CA125=11.52; CEA=1.9; CA242=-; CA153=6.64; RAW_FILE_NAME=110
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.121.fid	AJCC_stage:IIA	Gender=female; Age=76; ALB=39.5; CA199=1000; CA125=22.11; CEA=17.2; CA242=-; CA153=6.9; RAW_FILE_NAME=121
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.51.fid	AJCC_stage:IIB	Gender=male; Age=62; ALB=31.7; CA199=433; CA125=22.54; CEA=8; CA242=32.2; CA153=29.25; RAW_FILE_NAME=51
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.104.fid	AJCC_stage:III	Gender=female; Age=60; ALB=40.4; CA199=206.5; CA125=25.59; CEA=3.5; CA242=56.33; CA153=8.86; RAW_FILE_NAME=104
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.106.fid	AJCC_stage:III	Gender=female; Age=51; ALB=44.7; CA199=1000; CA125=98.69; CEA=9.9; CA242=554.8; CA153=10.87; RAW_FILE_NAME=106
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.114.fid	AJCC_stage:III	Gender=male; Age=68; ALB=46; CA199=254.8; CA125=12.16; CEA=3.7; CA242=-; CA153=9.42; RAW_FILE_NAME=114
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.127.fid	AJCC_stage:III	Gender=male; Age=61; ALB=45.9; CA199=224.1; CA125=17.47; CEA=7.2; CA242=-; CA153=12.95; RAW_FILE_NAME=127
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.128.fid	AJCC_stage:III	Gender=male; Age=48; ALB=33.4; CA199=23.45; CA125=40.82; CEA=10.5; CA242=5.53; CA153=16.87; RAW_FILE_NAME=128
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.6.fid	AJCC_stage:III	Gender=male; Age=48; ALB=33.4; CA199=23.45; CA125=40.82; CEA=10.5; CA242=5.53; CA153=16.87; RAW_FILE_NAME=6
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.10.fid	AJCC_stage:III	Gender=male; Age=68; ALB=36.9; CA199=11.87; CA125=37.16; CEA=51.6; CA242=-; CA153=13.38; RAW_FILE_NAME=10
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.12.fid	AJCC_stage:III	Gender=male; Age=46; ALB=36.9; CA199=0.6; CA125=10.74; CEA=2.7; CA242=2.2; CA153=9.88; RAW_FILE_NAME=12
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.30.fid	AJCC_stage:III	Gender=female; Age=54; ALB=42.2; CA199=240.8; CA125=9.59; CEA=1.7; CA242=43.47; CA153=22.48; RAW_FILE_NAME=30
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.44.fid	AJCC_stage:III	Gender=female; Age=80; ALB=30.6; CA199=59.84; CA125=12.05; CEA=2.8; CA242=24.1; CA153=10.64; RAW_FILE_NAME=44
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.45.fid	AJCC_stage:III	Gender=male; Age=48; ALB=39.4; CA199=1000; CA125=11.72; CEA=2.5; CA242=49.88; CA153=15.78; RAW_FILE_NAME=45
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.48.fid	AJCC_stage:III	Gender=male; Age=46; ALB=36.9; CA199=0.6; CA125=10.74; CEA=2.7; CA242=2.2; CA153=9.88; RAW_FILE_NAME=48
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.63.fid	AJCC_stage:III	Gender=female; Age=80; ALB=30.6; CA199=59.84; CA125=12.05; CEA=2.8; CA242=24.1; CA153=10.64; RAW_FILE_NAME=63
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.80.fid	AJCC_stage:IV	Gender=male; Age=54; ALB=41.3; CA199=386.9; CA125=-; CEA=4.5; CA242=117.41; CA153=-; RAW_FILE_NAME=80
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.122.fid	AJCC_stage:IV	Gender=male; Age=59; ALB=43.7; CA199=1000; CA125=32.62; CEA=6.3; CA242=-; CA153=10.07; RAW_FILE_NAME=122
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.130.fid	AJCC_stage:IV	Gender=male; Age=35; ALB=46.9; CA199=1000; CA125=66.99; CEA=14.8; CA242=-; CA153=30.86; RAW_FILE_NAME=130
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.133.fid	AJCC_stage:IV	Gender=male; Age=60; ALB=33.5; CA199=1000; CA125=698.5; CEA=789.6; CA242=>150; CA153=189.9; RAW_FILE_NAME=133
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.13.fid	AJCC_stage:IV	Gender=male; Age=59; ALB=43.9; CA199=620.3; CA125=11.36; CEA=2.8; CA242=-; CA153=8.31; RAW_FILE_NAME=13
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.31.fid	AJCC_stage:IV	Gender=female; Age=38; ALB=42.1; CA199=8.76; CA125=93.52; CEA=16.4; CA242=39.06; CA153=136.3; RAW_FILE_NAME=31
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.39.fid	AJCC_stage:IV	Gender=male; Age=57; ALB=26.1; CA199=3.81; CA125=-; CEA=6.9; CA242=3.56; CA153=-; RAW_FILE_NAME=39
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.43.fid	AJCC_stage:IV	Gender=female; Age=85; ALB=27.3; CA199=1000; CA125=-; CEA=12.1; CA242=-; CA153=-; RAW_FILE_NAME=43
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.59.fid	AJCC_stage:IV	Gender=male; Age=57; ALB=29.2; CA199=1000; CA125=885.9; CEA=15.2; CA242=>1500; CA153=75.74; RAW_FILE_NAME=59
SUBJECT_SAMPLE_FACTORS           	PDAC-2b	PDAC.62.fid	AJCC_stage:IV	Gender=female; Age=63; ALB=33; CA199=1000; CA125=29.32; CEA=8.2; CA242=>150; CA153=28.47; RAW_FILE_NAME=62
SUBJECT_SAMPLE_FACTORS           	Con	Con.1	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=1
SUBJECT_SAMPLE_FACTORS           	Con	Con.2	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=2
SUBJECT_SAMPLE_FACTORS           	Con	Con.3	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=3
SUBJECT_SAMPLE_FACTORS           	Con	Con.4	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=4
SUBJECT_SAMPLE_FACTORS           	Con	Con.5	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=5
SUBJECT_SAMPLE_FACTORS           	Con	Con.6	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=6
SUBJECT_SAMPLE_FACTORS           	Con	Con.7	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=7
SUBJECT_SAMPLE_FACTORS           	Con	Con.9	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=8
SUBJECT_SAMPLE_FACTORS           	Con	Con.8	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=9
SUBJECT_SAMPLE_FACTORS           	Con	Con.10	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=10
SUBJECT_SAMPLE_FACTORS           	Con	Con.11	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=11
SUBJECT_SAMPLE_FACTORS           	Con	Con.12	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=12
SUBJECT_SAMPLE_FACTORS           	Con	Con.13	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=13
SUBJECT_SAMPLE_FACTORS           	Con	Con.14	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=14
SUBJECT_SAMPLE_FACTORS           	Con	Con.15	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=15
SUBJECT_SAMPLE_FACTORS           	Con	Con.17	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=16
SUBJECT_SAMPLE_FACTORS           	Con	Con.16	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=17
SUBJECT_SAMPLE_FACTORS           	Con	Con.18	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=18
SUBJECT_SAMPLE_FACTORS           	Con	Con.19	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=19
SUBJECT_SAMPLE_FACTORS           	Con	Con.20	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=20
SUBJECT_SAMPLE_FACTORS           	Con	Con.21	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=21
SUBJECT_SAMPLE_FACTORS           	Con	Con.22	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=22
SUBJECT_SAMPLE_FACTORS           	Con	Con.23	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=23
SUBJECT_SAMPLE_FACTORS           	Con	Con.24	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=24
SUBJECT_SAMPLE_FACTORS           	Con	Con.25	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=25
SUBJECT_SAMPLE_FACTORS           	Con	Con.26	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=26
SUBJECT_SAMPLE_FACTORS           	Con	Con.27	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=27
SUBJECT_SAMPLE_FACTORS           	Con	Con.28	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=28
SUBJECT_SAMPLE_FACTORS           	Con	Con.29	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=29
SUBJECT_SAMPLE_FACTORS           	Con	Con.30	AJCC_stage:-	Gender=-; Age=-; ALB=-; CA199=-; CA125=-; CEA=-; CA242=-; CA153=-; RAW_FILE_NAME=30
#COLLECTION
CO:COLLECTION_SUMMARY            	Before the first-diagnosed patient is admitted to the hospital for treatment and
CO:COLLECTION_SUMMARY            	before the blood is drawn from the healthy controls, all the subjects were
CO:COLLECTION_SUMMARY            	fasted overnight. The blood samples were taken through a clinical standard
CO:COLLECTION_SUMMARY            	procedure, and 3-5 mL of venous blood was collected in the early morning and
CO:COLLECTION_SUMMARY            	placed at 4 ºC for 2 hours. The serum was separated through a centrifugation at
CO:COLLECTION_SUMMARY            	3000 g for 10 minutes, and 500 μL of the supernatant was transferred into a
CO:COLLECTION_SUMMARY            	1.5-mL EP tube. The serum samples were snap-frozen with liquid nitrogen to stop
CO:COLLECTION_SUMMARY            	the metabolic activity and then kept at -80 ºC.
CO:COLLECTION_PROTOCOL_FILENAME  	NMR_serum collection.docx
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	None
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	A serum sample was prepared by mixing of 400 μL of serum with 200 μL of
SP:SAMPLEPREP_SUMMARY            	deuterated phosphate buffer solution (90 mM, pH=7.4) containing 0.9% NaCl
SP:SAMPLEPREP_SUMMARY            	(normal saline). The sample was mixed well by an oscillator and remained for 5
SP:SAMPLEPREP_SUMMARY            	min. After a centrifugation for 10 min at 10,000 g and 4 ºC, 550 μL of the
SP:SAMPLEPREP_SUMMARY            	supernatant was transferred into a 5-mm NMR tube (ST500, NORELL, Inc.,
SP:SAMPLEPREP_SUMMARY            	Morganton, North Carolina, USA) for NMR sampling.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	NMR_sample_preparation.docx
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	4℃
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	850 MHz Bruker Avance III
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	850 MHz
NM:NMR_PROBE                     	5 mm CPTCI 1H-13C/15N/D Z-GRD Z117769/0013
NM:NMR_SOLVENT                   	H2O+D2O
NM:NMR_TUBE_SIZE                 	5-mm
NM:PULSE_SEQUENCE                	CPMGPR1D
NM:PULSE_WIDTH                   	10.95
NM:RECEIVER_GAIN                 	128
NM:TEMPERATURE                   	25
NM:NUMBER_OF_SCANS               	128
NM:ACQUISITION_TIME              	1.9268 s
NM:RELAXATION_DELAY              	4.0 s
NM:SPECTRAL_WIDTH                	17006.8 Hz
NM:NUM_DATA_POINTS_ACQUIRED      	32 K data points
NM:CHEMICAL_SHIFT_REF_STD        	lactate 1.33
NM:BINNED_INCREMENT              	0.002
NM:BINNED_DATA_EXCLUDED_RANGE    	δ5.88–5.65 and δ5.12–4.68
NM:NMR_RESULTS_FILE              	Binned_data_ppm.csv
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	area under peak
NMR_METABOLITE_DATA_START
Samples	Con.1	Con.2	Con.3	Con.4	Con.5	Con.6	Con.7	Con.9	Con.8	Con.10	Con.11	Con.12	Con.13	Con.14	Con.15	Con.17	Con.16	Con.18	Con.19	Con.20	Con.21	Con.22	Con.23	Con.24	Con.25	Con.26	Con.27	Con.28	Con.29	Con.30	PDAC.64.fid	PDAC.135.fid	PDAC.109.fid	PDAC.32.fid	PDAC.55.fid	PDAC.134.fid	PDAC.87.fid	PDAC.126.fid	PDAC.27.fid	PDAC.120.fid	PDAC.96.fid	PDAC.16.fid	PDAC.86.fid	PDAC.78.fid	PDAC.97.fid	PDAC.98.fid	PDAC.112.fid	PDAC.113.fid	PDAC.58.fid	PDAC.68.fid	PDAC.117.fid	PDAC.7.fid	PDAC.11.fid	PDAC.21.fid	PDAC.52.fid	PDAC.54.fid	PDAC.56.fid	PDAC.95.fid	PDAC.111.fid	PDAC.132.fid	PDAC.8.fid	PDAC.9.fid	PDAC.25.fid	PDAC.28.fid	PDAC.33.fid	PDAC.40.fid	PDAC.46.fid	PDAC.50.fid	PDAC.57.fid	PDAC.66.fid	PDAC.14.fid	PDAC.67.fid	PDAC.81.fid	PDAC.34.fid	PDAC.15.fid	PDAC.49.fid	PDAC.69.fid	PDAC.70.fid	PDAC.91.fid	PDAC.103.fid	PDAC.110.fid	PDAC.121.fid	PDAC.51.fid	PDAC.104.fid	PDAC.106.fid	PDAC.114.fid	PDAC.127.fid	PDAC.128.fid	PDAC.6.fid	PDAC.10.fid	PDAC.12.fid	PDAC.30.fid	PDAC.44.fid	PDAC.45.fid	PDAC.48.fid	PDAC.63.fid	PDAC.80.fid	PDAC.122.fid	PDAC.130.fid	PDAC.133.fid	PDAC.13.fid	PDAC.31.fid	PDAC.39.fid	PDAC.43.fid	PDAC.59.fid	PDAC.62.fid
Factors	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:-	AJCC_stage:IIB	AJCC_stage:IV	AJCC_stage:III	AJCC_stage:IIB	AJCC_stage:III	AJCC_stage:IB	AJCC_stage:IV	AJCC_stage:IB	AJCC_stage:IV	AJCC_stage:III	AJCC_stage:IIB	AJCC_stage:IV	AJCC_stage:III	AJCC_stage:IB	AJCC_stage:IA	AJCC_stage:IB	AJCC_stage:IB	AJCC_stage:IB	AJCC_stage:IB	AJCC_stage:IB	AJCC_stage:IB	AJCC_stage:IIA	AJCC_stage:IIB	AJCC_stage:IIA	AJCC_stage:IIB	AJCC_stage:IIB	AJCC_stage:IA	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IB	AJCC_stage:IB	AJCC_stage:IB	AJCC_stage:IA	AJCC_stage:IIB	AJCC_stage:IIB	AJCC_stage:IIB	AJCC_stage:IIB	AJCC_stage:IIB	AJCC_stage:IIA	AJCC_stage:IIB	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:III	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV	AJCC_stage:IV
1-Methylhistidine	0.003035351	0.006808374	0.004842673	0.004617849	0.005671335	0.003777854	0.003757278	0.004351178	0.004947404	0.004853328	0.004364322	0.005319465	0.003164831	0.00265519	0.00514229	0.004564924	0.009542384	0.005066442	0.005030149	0.004758334	0.003837569	0.008167957	0.00364034	0.004862783	0.006729507	0.001607808	0.009507022	0.004303186	0.005043656	0.002967435	0.007639863	0.0167915	0.009256225	0.007104452	0.00870574	0.009355812	0.013260859	0.009286303	0.007239176	0.01375663	0.012275762	0.008442928	4.66E-06	0.017428059	0.01832071	0.019453217	0.01539017	0.01311009	0.01885817	0.013849049	0.009639346	0.0192013	0.014669177	0.019399547	0.01976151	0.019719891	0.019372661	0.01515314	0.01624413	0.016744122	0.013361831	0.016174523	0.013210825	0.02084629	0.008276204	0.012942806	0.019159307	0.012333281	0.013622981	0.01879256	0.004162508	0.018670779	0.012920347	0.01336753	0.013081289	0.005354663	0.002992587	0.010182979	0.01779548	0.01685665	0.017371099	0.012383502	0.015266596	0.015088	0.01905244	0.019803612	0.009480082	0.00775325	0.009190053	0.01344524	0.02227084	0.014071543	0.012328633	0.008225303	0.015885598	0.010759613	0.008431024	0.01790439	0.004891448	0.00937197	0.01314264	0.01562931	0.008297568	0.01611326	0.009686512	0.011315593
3-Hydroxybutyrate	0.2821154	0.2549335	0.5331121	0.2629289	0.2456139	0.1971038	0.2511061	0.2789404	0.2561287	0.2417805	0.2249834	0.456648	0.2083023	0.2606715	0.2668472	0.3132616	0.2404248	0.2098872	0.2403481	0.2458629	0.2701095	0.4206965	0.2114986	0.2239925	0.2518243	0.2405493	0.2784494	0.3315616	0.228186	0.2578099	0.2197528	0.3272629	0.3162434	0.2260321	0.1473094	0.2325886	0.2958075	0.4038854	0.2200871	0.3404374	0.4022318	0.6558734	0.2696437	0.2856668	0.3731991	0.2553402	0.2945805	0.2700078	0.3821788	0.752685	0.4765966	0.4579102	0.2724944	0.3357165	0.7423683	0.6201273	0.3340794	0.5392173	1.115319	0.3054052	0.4204759	0.3030182	0.851444	0.6480608	0.4215681	0.402371	0.8046099	0.2798827	0.273552	0.2740251	0.3343808	0.6208395	0.905711	0.2410019	0.4541113	0.2256968	1.447339	0.3254666	0.4626549	0.3900069	0.5761856	0.3551047	0.6544119	0.2937854	0.5520456	0.7775899	0.3541778	0.7157011	0.2060147	0.3483436	0.6923252	0.2797997	0.6954421	0.2008873	0.2844447	0.6064313	0.771673	0.2873208	0.1696079	1.011774	0.4225956	0.7323674	0.2967296	0.5063606	0.6868911	0.8454873
Acetate	0.1475573	0.2051467	0.218353	0.1730289	0.2429025	0.1759887	0.20458	0.1666398	0.2269087	0.2380916	0.1266241	0.234827	0.1780283	0.1971913	0.235629	0.2360683	0.2054933	0.2241566	0.1625104	0.2424662	0.23959	0.2846611	0.1807389	0.1423233	0.1813778	0.1911809	0.2024317	0.2019503	0.1769479	0.1905073	0.2011849	0.1965712	0.1417589	0.190249	0.217616	0.1775937	0.1890305	0.1681696	0.1189793	0.1521223	0.1939667	0.1648018	0.1905967	0.229306	0.2363408	0.2617795	0.2130067	0.1808636	0.2426744	0.2752906	0.2802865	0.2064585	0.2044947	0.1912916	0.2158875	0.2839627	0.2027063	0.2295447	0.233275	0.231324	0.1724183	0.2402821	0.2300567	0.2280959	0.2160055	0.2631084	0.2588	0.1384438	0.179716	0.2336066	0.2351414	0.2350557	0.5297215	0.3350342	0.2639966	0.2047439	0.3079204	0.2895584	0.2790263	0.2021351	0.2964471	0.2564779	0.1962323	0.2590569	0.2222467	0.3455302	0.2464281	0.2189734	0.2644416	0.2446733	0.2868116	0.2472322	0.1908521	0.2476808	0.2527867	0.2321726	0.2577139	0.2313907	0.3066361	0.1987383	0.2240738	0.2489476	0.225083	0.2253244	0.1972758	0.2163255
Acetoacetate	0.104041	0.0855608	0.19708	0.0901931	0.1019104	0.0853007	0.101665	0.102179	0.1225783	0.0928387	0.0765185	0.165829	0.0931891	0.1092397	0.0947519	0.1162949	0.0950584	0.087253	0.0823878	0.103968	0.093059	0.152564	0.0820939	0.0946008	0.0934639	0.0922359	0.0938257	0.1220442	0.0955571	0.0958451	0.0819361	0.0780479	0.102201	0.0735081	0.0834906	0.0580676	0.0747377	0.0888073	0.0628015	0.0944381	0.0960685	0.148873	0.0640494	0.0851518	0.0904893	0.093578	0.0867727	0.0737733	0.096941	0.1594849	0.1094815	0.1022341	0.0872599	0.0839076	0.1511798	0.1198545	0.0938054	0.1101206	0.1348652	0.082997	0.1032867	0.075921	0.1692077	0.1657811	0.0861622	0.0892497	0.144832	0.0822945	0.0826037	0.0789891	0.0801495	0.140295	0.154033	0.1220655	0.1399301	0.1143027	0.2481301	0.1096646	0.1192973	0.1398506	0.1455956	0.1018063	0.2313802	0.0853843	0.1433146	0.1892903	0.1217267	0.2052955	0.099115	0.114363	0.1741673	0.1023586	0.1164782	0.1148848	0.110891	0.1625206	0.1645485	0.1097674	0.1128663	0.2298327	0.1257607	0.1696297	0.1175754	0.1475661	0.2072641	0.2190179
Acetoin	0.2935038	0.1930955	0.1888386	0.1996413	0.1798462	0.1893848	0.1996593	0.2015461	0.2427898	0.1767327	0.1947719	0.194291	0.2117783	0.1875747	0.157224	0.1910952	0.1955006	0.1987189	0.1898953	0.1726983	0.1988534	0.2028305	0.1952109	0.2256968	0.2015229	0.1871084	0.1717421	0.1933371	0.1745279	0.170504	0.1694697	0.1627767	0.1694899	0.1889581	0.1655479	0.1349551	0.1696363	0.1657123	0.1459972	0.1791918	0.1944522	0.1627367	0.1930542	0.1891647	0.2280301	0.2246486	0.154092	0.1964649	0.21423	0.1952543	0.1602811	0.1835204	0.2162252	0.245235	0.2043069	0.1997777	0.2296555	0.2173135	0.1829934	0.1799736	0.2045658	0.2022156	0.2018733	0.2076176	0.2074482	0.220551	0.1794374	0.2526654	0.2040554	0.1991134	0.175094	0.2080956	0.1797299	0.2393947	0.2068799	0.12630192	0.1509805	0.180018	0.2464947	0.1930881	0.2188186	0.148711	0.2205314	0.2046143	0.2418495	0.2040441	0.236873	0.1589344	0.1763512	0.2093643	0.2387555	0.1993948	0.1546567	0.1915063	0.2432178	0.224517	0.2404469	0.2089442	0.1702171	0.2193562	0.201117	0.2440786	0.2708122	0.2150433	0.1892978	0.2071424
Acetone	0.2291149	0.128572	0.2807026	0.1629644	0.1200589	0.2341386	0.2074683	0.1878491	0.1796597	0.1637114	0.254515	0.1707913	0.1945251	0.1652153	0.113372	0.1927651	0.1190088	0.1461382	0.1854802	0.1277964	0.1614826	0.2867933	0.2310698	0.2242127	0.1666109	0.1379493	0.1199898	0.1259628	0.1955223	0.1849074	0.0945263	0.1322925	0.1612381	0.1209659	0.0392197	0.0670136	0.1529577	0.1961425	0.13772	0.1372147	0.1484775	0.2135633	0.102561	0.2251176	0.173638	0.1095804	0.1382898	0.1765656	0.1110785	0.182719	0.1426735	0.2151724	0.1700465	0.202001	0.2293778	0.1424766	0.1186452	0.1625561	0.2464078	0.1410601	0.2147805	0.1258472	0.2495738	0.2691479	0.1827125	0.1541321	0.2035282	0.1616173	0.2122915	0.1609031	0.0915058	0.1788117	0.2810221	0.03712574	0.1701754	0.1295833	0.4443921	0.1729861	0.0951597	0.1042692	0.1620343	0.1076559	0.2741851	0.1295152	0.1834899	0.2857383	0.1638502	0.2132942	0.0665685	0.121539	0.1635126	0.0882236	0.13357	0.0689864	0.1568576	0.2227717	0.1240376	0.1649342	0.03343231	0.2382441	0.1232981	0.1390521	0.0605524	0.1537787	0.4016587	0.2430201
Alanine	1.2340087	1.4357232	0.8987949	0.9538073	0.9366869	0.9685692	0.9616127	1.1105796	1.0208756	1.0508187	0.9768532	1.0372499	1.3066775	1.1948562	1.1394059	0.7459203	1.1702836	1.181091	1.1051814	1.1455433	1.168232	1.081454	0.9888843	0.8134234	0.9433863	1.2551706	1.3228528	0.9105651	1.0305625	0.879243	0.8801572	0.729662	0.7335632	0.8849965	1.0327296	0.7787934	0.6705579	0.681773	0.5396615	0.6713753	0.7656907	0.534956	0.295342	0.8014522	0.8729565	1.0749104	1.111129	0.8699814	0.9196425	0.8011467	0.8694964	0.8599524	1.3584295	0.9364074	0.7084246	1.043019	0.8984935	1.0348181	0.8373446	1.1685803	0.8799951	1.4152433	0.8345236	0.8758982	0.9798215	0.8419775	0.8127736	1.0981283	0.8773834	0.8566164	0.9116056	0.8194187	1.7586076	1.6908611	0.84853	1.1991116	1.1242937	1.0061475	1.0660968	0.6658119	1.36959	0.9135896	0.6519563	0.9268387	0.7880634	0.8494055	0.9455661	0.8009567	0.9597359	1.4415497	0.8363397	0.9382071	0.8368942	1.4802475	0.9534619	0.9359329	0.8097919	0.8254641	2.0806877	0.756985	0.865792	0.832038	1.0890996	0.900892	0.5749082	0.9043033
Arginine	0.2855822	0.1857068	0.2086309	0.187289	0.1870814	0.2212108	0.2325114	0.1990374	0.2487633	0.1966062	0.2049388	0.1918354	0.2002234	0.217832	0.1715254	0.1826335	0.2017729	0.1911095	0.2052544	0.2056098	0.1821203	0.1907067	0.1969071	0.2316007	0.2114972	0.2041371	0.1911278	0.2179851	0.1960484	0.2062757	0.1585722	0.1510569	0.1739683	0.1536719	0.1520226	0.11496615	0.1438445	0.1582566	0.1244462	0.1607243	0.1573763	0.1322274	0.1379492	0.1862129	0.19324	0.193474	0.1746002	0.1712459	0.177428	0.1933163	0.1640059	0.1674616	0.1894004	0.1905301	0.1928059	0.2107552	0.1915375	0.1821165	0.1708576	0.1811826	0.1765495	0.1703613	0.1848641	0.2031732	0.1697579	0.1840624	0.1716303	0.2350582	0.1964174	0.1805123	0.1573219	0.2017807	0.198464	0.2298711	0.1966706	0.2595489	0.1955706	0.1883345	0.2195591	0.1763321	0.2010163	0.1523724	0.1939617	0.1723179	0.1798304	0.213317	0.2082717	0.2005092	0.1803813	0.2171184	0.2539648	0.2021563	0.1312957	0.2294753	0.2199259	0.1957777	0.1821995	0.18976	0.2116192	0.2010992	0.1842024	0.1942569	0.1952526	0.2101925	0.1931754	0.1983665
Asparagine	0.11073414	0.12310143	0.16586696	0.126911	0.14494617	0.10544448	0.12279542	0.14006973	0.14334956	0.12188169	0.09986478	0.16692036	0.13588723	0.13948358	0.16406948	0.1266195	0.13752816	0.15474293	0.11573611	0.17131025	0.14541705	0.20070833	0.11190452	0.13710953	0.13835453	0.12666931	0.15200117	0.17396281	0.12464473	0.10953522	0.17379363	0.15966544	0.12576277	0.18754891	0.15818259	0.12908202	0.15658542	0.14057019	0.11607794	0.1561889	0.16747257	0.16379182	0.1750885	0.17687495	0.19006256	0.18709718	0.18370595	0.17652731	0.2265043	0.222403	0.2430493	0.19573603	0.19653357	0.20572316	0.22066048	0.2248858	0.21568009	0.20052882	0.20251752	0.21663522	0.17979028	0.19679712	0.2494253	0.21047846	0.20734824	0.2287685	0.21786483	0.16172426	0.16293156	0.19756942	0.20388545	0.231492	0.2601154	0.20403616	0.20596812	0.12802086	0.13649905	0.1977191	0.251031	0.18392007	0.2194751	0.19391973	0.210055	0.18440763	0.20374541	0.19577366	0.19982105	0.16696276	0.16039889	0.2094214	0.261525	0.2508224	0.20487231	0.1677828	0.21077827	0.22158	0.18678023	0.18208061	0.19938951	0.15608426	0.19648114	0.2239015	0.18380509	0.2168925	0.14773906	0.21954914
Aspartate	0.19392711	0.1718295	0.09457785	0.12608853	0.12704303	0.276035	0.094973	0.10976666	0.11706019	0.14606158	0.16493912	0.11252995	0.10149203	0.12128491	0.10247508	0.13060754	0.1021091	0.12536748	0.16487382	0.08975462	0.13789315	0.10861352	0.14320866	0.22177816	0.20093365	0.11918815	0.09052912	0.08088287	0.10779191	0.19685363	0.2470846	0.15928846	0.1823823	0.21219646	0.0878859	0.2750833	0.3941389	0.4036361	0.3041191	0.2305684	0.22952061	0.19622421	0.25113901	0.18778677	0.1742056	0.17255171	0.2772458	0.4043362	0.15165771	0.16338943	0.2204172	0.2216757	0.19498856	0.20412224	0.4177282	0.19783022	0.16700531	0.17206964	0.2652161	0.18253557	0.2448352	0.217318	0.2284525	0.19259716	0.2975122	0.24852	0.1950731	0.2779729	0.2475028	0.17967866	0.17041172	0.249954	0.3015787	0.11968122	0.1684074	0.18075521	0.2473274	0.19315317	0.13033372	0.2999108	0.10838521	0.18765031	0.2523506	0.21078513	0.17442699	0.20136351	0.2965691	0.14389239	0.19639117	0.21235063	0.2812448	0.14960862	0.12869232	0.14920275	0.3177942	0.15748227	0.15256078	0.41118	0.07404698	0.150418	0.18071439	0.17651006	0.11509686	0.10385397	0.3307755	0.12799628
Butyrate	0.5879506	0.4810789	0.5138412	0.3894804	0.7479413	0.4564759	0.5128582	0.4695764	0.5089415	0.486816	0.5196939	0.6485345	0.3761726	0.4378936	0.6664585	0.3727154	0.5452117	0.4357977	0.4149337	0.602872	0.4381335	0.6695388	0.4310035	0.4871682	0.4754494	0.4707496	0.6417592	0.7076424	0.3680463	0.4026993	0.3351808	0.3983033	0.3877016	0.4511717	0.3006161	0.3564978	0.4667882	0.5606607	0.4912107	0.5946099	0.5265621	0.5731193	0.7425882	0.4029567	0.5799848	0.5337422	0.4518718	0.562729	0.5793504	0.4687632	0.5382811	0.4773573	0.4572361	0.4395147	0.4636815	0.4697919	0.6623969	0.5539086	0.4766548	0.444336	0.4846245	0.5694384	0.5414054	0.5150234	0.4967285	0.5529303	0.5749548	0.6301164	0.4145488	0.5086473	0.6984318	0.5463708	0.6834309	0.3204606	0.4525819	0.4356021	0.3261122	0.4213084	0.5354461	0.5794392	0.5094337	0.4020146	0.4691491	0.429535	0.4140139	0.4373662	0.4153767	0.4600935	0.3529645	0.4865797	0.5103431	0.4425387	0.4604108	0.3748501	0.4920419	0.5340931	0.3915648	0.4991921	0.303984	0.4513281	0.4130814	0.6219986	0.4399799	0.5176663	0.4292349	0.5546869
Choline	0.1439091	0.159787	0.2008163	0.187499	0.1691151	0.1310578	0.1614274	0.184847	0.1966298	0.1639773	0.1447414	0.2264204	0.1598985	0.186554	0.2221609	0.1749568	0.1467159	0.1930693	0.1453827	0.1986475	0.2076568	0.2424353	0.1653117	0.1360182	0.1665855	0.1562452	0.2407431	0.1679823	0.181262	0.1541544	0.1251741	0.1474878	0.1485294	0.0997868	0.0998338	0.1182849	0.1453534	0.1402186	0.0976646	0.1413935	0.1653521	0.1652285	0.1286683	0.180369	0.1718037	0.1773252	0.197228	0.1594449	0.2056183	0.1976194	0.1972769	0.1625631	0.1465589	0.1560481	0.1687184	0.2206197	0.1861706	0.1785748	0.219099	0.1932143	0.1492079	0.1339587	0.2024443	0.1797358	0.1890907	0.1978925	0.1832943	0.1454109	0.1469616	0.2178615	0.1715259	0.1990105	0.2593543	0.1541952	0.177697	0.0943566	0.1026084	0.1521778	0.2167109	0.1432826	0.2766235	0.1565041	0.1549649	0.1558213	0.1706914	0.1802012	0.1401598	0.1764895	0.0999466	0.1894231	0.2087058	0.2030549	0.1581345	0.1114603	0.1402487	0.2168542	0.1209494	0.1196324	0.1367262	0.1512721	0.1456974	0.2031492	0.1579231	0.2094161	0.1552861	0.2169369
Citrate	0.0717527	0.08083836	0.11978192	0.10029499	0.13425964	0.07236352	0.08707296	0.13060542	0.09678236	0.09841682	0.08000128	0.17861505	0.10832428	0.09973925	0.13238927	0.11925057	0.15528432	0.14496136	0.0962214	0.16576123	0.12459173	0.18824513	0.08645864	0.109777122	0.12832993	0.07470639	0.14973978	0.16060662	0.07402671	0.06846166	0.15478997	0.20571893	0.17323361	0.16721244	0.12889746	0.10955377	0.13139664	0.19132826	0.09828525	0.20746827	0.23333017	0.18969659	0.11939332	0.20699599	0.20978255	0.2449682	0.18548372	0.18624919	0.29615178	0.24856661	0.24471137	0.21938566	0.20973163	0.21051224	0.24462641	0.26183644	0.24870147	0.2517672	0.28145414	0.22911036	0.23945982	0.17093813	0.30072018	0.22897092	0.22029726	0.24260873	0.27469962	0.1721381	0.18293397	0.20415126	0.20813557	0.24257452	0.25573154	0.16923808	0.20071519	0.10784185	0.11912951	0.15090877	0.30219138	0.16294111	0.28095257	0.1340456	0.17572501	0.22624279	0.22721817	0.23022625	0.18315012	0.16683179	0.12187018	0.20693277	0.24605098	0.23736438	0.30058031	0.11874234	0.20923657	0.28395879	0.17658019	0.15723829	0.15983732	0.156786	0.18028793	0.23044661	0.21068467	0.29368972	0.13651253	0.29208635
Creatine	0.1324417	0.2306073	0.2710133	0.2098027	0.3069679	0.1822668	0.2178434	0.1951278	0.2854521	0.1968132	0.1237544	0.2665893	0.1697071	0.1849729	0.1983499	0.1800779	0.1848734	0.3068828	0.1679879	0.3130244	0.1682785	0.2134593	0.2066117	0.1534941	0.2414119	0.227433	0.2577244	0.2458922	0.1486514	0.2425249	0.1658544	0.1784369	0.1200076	0.1611091	0.249267	0.1724559	0.1792447	0.1440979	0.097545	0.1509224	0.1481611	0.1298244	0.1546396	0.1769392	0.1851555	0.2332191	0.2237274	0.1947184	0.199718	0.2192327	0.282118	0.1629339	0.1715113	0.1978674	0.2046299	0.2127506	0.1906554	0.176558	0.1990179	0.2107562	0.1525899	0.2012256	0.2533228	0.2381071	0.221509	0.2267463	0.2065289	0.1413269	0.1649596	0.229313	0.2167238	0.271521	0.3025629	0.2623825	0.2303326	0.1926316	0.2365903	0.2894483	0.2241638	0.1634678	0.3278505	0.2428749	0.1884505	0.2070537	0.1842934	0.169282	0.208661	0.2180817	0.2794185	0.1980196	0.2834928	0.3066258	0.1965994	0.2409848	0.2333116	0.1864955	0.245733	0.2127582	0.3325655	0.157028	0.2233971	0.2827327	0.2630721	0.183671	0.1796135	0.2026762
Creatinine	0.0585176	0.0488626	0.0953524	0.0849583	0.0945574	0.078618	0.1075283	0.102453	0.0948422	0.0894856	0.0781283	0.1122199	0.0857949	0.0705809	0.08122638	0.0879173	0.1248203	0.0849098	0.0902442	0.0812611	0.1015028	0.08771567	0.0900611	0.08625	0.101357	0.083079	0.0794906	0.08244693	0.0896299	0.0535901	0.07901933	0.0702062	0.065061	0.0842362	0.061337	0.0876058	0.0726771	0.0816992	0.05849446	0.0708656	0.0767107	0.0734691	0.0503417	0.0961412	0.0875713	0.0924145	0.0861108	0.0733166	0.0874875	0.08237574	0.0893273	0.07505584	0.0920821	0.0888121	0.0848462	0.107679	0.0894894	0.0810107	0.0919008	0.0809196	0.0819444	0.0976755	0.0784462	0.0734255	0.0839132	0.1118462	0.0789625	0.06711332	0.0819844	0.0701865	0.0718758	0.1015547	0.0598891	0.1039524	0.0978022	0.06987469	0.0733259	0.0863767	0.0765162	0.0616333	0.1210004	0.0983182	0.1090386	0.0726251	0.065265	0.0997588	0.0847425	0.0732702	0.0700415	0.0778042	0.0951474	0.0807947	0.07322574	0.0934792	0.0965676	0.0751577	0.05672099	0.0874965	0.0614132	0.0744863	0.064063	0.0709949	0.125189	0.0809334	0.0747534	0.1368182
Dihydrothymine	0.03136058	0.01537537	0.01687223	0.01611187	0.01549368	0.01441123	0.01547357	0.01715246	0.02012476	0.01785291	0.01794693	0.02237333	0.0159961	0.01572542	0.01809454	0.01884247	0.01391992	0.0156078	0.01331634	0.01467403	0.01690194	0.02752384	0.01962097	0.02229938	0.01891339	0.01815069	0.01702042	0.02223207	0.01609517	0.01555895	0.01951435	0.02680233	0.02349189	0.02920379	0.02022128	0.02037174	0.02576051	0.02438889	0.0213535	0.03611378	0.02984029	0.03033197	0.03274699	0.03855483	0.02943305	0.02780815	0.0269814	0.0316377	0.03979957	0.0298423	0.04654584	0.0346976	0.04379675	0.03435191	0.03501784	0.03516422	0.0309908	0.04084152	0.0286482	0.04661978	0.02943599	0.02980291	0.02693952	0.03184678	0.03422287	0.02375505	0.02548595	0.03664717	0.02612124	0.02838786	0.03045672	0.02727013	0.03361686	0.03528707	0.02925717	0.03416072	0.02630271	0.03654528	0.03100641	0.05026272	0.03324995	0.04837936	0.02818915	0.02347753	0.03127896	0.03539051	0.02750365	0.02779483	0.02459525	0.03025699	0.03789792	0.04291782	0.02514183	0.03151004	0.03850361	0.02900509	0.04565464	0.0320373	0.02492501	0.02497154	0.02968468	0.03216957	0.02736552	0.06532183	0.02778435	0.05840836
Ethanol	0.2362127	0.2143261	0.3159771	0.2167685	0.1923929	0.163517	0.1852518	0.2007371	0.2117578	0.1818048	0.1806552	0.3353144	0.1757363	0.2039911	0.2004129	0.2208851	0.2020248	0.1880836	0.1977617	0.1932711	0.2090939	0.2669643	0.1763427	0.1916339	0.2015085	0.1843007	0.2056631	0.2195241	0.1793371	0.2076327	0.2573901	0.3027705	0.3452175	0.545043	0.2233529	1.2758004	0.3133894	0.3876734	0.2418259	0.4056239	0.3000589	0.4505408	0.6096756	0.3302332	0.3053119	0.3846433	0.3992686	0.2472386	1.5462548	1.972612	2.124381	1.3133226	0.3410301	0.4529716	0.4422627	1.0365138	0.3821537	2.132635	0.5429359	1.5938172	0.327169	1.5264976	0.4278741	0.5410371	0.3131651	0.3838928	0.4360197	0.3780861	0.593521	0.3109454	0.372953	1.0032346	0.3954556	0.7507275	0.5072182	0.3339144	0.5840593	0.283906	0.8673681	0.642758	0.8433629	1.5810193	0.4144577	0.2690963	0.3582578	0.3747001	0.256538	0.4478622	0.2869351	0.3637775	0.5360528	0.8471886	0.355011	0.2416649	0.3066473	0.3729906	4.154226	0.2824319	0.2976024	0.5902254	0.3786655	1.6571409	0.4304629	1.1599904	0.3984403	1.1951904
Formate	0.00975651	0.008891056	0.007915935	0.006298363	0.009373231	0.004084258	0.002671345	0.004126256	0.005264927	0.010812799	0.0059312	0.006752099	0.00686191	0.010367671	0.010565012	0.004741068	0.012066889	0.010204929	0.003622157	0.01004154	0.006194461	0.006905227	0.002846734	0.005752985	0.006080075	0.003107397	0.005154451	0.006088203	0.004540471	0.006599081	0.01362523	0.00229554	0.004631036	0.00843911	0.006317379	0.006341425	0.010865046	0.009986784	0.003154932	0.005348865	0.003408777	0.004814838	0.005664477	0.001777053	0.004479362	0.003049235	0.005960345	0.015097223	0.008065761	0.007768367	0.006789592	0.005232312	0.005669373	0.004181576	0.005104998	0.004236223	0.005174965	0.001724492	0.003852251	0.006519485	0.006276177	0.008612093	0.004868681	0.004526824	0.010394005	0.008424195	0.006752906	0.00494823	0.00857759	0.006991999	0.008214047	0.006346193	0.000559902	0.006340401	0.008029014	0.012075111	0.006442242	0.011585361	0.017478736	0.013783582	0.007089409	0.005216313	0.008488911	0.006069006	0.008536159	0.013309264	0.011219399	0.011575977	0.014468293	0.010740996	0.013003344	0.012670754	0.008875904	0.009374735	0.002533335	0.008610631	0.008579294	0.011919436	0.013588164	0.007339245	0.009757177	0.007184555	0.009039411	0.005195705	0.004274878	0.005554771
Fumarate	0.000067032	0.000016411	-0.000791572	-0.000194356	-0.000893267	0.000125	-0.00052724	-0.000241476	-0.00050217	0.000185345	-0.000024064	-0.000912732	-0.000242097	-0.000824251	-0.001271229	-0.00033429	0.000021805	-0.000541855	-0.000415582	-0.000947774	0.000316367	-0.000907037	-0.000332946	-0.000839218	-0.000476471	-0.00109647	-0.000798558	-0.001224682	-0.000536327	-0.000664515	0.000462732	-0.00001126	-0.001471451	-0.004788842	-0.001491	-0.001339018	0.000236092	-0.001721898	0.000516192	-0.0005538	-0.000793377	0.000342528	-0.002874986	-0.001245498	-0.000818768	-0.000731941	-0.002279981	-0.001129424	-0.001528252	-0.002926047	-0.002331335	-0.000028721	-0.001532176	-0.000985658	-0.001094528	-0.001687508	-0.00131864	-0.002236575	-0.000942222	-0.003383937	-0.001285686	-0.001177703	-0.002856442	-0.002077549	-0.002989814	-0.002272233	-0.001437483	-0.000168674	0.000773733	0.000706585	-0.00081075	-0.004347684	-0.000849708	-0.000837347	-0.000560207	-0.000954357	0.000326947	-0.001507269	0.00197955	-0.001252904	-0.000462442	-0.001659403	-0.000256326	-0.003291003	0.001325693	-0.001128733	-0.000529439	-0.000724631	0.001945306	-0.000238438	-0.002037936	-0.000635514	-0.001950045	0.000037784	-0.00022316	-0.001611806	-0.001247187	-0.000455006	0.001361176	-0.001230157	-0.002373195	0.000722851	0.001391575	0.002235375	-0.002027728	0.000662543
Glutamate	0.32019914	0.34050938	0.25448733	0.35014032	0.2479767	0.3984211	0.26295649	0.29678131	0.37208046	0.31548958	0.25335013	0.30485626	0.27055213	0.31607123	0.29923583	0.32067784	0.53451867	0.26859021	0.30425707	0.3841601	0.3166941	0.3956859	0.24116128	0.32994382	0.43985818	0.29319067	0.34049506	0.2536282	0.25726996	0.33937582	0.2967849	0.21058958	0.19860084	0.24764746	0.23952103	0.21666018	0.5727329	0.5241203	0.4235366	0.3475719	0.4739979	0.27555463	0.6353339	0.2411833	0.2468632	0.3272049	0.25678215	0.26183132	0.2763152	0.3311563	0.2899519	0.2828658	0.2670123	0.2621942	0.2887506	0.3035348	0.2594813	0.305315	0.2447575	0.228329	0.281853	0.3155608	0.2769919	0.3129259	0.4262047	0.2884154	0.2701685	0.28535569	0.23361351	0.2922064	0.25624087	0.2910935	0.5473952	0.4454176	0.3221167	0.28198191	0.27577128	0.5153957	0.5174204	0.2744152	0.4461235	0.33672778	0.3049911	0.3075839	0.3363798	0.2918413	0.5862884	0.34625654	0.3434939	0.4535153	0.3290621	0.2816411	0.2921472	0.3311154	0.6383303	0.7510915	0.5117883	0.3607178	0.4499224	0.441598	0.3405581	0.5148786	0.4211305	0.4401291	0.3245792	0.786027
Glutamine	0.63764897	0.97383656	0.85865047	0.65445336	1.06879299	0.67738453	0.87678333	0.83930805	0.82566157	0.79073398	0.54433678	1.01053752	0.88213758	1.04089137	0.85574334	0.90268043	0.76524753	0.99622014	0.75060897	1.0458455	0.9645858	0.97864777	0.72446886	0.61581889	0.5434258	0.93531171	0.94547688	1.01145548	0.84352801	0.63454649	0.49519741	0.53606522	0.49672576	0.40915697	0.7472457	0.50562706	0.2298178	0.35649536	0.28041441	0.38120262	0.45948737	0.45970826	0.141985072	0.58517107	0.76361985	0.65968708	0.55835564	0.58103814	0.79627198	0.72091262	0.64179941	0.69128326	0.80428019	0.75710498	0.68017497	0.84891464	0.69313365	0.93656052	0.72640396	0.6803494	0.67380348	0.79623944	0.79420351	0.67061979	0.73750568	0.79100282	0.7750428	0.59291662	0.53053308	0.66281009	0.67503464	0.650991	1.4853342	0.87675403	0.87222948	0.64139672	0.9477599	0.6436892	0.66673879	0.39434864	0.8420543	0.87442923	0.5993894	0.71686921	0.92035763	0.65388572	0.60959432	0.58551265	0.61729702	0.71881069	0.91070914	0.77674696	1.40726121	0.84077872	0.49416625	0.51495448	0.5610249	0.51671039	1.26424191	0.43599278	0.80384798	0.55890943	0.5304311	0.75054677	0.51116311	0.41699513
Glycerol	0.4721575	0.5519188	0.5442421	0.4467425	0.5326773	0.417875	0.4721778	0.5422614	0.4558674	0.5201893	0.3679243	0.6786156	0.5146673	0.6018151	0.5923732	0.5088874	0.5707891	0.6322126	0.4770947	0.6940288	0.5588509	0.6585036	0.4592681	0.4985639	0.5547865	0.5133334	0.6047887	0.6495953	0.4893857	0.4382126	0.5660847	0.4613379	0.4488086	0.5651883	0.7542917	0.6134082	0.5172696	0.4508998	0.4067557	0.508595	0.5283746	0.539776	0.4138067	0.4511332	0.5800813	0.5259369	0.5104468	0.4815486	0.659353	0.6103775	0.5853423	0.5359508	0.554661	0.5310454	0.6904153	0.6574771	0.638813	0.5962641	0.5606999	0.5293528	0.5291258	0.5946742	0.782641	0.572791	0.7139769	0.7439736	0.5791455	0.4424268	0.4637032	0.5599267	0.5857117	0.6198605	0.6284488	0.9875196	0.6774701	0.6299516	0.5623363	0.6405719	0.7476156	0.6479263	0.696345	0.7833942	0.6901717	0.5636269	0.681818	0.5151178	0.6663381	0.6116777	0.6634794	0.5403422	0.796754	0.5703471	0.6494244	0.8692379	0.6893885	0.584054	0.8351086	0.7124396	0.8116305	0.7589279	0.6785763	0.7148294	0.8646926	0.6853637	0.590992	0.778421
Glycerophosphorylcholine	0.5888007	1.278228	1.50112	0.6633537	2.201041	0.5443705	0.9732657	1.05479	0.7078297	0.9952569	0.7581688	1.819803	0.774442	1.0446122	1.605321	0.979314	1.493756	1.179869	1.150522	1.804813	1.663646	1.795921	0.6935721	0.7754074	0.6509656	1.686752	1.353443	1.804348	1.183309	0.9943846	0.770348	1.081284	0.831222	0.5786557	0.894872	0.736411	0.891253	1.231666	1.56102	1.387063	1.271454	1.321069	1.507069	0.760309	1.240797	1.273313	0.801985	1.287322	1.627419	1.070693	1.336167	1.055501	0.872455	0.812789	0.868605	1.362345	1.681326	1.474451	0.956145	1.001728	0.824328	1.290278	1.205013	1.049774	0.895118	0.862711	1.516682	0.987811	0.762991	1.478066	2.082978	1.024342	2.019955	0.984933	0.920546	0.716122	0.5152103	0.814316	1.203786	1.691962	1.331752	0.767243	0.834515	1.036847	0.813836	1.011178	0.631183	1.010373	0.981443	0.884917	1.061849	1.258021	1.975389	1.025253	0.785765	1.72619	0.700571	0.842125	1.521995	0.86783	0.885267	1.627643	1.836817	1.53398	0.80516	1.489692
Glycine	0.4103257	0.4136007	0.4076987	0.3690392	0.4066357	0.3538401	0.3462571	0.3981102	0.3609996	0.4444342	0.2801341	0.5566924	0.4309746	0.4211497	0.5201876	0.3994992	0.4686947	0.4139662	0.3379529	0.6196015	0.4301341	0.6063908	0.4166251	0.3403931	0.3901089	0.4709802	0.4407886	0.4879109	0.3779311	0.3052633	0.3864298	0.3745702	0.3598994	0.3779624	0.4046313	0.3360432	0.3872668	0.3639965	0.3008587	0.3684492	0.4040025	0.3680931	0.3392275	0.3200613	0.449118	0.4436102	0.3755211	0.3287063	0.6054769	0.4433061	0.4280425	0.41058	0.4023346	0.384069	0.46842	0.4825493	0.4551094	0.4780358	0.5019726	0.3625838	0.4035145	0.6346824	0.6587151	0.394707	0.6305833	0.4399139	0.4097152	0.3318168	0.2760038	0.4029987	0.3694169	0.3841196	0.6003472	0.5828624	0.4734848	0.5349991	0.3881405	0.4177551	0.5678016	0.3987875	0.5830742	0.5414504	0.4864352	0.477926	0.535314	0.3419222	0.5083569	0.4796746	0.5300655	0.4226372	0.4880281	0.4485357	0.6357373	0.5419953	0.4729328	0.4414224	0.5084841	0.4025476	0.6510473	0.4263879	0.5601273	0.4347476	0.4781822	0.4292683	0.3572757	0.532043
Histidine	0.057360709	0.0794088	0.09047613	0.064352839	0.09693401	0.062618429	0.07212465	0.07876853	0.07934062	0.08039163	0.057355765	0.08743091	0.076973768	0.0853358	0.08662618	0.07956725	0.0818074	0.09089497	0.0683036	0.09342006	0.07650013	0.08804653	0.063666006	0.047673825	0.055273528	0.08456678	0.08392296	0.10170975	0.08071691	0.062913206	0.043342122	0.045300282	0.035726339	0.066186853	0.040904447	0.036198632	0.044255953	0.043662382	0.03424083	0.046847302	0.060399386	0.051570351	0.04643486	0.050757149	0.051358439	0.056180166	0.056972646	0.057889598	0.063546022	0.05329569	0.061985613	0.046959859	0.049445288	0.042420321	0.055761404	0.060256003	0.053474748	0.047211257	0.058155679	0.06397574	0.047698125	0.043517759	0.061855652	0.063161073	0.04742001	0.052409468	0.061461419	0.043423698	0.048647787	0.057094439	0.050221749	0.053427853	0.057513011	0.074213003	0.055426614	0.041078623	0.049698628	0.050684908	0.073985809	0.045339315	0.073847564	0.06347605	0.05172373	0.048254441	0.047260204	0.057880748	0.057723123	0.055620521	0.044014515	0.081819107	0.07409256	0.08242029	0.075455899	0.042907462	0.060170108	0.061847498	0.041864364	0.047895014	0.055363172	0.042986398	0.053614616	0.060004903	0.056816448	0.060013357	0.042928055	0.064926405
Hypoxanthine	0.000835553	0.000782958	0.001908885	0.0144301	0.000900428	0.001548284	0.000011345	0.00255867	0.001935837	0.001599153	0.004049783	0.005521278	0.004588833	0.003020535	0.003167004	0.003393648	0.000629262	0.000480626	0.00079491	0.00314993	-0.000021	0.000941497	0.00022449	0.007272688	0.000755446	0.000246	0.002143843	0.000471386	0.000480524	0.000863118	0.006147269	0.002310121	0.00747392	0.001846463	0.01021689	0.005188006	0.012641595	0.011813461	0.010011453	0.001686618	0.007683927	0.008153279	0.000047065	0.003760461	0.004091343	0.007623399	0.001654279	0.007823747	0.007152782	0.006503493	0.007739063	0.005959522	0.004168115	0.003931415	0.008721116	0.0059298	0.004263773	0.002847898	0.005135696	0.006552059	0.007419835	0.00757121	0.002426051	0.005309661	0.009973985	0.009589296	0.002525142	0.004236014	0.002032471	0.003225884	0.004581921	0.003006841	0.0063449	0.010278407	0.010500644	0.007056209	0.00682951	0.013067734	0.010963202	0.001249351	0.013385053	0.010447118	0.011031854	0.011392253	0.007126587	0.0248913	0.009470162	0.01545172	0.01326192	0.01451236	0.015396306	0.01408595	0.001233025	0.012663279	0.009822546	0.006582446	0.006091835	0.008494615	0.01307584	0.003527703	0.008505638	0.005465484	0.01567194	0.008951151	0.011427599	0.009677026
Isobutyrate	0.04473294	0.03517354	0.06293576	0.04805649	0.04319637	0.03688496	0.04397911	0.05288652	0.04648725	0.04698617	0.03872341	0.03751009	0.04357622	0.03883183	0.03576025	0.03791347	0.03777297	0.04612117	0.03431162	0.04365865	0.03745797	0.04806017	0.0323311	0.04699621	0.05416251	0.03280525	0.04021861	0.04651515	0.04070425	0.03872895	0.05859659	0.06185176	0.06916132	0.06981187	0.06203197	0.05520335	0.05509494	0.05823341	0.04409355	0.07412684	0.07129757	0.05943374	0.06760941	0.06968081	0.06061171	0.0758063	0.07432864	0.05766723	0.07559234	0.07501518	0.09119924	0.06472603	0.06996611	0.06181453	0.06459232	0.10685073	0.06717077	0.06086863	0.07259096	0.06740371	0.06494721	0.06243707	0.07783564	0.06974735	0.05926216	0.07147885	0.07493347	0.06790863	0.06652848	0.06913635	0.05368048	0.09840295	0.07197931	0.08591392	0.06966621	0.18890019	0.10302221	0.07989553	0.08021413	0.07535495	0.08293871	0.07415428	0.06376019	0.06056356	0.05146531	0.08228751	0.06294994	0.09141921	0.08496578	0.1059743	0.09385073	0.07319405	0.05231917	0.16352682	0.07918431	0.07524585	0.07805505	0.08864474	0.1042798	0.07105025	0.0631771	0.08259237	0.0940338	0.08722132	0.06051548	0.07235615
Isoleucine	0.24117902	0.20652383	0.20287529	0.17288815	0.20890866	0.1902517	0.20488849	0.16411522	0.21782701	0.17941134	0.16408911	0.17834615	0.20961614	0.21942245	0.17269045	0.16495349	0.18867519	0.17176862	0.19783832	0.22026951	0.19410211	0.19802357	0.16677312	0.22944211	0.2152825	0.20796295	0.18953029	0.24487111	0.20693706	0.19791806	0.27201659	0.21615316	0.19650647	0.19005329	0.25885531	0.20844304	0.24782228	0.24532153	0.1748977	0.25153098	0.23162937	0.15966089	0.15734224	0.25040134	0.28529551	0.24974071	0.25820819	0.18499249	0.19489398	0.3049316	0.2678029	0.2104463	0.24324911	0.27327175	0.24532877	0.2985314	0.30150424	0.28547551	0.22914691	0.19955125	0.18804139	0.25803399	0.30700587	0.23025031	0.3072992	0.3576069	0.18978618	0.2512513	0.2723834	0.24096311	0.26884414	0.2540847	0.27488716	0.4623902	0.3637998	0.4420001	0.31930354	0.3923263	0.35465	0.27306432	0.26981882	0.30336464	0.3307677	0.23340593	0.21629135	0.3381259	0.31498135	0.28617467	0.3385199	0.3290592	0.4024209	0.26162838	0.18161118	0.5776715	0.3405448	0.26020321	0.3793707	0.28052491	0.4162827	0.4322671	0.25622439	0.23806009	0.3645271	0.25020232	0.35814475	0.2798286
Lactate	10.080068	7.256171	4.972841	8.477414	3.874683	5.624267	4.841088	6.436969	6.163071	4.737303	7.87778	4.4362309	11.04876	5.121361	4.3846123	5.400561	4.670298	4.534676	4.825203	4.76771	5.288208	3.9363071	5.624002	6.596901	4.945235	5.096503	4.963292	4.048993	4.259753	6.030289	5.264276	5.630816	5.615663	6.448267	4.567813	5.4443602	6.117464	5.153175	5.093375	5.417922	8.62868	6.257807	10.275727	7.711918	6.424969	7.93651	6.07396	7.45323	6.430946	7.429871	4.648676	6.128192	7.550746	8.363687	6.620886	6.370514	6.536949	5.940672	6.240985	6.181856	6.722358	7.645609	3.94648	6.908681	11.004393	6.800435	5.247926	9.895912	6.547856	6.498306	5.799053	4.270039	6.428828	9.247692	7.936592	5.910145	8.336341	8.530911	11.184557	3.8619638	8.499714	8.816752	8.590485	8.183724	6.597939	5.489372	9.819093	9.463028	9.866019	13.847111	6.056939	7.32265	6.249474	7.838133	7.99903	11.97077	7.596349	7.509129	9.167505	5.647546	7.830071	5.25763	9.467184	8.574322	5.531383	7.448009
Lactose	0.02534451	0.02972562	0.03601254	0.03385336	0.03273297	0.03561717	0.0368521	0.03025484	0.03895862	0.03527754	0.02801993	0.03567039	0.02903595	0.03197272	0.03010869	0.0401226	0.03765796	0.03574461	0.03621448	0.04111586	0.03421392	0.0427937	0.03449948	0.03069764	0.04120215	0.03052658	0.03841224	0.04089968	0.02898404	0.02879217	0.07114845	0.06760854	0.05112968	0.0669438	0.07931991	0.05088434	0.07624623	0.06776825	0.06632781	0.06882506	0.05797945	0.0711289	0.05727117	0.04629772	0.05455627	0.05416652	0.04732056	0.03991289	0.04672017	0.05471047	0.04005609	0.04842629	0.04243311	0.04909923	0.05478375	0.04516984	0.05090555	0.0431671	0.05050449	0.03790843	0.04445793	0.04745122	0.05627855	0.05333303	0.04719384	0.05898781	0.05486316	0.03592604	0.05158785	0.04524623	0.04049147	0.0710981	0.04138676	0.04013767	0.05527516	0.05066658	0.04232332	0.05241766	0.04728883	0.07285068	0.05531662	0.05562249	0.06218217	0.05961513	0.05863878	0.0591261	0.06359454	0.06342832	0.06615428	0.03696106	0.0471982	0.04352319	0.04179645	0.04463661	0.05410489	0.0545624	0.07894739	0.08231521	0.05320401	0.07378945	0.05900806	0.05109262	0.07933821	0.05073607	0.06697935	0.05329813
Leucine	1.1203482	0.9847935	1.036719	0.8558434	1.0618469	1.1183524	0.9447685	0.8632068	1.1267329	1.0213883	0.8940422	0.9671193	0.9988069	1.0292897	0.8592983	0.9188472	0.942197	0.8617076	0.8817673	0.9474975	0.9597908	0.9891141	0.9209087	1.069333	1.0123871	0.9318899	0.9926646	1.0045714	1.0672097	1.0288992	0.8177904	0.7601067	0.6314026	0.8400853	0.6777507	0.6913822	0.899119	0.8598656	0.673101	0.8384468	0.8855676	0.6470652	0.855845	0.9013545	0.8854893	0.9384372	1.0738571	0.9898951	0.8331435	1.1000106	0.9615994	0.7051715	0.9806807	0.872419	0.9766872	0.9718557	0.9436907	0.7550993	0.8744497	0.9178587	0.8369503	0.7951498	0.8496198	0.9496275	0.9421492	0.9837132	0.8232625	0.9034558	0.895764	0.8894569	0.8471352	0.986099	0.9098779	1.0333711	1.0276794	1.1594345	1.1392456	1.1373617	1.2616418	0.7718235	0.9578474	0.8666701	0.8812319	0.8656285	0.7411735	1.0405945	1.1389761	0.99656	0.9526039	1.1594095	1.1798215	1.0338903	0.6010005	1.2619318	1.2741899	1.0539242	0.9322019	0.9678206	1.0411167	1.0860662	0.8361455	0.9831726	1.0697643	0.872153	0.9564099	1.0817008
Lipid	3.22497868	2.44273968	2.23024129	2.37281378	2.48002793	3.30353496	2.895449	2.86273396	2.53101572	2.7404549	3.48122927	1.80728825	2.54305441	2.45530658	1.65359564	2.70313101	2.15946075	2.51160899	3.01642128	1.84270808	2.65941792	1.65186933	3.14226655	3.32543759	2.67855281	2.45723359	2.16079187	2.04840745	2.97496577	2.64672119	2.92113448	3.28912328	3.35290732	4.0202614	1.6244639	2.49085347	4.26100285	4.89509561	4.22532693	3.98916258	3.91536106	4.27265556	5.11581465	4.13757423	3.77273509	2.82666056	3.25528322	5.01181058	2.89907296	2.25670159	3.2386341	3.17453099	3.6071853	3.74757562	3.82302304	2.86249929	3.31501607	2.96384856	3.78278076	3.61408264	3.89794668	3.24184962	2.74069227	3.32734844	3.66640867	3.49720348	3.26750115	3.785451	4.04301953	3.94474689	3.18974685	3.51253858	3.0202256	1.85993284	2.74890408	3.20906738	2.816377	3.38533467	2.01541561	3.00069052	1.87712197	2.96080493	3.82211568	2.98928806	2.50995148	3.2054662	2.88449931	2.31311926	3.17028066	2.58330804	2.53799237	2.16226331	2.09812544	2.44628553	3.70477721	2.62381624	2.1729942	3.39494219	1.46852404	2.4488623	2.73375276	2.80260064	1.54060518	2.02901745	4.20721237	2.48111206
Low Density Lipoprotein	4.5809273	4.9944589	5.2082003	3.8358678	5.0853168	3.5581972	4.4511188	4.7697149	3.7227696	4.5487309	4.6360489	4.310432	3.76672276	4.6047419	3.8888471	4.75492672	4.64628984	4.4923928	5.23622558	4.64253072	5.21331686	4.0251924	3.8595574	4.2568765	3.7234553	5.25153939	5.0968534	5.4068377	5.1370037	4.5848467	2.72749844	3.8151771	3.7583445	3.17782467	1.41107781	2.22347643	3.7997834	4.1539675	4.0623452	4.21734651	4.2483324	4.5161728	4.5476195	3.5420568	4.7547377	4.0562188	3.5261464	5.1950504	3.9979687	3.0489635	4.2355083	3.9436977	3.8690457	3.8880401	3.7918406	4.254691	5.2814124	4.28309989	4.250716	4.1331433	4.0701189	4.1209207	3.6333085	3.941045	3.8119471	3.8707151	4.6868807	4.6795895	3.902205	4.907393	4.4966359	4.06170407	3.4339009	1.99388606	3.2690686	2.8447519	2.47421154	3.4464144	3.1586239	3.2032917	2.6542985	2.9590535	3.8192337	3.63500479	2.93356315	3.74116009	3.04174113	2.6715398	2.4511462	3.4334355	3.3387361	3.5698028	2.3124961	2.63293066	3.3654746	3.7447173	2.07303068	3.1793091	1.75361455	3.03412731	2.7978288	4.2343835	1.97500693	3.1607945	3.9171762	3.7358219
Lysine	0.1559932	0.1896511	0.231111	0.1773466	0.2455707	0.1643759	0.2037505	0.1916076	0.2222559	0.1835296	0.1483063	0.2321222	0.1906006	0.2225333	0.2306491	0.2056059	0.2363655	0.2318659	0.1808553	0.2450649	0.2359977	0.2671197	0.1731901	0.1727331	0.1842862	0.201136	0.1966173	0.2373181	0.1865564	0.1756133	0.2246364	0.2178639	0.1434159	0.2448009	0.2506602	0.1947098	0.2004187	0.1742292	0.1314284	0.1800195	0.1894869	0.1680129	0.2047803	0.2250572	0.2527086	0.2802166	0.2475846	0.219048	0.2653958	0.2813528	0.3125313	0.2562792	0.2304856	0.2676961	0.2729744	0.2963047	0.2600977	0.2331479	0.2424697	0.2616699	0.1760174	0.2773644	0.310845	0.2850021	0.2604207	0.2930666	0.2904886	0.1935938	0.2075969	0.2491728	0.2683457	0.2783388	0.3801787	0.3437938	0.2895389	0.2221137	0.2991417	0.3140647	0.2996285	0.2079643	0.3063815	0.2660884	0.2527873	0.2531723	0.2406343	0.2429924	0.2534358	0.2243917	0.3043577	0.2620977	0.3378545	0.3406303	0.2309968	0.2926065	0.2914332	0.2769087	0.2654522	0.2439404	0.3590089	0.2099771	0.2630638	0.2870892	0.2823753	0.252306	0.2140795	0.2624253
Malonate	0.03494734	0.0415686	0.03883722	0.03470262	0.04419966	0.02936279	0.03195786	0.03141236	0.0491827	0.03560528	0.03159778	0.0819324	0.03335622	0.0385451	0.04676567	0.04606322	0.0594761	0.03704233	0.04158459	0.04374177	0.03919408	0.04288332	0.0401338	0.02948632	0.05338081	0.0389689	0.04046831	0.04839103	0.03613188	0.0402665	0.0451078	0.02916257	0.02445915	0.02367013	0.02878424	0.02473844	0.02247503	0.02268258	0.02440556	0.02559442	0.02949819	0.02824426	0.02532427	0.0489799	0.02763373	0.04186457	0.03057478	0.03498598	0.0440458	0.06091763	0.04470269	0.04539231	0.03103893	0.02769171	0.04882031	0.0480133	0.03352898	0.03682817	0.03580575	0.04359784	0.02691384	0.03883812	0.1020622	0.04112486	0.03042278	0.04402984	0.04240094	0.02896845	0.02800716	0.03729589	0.04206284	0.03275784	0.0782225	0.03527252	0.04262695	0.02257122	0.02349056	0.03111558	0.0449231	0.03165272	0.0473295	0.03444535	0.02848989	0.0633124	0.02550666	0.03720114	0.02902476	0.03220239	0.02382812	0.04323355	0.04480103	0.03692268	0.0539763	0.0337756	0.03060908	0.04431243	0.02914844	0.03356227	0.03441329	0.0272553	0.02743074	0.03357947	0.03783293	0.03892237	0.0356357	0.03845325
Methanol	0.3601453	0.309156	0.21951363	0.1340423	0.2909402	0.1572146	0.2200955	0.2287093	0.178947	0.2349868	0.1749761	0.2422818	0.2915834	0.3587353	0.3810159	0.2320383	0.3224019	0.3632551	0.1785043	0.333432	0.236197	0.303756	0.1996319	0.2094629	0.1648217	0.2558617	0.192607	0.223895	0.2616736	0.1523905	0.1037573	0.1143165	0.0899969	0.6183983	0.1373132	0.9471729	0.1093347	0.1053195	0.081342	0.1253947	0.1661705	0.2079497	0.6959114	0.1306763	0.188833	0.1399592	0.1488195	0.1307453	1.0996321	0.9259513	1.2417573	0.6557625	0.2075825	0.143502	0.297866	0.3475418	0.402655	1.0034018	0.1226985	1.2534843	0.1327949	0.7462574	0.1470484	0.162527	0.1772569	0.1552225	0.1660112	0.199197	0.2005611	0.1962051	0.1821199	1.3252932	0.1911809	0.9253838	0.1197826	0.1195099	0.1057135	0.130718	0.3353503	0.7856844	0.3225161	0.7070244	0.134818	0.0973229	0.0970134	0.1007413	0.13667	0.1072757	0.0853703	0.1437564	0.1369412	0.3866982	0.1590139	0.1737095	0.1755498	0.1872039	1.1297052	0.1475264	0.2474267	0.1013958	0.0909533	0.7694734	0.1821947	0.5257857	0.1063834	0.5738394
Methionine	0.09706277	0.10575485	0.11542281	0.08949295	0.11733796	0.08354061	0.09978023	0.10204341	0.10606265	0.09019746	0.06968224	0.11827209	0.10698759	0.1132888	0.09690243	0.10220672	0.10188188	0.11914042	0.09564604	0.12064544	0.13401888	0.10243717	0.09235085	0.05450893	0.05996969	0.10397174	0.09902796	0.11441507	0.10867089	0.08259891	0.08728587	0.06934406	0.06423321	0.05834329	0.10872841	0.06969942	0.07685402	0.07979248	0.05000731	0.0890456	0.090412	0.0749894	0.08825419	0.07113724	0.08408574	0.07292437	0.07036372	0.08327809	0.08835492	0.09041503	0.08093739	0.07268901	0.07431331	0.07602846	0.08109941	0.09307023	0.08211722	0.08563984	0.09062715	0.0722036	0.07436504	0.07096402	0.10571468	0.08201886	0.09841227	0.0914851	0.07293557	0.05622042	0.07164745	0.08544459	0.09236943	0.07695549	0.08596406	0.19952354	0.10775587	0.06140445	0.09365812	0.09821597	0.12971198	0.0816741	0.1308906	0.11980528	0.09846804	0.08992056	0.0884132	0.0793959	0.10979819	0.08797551	0.08491371	0.13495829	0.1079077	0.10681508	0.09896883	0.07906246	0.10182822	0.10035035	0.11802081	0.1044367	0.07047059	0.10314625	0.09136598	0.09721683	0.14685745	0.10621568	0.08507013	0.11551968
myo-Inositol	0.21021969	0.23693954	0.18745999	0.13925668	0.24409902	0.16843263	0.23141551	0.2140042	0.1994717	0.22310496	0.16808897	0.2392903	0.24943124	0.29050814	0.27568356	0.21401403	0.22796555	0.24223137	0.1906626	0.27540018	0.25003394	0.28367765	0.20417233	0.22946755	0.20013241	0.2659775	0.2089318	0.23558587	0.21434174	0.20427856	0.2461608	0.21513356	0.18582571	0.2700165	0.2391917	0.22192872	0.2036391	0.1930949	0.18077294	0.2601626	0.2620822	0.2623399	0.2590276	0.2499039	0.240855	0.2760806	0.2427675	0.2725647	0.3304526	0.2870637	0.3486923	0.2953754	0.2629186	0.2542919	0.3415483	0.3419766	0.3451836	0.2962402	0.2385479	0.341136	0.2549737	0.25763757	0.2497071	0.2684347	0.2775086	0.3250464	0.2442298	0.2840288	0.21669722	0.3307072	0.26682066	0.3466528	0.2869891	0.3178862	0.236305	0.1729826	0.19064578	0.2586866	0.3984078	0.2453125	0.3201519	0.2815701	0.23063811	0.2378894	0.2637889	0.2773739	0.2874694	0.217241	0.20603783	0.2926585	0.2968117	0.3623025	0.4679912	0.25026831	0.3158811	0.3695949	0.2118774	0.2992026	0.27599614	0.2276477	0.2369632	0.2606313	0.3504551	0.2914138	0.23917138	0.316455
N-Dimethylglycine	0.03491194	0.03987907	0.04772334	0.04207346	0.04934065	0.03059209	0.03580931	0.04554242	0.04120883	0.03863689	0.02644325	0.04369799	0.03959721	0.04499553	0.04609877	0.04548311	0.04920065	0.0447047	0.03674163	0.06232053	0.03978688	0.0697781	0.03820995	0.03355944	0.03433132	0.04241091	0.04358694	0.04901777	0.04085229	0.03132706	0.03576368	0.03213623	0.02400993	0.0463546	0.02915461	0.03361335	0.02817469	0.026945	0.02089179	0.02706803	0.03590075	0.0291976	0.0309284	0.04181947	0.03461968	0.03922757	0.03650765	0.03449749	0.0451722	0.0615545	0.051379	0.04278297	0.04448108	0.0453101	0.0442535	0.0525539	0.0432141	0.03932108	0.03983365	0.04394428	0.03759635	0.0491453	0.0462215	0.04033155	0.04154408	0.0469758	0.0475715	0.03431697	0.03588594	0.0444884	0.0524872	0.0537492	0.04552083	0.04301309	0.04426679	0.02573105	0.02001677	0.04310001	0.0683747	0.03423222	0.048507	0.0433366	0.03972468	0.03586599	0.0383266	0.0436556	0.04053401	0.02688335	0.02763871	0.0582114	0.057455	0.0525164	0.0464008	0.03565649	0.04482437	0.0446782	0.0340895	0.03415575	0.0525892	0.03113248	0.03622328	0.0451384	0.04686705	0.0483257	0.03319865	0.04144355
N-Acetyl-glycoprotein signals	2.944549	2.4010704	2.4980551	2.6543807	2.4997916	3.15182	2.7703181	2.9072673	2.864957	2.8176401	3.013466	2.5389647	2.7325443	2.5944744	2.0326295	2.8885137	2.5753593	2.776413	2.8267268	2.1871995	2.9830869	2.2480968	3.2341233	3.34289	3.1063431	2.2528544	2.6875951	2.1908852	3.1870981	2.3061633	2.2683149	2.1011787	2.2160098	2.668835	1.579334	1.5839538	2.5627109	2.7713969	2.3338261	2.5976919	2.5011389	2.57972	2.833837	2.892204	2.5117229	2.1684145	2.415382	2.688155	2.2195861	1.9133247	2.3912156	2.1739527	2.3855443	2.5737073	2.6452168	2.1467534	2.2169942	2.1866533	2.4762852	2.5081686	2.4804324	2.150124	2.4533503	2.390846	2.6988657	2.7779142	2.0338921	2.1608854	2.4796577	2.4378923	2.0691313	2.4417992	1.7669141	2.0088482	2.3976203	2.0509913	1.7577142	2.4907196	2.0577887	2.4283085	1.7246499	2.2461042	3.0734716	2.2845575	2.4746508	2.2265275	2.6340651	1.7102996	1.9702233	1.8789563	2.5993903	1.7643457	1.5661937	2.1331619	2.985427	1.9261906	2.7055071	2.6787133	1.5110911	3.1292272	2.2167958	2.5963725	2.4714564	1.9407382	3.0677869	2.19187
Ornithine	0.300911	0.3844204	0.2970575	0.3095793	0.2838871	0.2781652	0.2661578	0.311826	0.2957283	0.3176355	0.2480617	0.3565598	0.322801	0.3392898	0.3519704	0.2806291	0.3635063	0.3404273	0.2928993	0.3781311	0.3271222	0.3526051	0.2759828	0.273663	0.3289814	0.3255072	0.3628254	0.3393317	0.3008098	0.281682	0.4650645	0.3373984	0.3445982	0.4041284	1.0419942	1.1205899	0.3409977	0.2883205	0.3301302	0.3227477	0.3184768	0.2953454	0.2394432	0.301832	0.3572275	0.3739257	0.3955307	0.3096997	0.3884163	0.3872209	0.3629282	0.3751918	0.4005962	0.3304801	0.3485102	0.3962856	0.3418926	0.3771589	0.3414909	0.3668403	0.3733346	0.4263834	0.4333388	0.3759258	0.433162	0.4241653	0.3720149	0.3246381	0.3322915	0.3090763	0.4092076	0.3589963	0.4383308	1.0390717	0.6028974	0.4816884	0.5431686	0.4247018	0.4340338	0.404758	0.5459806	0.4816029	0.3551268	0.3981434	0.4824451	0.3725107	0.4539515	0.4162028	0.5626924	0.4743322	0.4402055	0.378098	0.4199494	1.229424	0.3769928	0.380523	0.4079192	0.6583412	0.6077215	0.4255352	0.5165629	0.4047262	0.5251165	0.4145723	0.3239013	0.5067855
para-Hydroxybenzoate	0.027227425	0.033185587	0.033297085	0.032900354	0.034283754	0.026652387	0.025172455	0.027052701	0.030280586	0.026459323	0.020307406	0.036468206	0.029115691	0.030837686	0.031467483	0.028928083	0.035171165	0.036864626	0.030727707	0.033478938	0.035727238	0.046068609	0.026489406	0.029358213	0.031388862	0.028509621	0.028923838	0.041635908	0.030876979	0.02529547	0.019085104	0.020799027	0.016997112	0.013883742	0.019217226	0.017170022	0.014569778	0.016470079	0.013568859	0.021645638	0.019769943	0.023540825	0.009996842	0.016744567	0.026438148	0.022702214	0.020041904	0.021957081	0.036161361	0.019891184	0.019295129	0.025805438	0.018048842	0.023238547	0.030165287	0.027335434	0.024663036	0.018766266	0.026404417	0.022913464	0.018039583	0.022391429	0.032808852	0.022631387	0.016332543	0.021452333	0.022762116	0.014458835	0.016506357	0.020072392	0.007429279	0.018675866	0.019601016	0.029066627	0.026389419	0.007268662	0.020479422	0.019147308	0.032810682	0.026552202	0.023196047	0.017325364	0.022649988	0.023475572	0.021822034	0.023104708	0.033398056	0.025590369	0.014991796	0.018887496	0.03423283	0.03368077	0.012885623	0.01706786	0.029667231	0.004779176	0.033480809	0.032943695	0.009802878	0.023813203	0.033790123	0.039913735	0.030979083	0.025509236	0.018855652	0.020380752
Phenylalanine	0.032455585	0.026739863	0.032003389	0.03299271	0.028585834	0.027358812	0.02185846	0.028337812	0.031444965	0.031819631	0.020966247	0.034521775	0.033181798	0.027498527	0.036974621	0.029703273	0.039969038	0.029362943	0.026021539	0.037437243	0.02797527	0.038743674	0.020879909	0.039797384	0.051780181	0.021864076	0.034819149	0.029096586	0.022469182	0.025562627	0.124746209	0.067575291	0.061383015	0.099483896	0.121646708	0.092384488	0.110537648	0.095375671	0.074918294	0.122973701	0.122143313	0.081870162	0.091947553	0.086827959	0.072486334	0.083441517	0.089541873	0.063409408	0.103297964	0.106488159	0.100147204	0.07459368	0.09092491	0.07480498	0.0959065	0.113538394	0.094015898	0.065444684	0.08362407	0.082515066	0.087536405	0.077800061	0.093809702	0.08897697	0.120963991	0.107016658	0.085541471	0.072990464	0.072440891	0.09401612	0.079994241	0.105077805	0.082977578	0.204740752	0.118498472	0.064509112	0.135209158	0.132777912	0.151104096	0.127330263	0.129553843	0.187784027	0.120916098	0.096668306	0.114006437	0.087769189	0.132779544	0.125100842	0.116569263	0.150682875	0.122130433	0.109500929	0.067126934	0.068019333	0.149760566	0.124445993	0.129181311	0.150657138	0.080751575	0.114711708	0.105752185	0.105400813	0.217638472	0.144687668	0.093870567	0.150719465
Phosphocholine	0.4753918	0.5203517	0.6505215	0.6290816	0.5979106	0.4582506	0.589374	0.6008142	0.6851758	0.5717454	0.5305182	0.6558362	0.5352773	0.6727698	0.7726918	0.6096161	0.4901254	0.6328522	0.5000521	0.6255019	0.7030318	0.7872347	0.5489363	0.5169439	0.5496375	0.575883	0.843386	0.5726212	0.628155	0.5547601	0.3236887	0.3986148	0.4304309	0.2580071	0.2256031	0.3380599	0.3916094	0.2998746	0.2677466	0.3498339	0.4581026	0.4356264	0.3874145	0.4593904	0.462948	0.5424036	0.6010735	0.4868795	0.6219278	0.5108807	0.5138837	0.4615498	0.4233277	0.450177	0.4366302	0.5715495	0.5083516	0.4752626	0.5818432	0.5368671	0.4306168	0.4061028	0.4633163	0.4610709	0.516085	0.516015	0.4897396	0.4614064	0.4315469	0.6815001	0.4583892	0.5373422	0.7320499	0.4275842	0.4123303	0.2166277	0.2156867	0.4099965	0.7174315	0.3443648	0.6500632	0.393042	0.359406	0.3966417	0.3878165	0.4402608	0.3529864	0.4128859	0.2757363	0.571996	0.5453898	0.6177819	0.4235609	0.3244917	0.3999675	0.6247945	0.2839518	0.2856062	0.3586435	0.3171733	0.353789	0.542788	0.3305728	0.5056775	0.3720127	0.5649299
Pyruvate	0.0824512	0.06540366	0.04381845	0.05160211	0.03936455	0.0484469	0.03698115	0.05582597	0.0789534	0.06806538	0.04360701	0.06010728	0.0812305	0.03949428	0.05937715	0.05740376	0.0736414	0.06897396	0.04237136	0.05775341	0.05864527	0.0893913	0.07242	0.04874214	0.07126753	0.06682385	0.06698315	0.0502842	0.03764538	0.04803655	0.06003397	0.05747724	0.07603472	0.0962916	0.0989707	0.08323868	0.05558154	0.063843	0.0487395	0.05192131	0.0695272	0.0665387	0.05018219	0.05817422	0.0723501	0.1201064	0.0897608	0.06578239	0.1083497	0.074425	0.0886803	0.0871834	0.1525209	0.09093	0.0880889	0.1163372	0.0848118	0.1086703	0.0854061	0.072189	0.1221156	0.1121715	0.1020963	0.0996945	0.1099822	0.0845116	0.0828816	0.1719879	0.1142182	0.05892516	0.07412674	0.0816138	0.1709987	0.1289678	0.0851056	0.0875279	0.090856	0.0802715	0.0870471	0.0988541	0.1225707	0.0992933	0.0967847	0.0740612	0.1031823	0.0666312	0.0814618	0.0697197	0.0950348	0.127959	0.0844301	0.0721875	0.0954142	0.101783	0.0935836	0.1156705	0.1181259	0.1414044	0.1114863	0.0851309	0.1002128	0.0894683	0.1494354	0.1177418	0.0711217	0.0973308
Sarcosine	0.04295181	0.0391162	0.03499256	0.02978477	0.05917103	0.03179144	0.02946435	0.03533689	0.03018624	0.0386774	0.03597446	0.04623306	0.04326559	0.03293203	0.05129266	0.03881637	0.04710923	0.03583042	0.04269088	0.03912653	0.0607409	0.04538682	0.04315805	0.0392595	0.05335637	0.02983966	0.04124005	0.0353996	0.04087051	0.02910209	0.0959092	0.1073563	0.0764341	0.072578	0.0924716	0.088475	0.1002956	0.1236389	0.1199996	0.1179022	0.1179881	0.1159353	0.1049175	0.0657279	0.108163	0.0823114	0.0704829	0.1037035	0.1354957	0.0854733	0.108172	0.0861132	0.0824152	0.0890172	0.0975276	0.0884771	0.1283704	0.0921559	0.0930713	0.0852443	0.0943995	0.1021976	0.098811	0.0934784	0.09215	0.1140834	0.1113001	0.0801402	0.0733052	0.1008293	0.1243783	0.0900654	0.1251633	0.1253374	0.0903284	0.1124672	0.0824155	0.0876002	0.0931452	0.1169076	0.0905722	0.095623	0.1238502	0.0899706	0.0867668	0.1006325	0.0769465	0.071049	0.0835545	0.0877764	0.1004596	0.0696116	0.1020793	0.1092885	0.0872283	0.1157214	0.091162	0.1140226	0.078812	0.0921243	0.1138955	0.1187745	0.1065304	0.1128781	0.1070603	0.114916
Serine	0.2246588	0.2825669	0.2998111	0.2574545	0.3212514	0.2406208	0.26300814	0.2430205	0.291084	0.2928722	0.18987554	0.3644374	0.2425012	0.3238756	0.285983	0.2834061	0.3371947	0.32213	0.23573196	0.3403917	0.2903039	0.3495243	0.23435652	0.21899591	0.25185589	0.2814624	0.2963726	0.3323389	0.26793783	0.2291361	0.25784219	0.2960404	0.2492906	0.18979403	0.4227354	0.4781418	0.3105344	0.2812125	0.2235137	0.3200794	0.2789536	0.2386425	0.1950322	0.2390788	0.2969195	0.3370049	0.288677	0.2497585	0.3334543	0.305399	0.2835824	0.2552803	0.2570498	0.2522794	0.3006701	0.2679455	0.2947503	0.3187807	0.2970448	0.2697534	0.2437832	0.2494785	0.3684029	0.27457	0.3177129	0.3233231	0.25856901	0.19713703	0.2311216	0.2650299	0.2074697	0.3174401	0.436034	0.5015899	0.3479852	0.204979	0.2736765	0.3631795	0.4003912	0.3757649	0.3921231	0.3398538	0.2952929	0.3488335	0.4039336	0.320206	0.41145	0.3386322	0.3710586	0.2928083	0.3916313	0.343573	0.2752884	0.4996418	0.340551	0.2690857	0.4300073	0.4700167	0.3548996	0.4079094	0.3639353	0.3239187	0.4456569	0.327054	0.2860368	0.3323534
Succinate	0.02859058	0.02689488	0.0596705	0.0246361	0.02758479	0.01941853	0.02526636	0.02794086	0.0266447	0.02234752	0.01862873	0.0551928	0.03014694	0.02374569	0.03082461	0.0355915	0.03235453	0.02708803	0.02543399	0.0327157	0.03220207	0.0537816	0.02295729	0.02341632	0.025743	0.02791105	0.02591177	0.0375845	0.02444364	0.0212357	0.0289046	0.0318824	0.02894914	0.03107544	0.0348699	0.02808784	0.02941108	0.0338086	0.02127893	0.03093062	0.0434483	0.0485097	0.03417751	0.0334229	0.0400018	0.0357333	0.02810288	0.02920298	0.0464917	0.0638802	0.0418724	0.0430123	0.03171803	0.0347702	0.0660717	0.0615431	0.040847	0.0495049	0.0815011	0.03065578	0.0399869	0.0376021	0.0756976	0.0554388	0.0569408	0.0474366	0.0637532	0.02995423	0.0284547	0.0407602	0.0393664	0.0506699	0.1161439	0.0446016	0.0546805	0.03007416	0.1178922	0.0400807	0.0727323	0.0410147	0.0731861	0.047316	0.0583771	0.0453383	0.0608589	0.0611679	0.0486937	0.0648009	0.0376571	0.0453374	0.0693457	0.0405986	0.0685185	0.0363189	0.0462011	0.0703849	0.0722959	0.0397468	0.0567924	0.082773	0.0501025	0.0668685	0.0575857	0.058879	0.0548442	0.0747804
Threonine	0.28285232	0.29753307	0.26982331	0.27173764	0.24459277	0.28505035	0.24700422	0.27581798	0.24872101	0.23246727	0.22601846	0.25109605	0.26425121	0.27204071	0.22640669	0.27820736	0.23713912	0.3105187	0.28789753	0.262756	0.28432811	0.28852434	0.25805726	0.29283105	0.25290265	0.29075177	0.25447527	0.25205961	0.25793866	0.26576152	0.26954102	0.27351001	0.24927687	0.23974057	0.27088052	0.22246605	0.25472357	0.25769889	0.2025366	0.24689313	0.26357307	0.24066645	0.24458002	0.26487793	0.28764623	0.33396678	0.28292136	0.28217079	0.29878855	0.28748262	0.29356839	0.26231515	0.30681512	0.305253	0.31750621	0.32935684	0.27918343	0.28948009	0.30489654	0.29931016	0.28555296	0.26108806	0.30723114	0.29965114	0.2694458	0.32687766	0.30825201	0.22664413	0.26596104	0.32859783	0.24177673	0.32342766	0.42991077	0.4038974	0.32800927	0.27349016	0.30063463	0.3434636	0.34628263	0.26587153	0.33996945	0.29661764	0.33467273	0.28509214	0.31307344	0.30254883	0.31539155	0.23589796	0.30152167	0.2796374	0.35846695	0.31291326	0.23126538	0.34312412	0.34882368	0.25500458	0.33775498	0.30559176	0.47863029	0.28791725	0.3013983	0.32954532	0.3255424	0.32222349	0.28514859	0.28279474
Trimethylamine	0.03463358	0.0337351	0.0451499	0.0387198	0.0413653	0.02958728	0.03481487	0.0468112	0.04324	0.03707427	0.02701935	0.0387033	0.0471063	0.049733	0.0438941	0.0371181	0.0523979	0.0398242	0.0337446	0.0488767	0.0379174	0.0572551	0.03256606	0.0418353	0.0399796	0.0391204	0.0371296	0.0488326	0.03589068	0.03201587	0.02614849	0.02587334	0.01747284	0.03365458	0.02555645	0.02124637	0.02243567	0.02257551	0.01710411	0.02530206	0.02397401	0.02306306	0.02725419	0.0369755	0.02896321	0.03099797	0.02948518	0.03143157	0.0424456	0.0350884	0.0386158	0.0328902	0.0409893	0.03395296	0.0393167	0.0495893	0.0403986	0.0386925	0.02997284	0.0354251	0.02898925	0.0357476	0.0393705	0.0347457	0.0295762	0.0396024	0.0360388	0.02685941	0.03032222	0.0417693	0.02882126	0.0386447	0.03104592	0.037254	0.0383741	0.02369457	0.02422279	0.0428345	0.0457043	0.0320989	0.0497437	0.0471403	0.0366329	0.02617701	0.0335197	0.0357558	0.03038631	0.01796965	0.02200376	0.0322407	0.0449968	0.0533358	0.03567048	0.0294375	0.0330161	0.03383519	0.0225891	0.03060067	0.02861214	0.02396167	0.0335391	0.0350437	0.03081422	0.0402684	0.02633091	0.0443499
Trimethylamine N-oxide	0.3903546	0.4857956	0.4217251	0.3979286	0.4370743	0.3368726	0.4959748	0.4886377	0.4972231	0.4017854	0.2947834	0.4629338	0.3156845	0.5003209	0.7137645	0.4729919	0.3745183	0.4524579	0.3764796	0.4629183	0.6166054	0.908424	0.4376981	0.4455141	0.3296334	0.5502334	0.3611387	0.4640738	0.3844352	0.4317393	0.4452315	0.4307557	0.2756213	0.3734952	0.3213314	0.4014856	0.2980289	0.2965488	0.3078993	0.3424343	0.4223971	0.3456373	0.3201054	0.5100288	0.4187446	0.4940377	0.3894978	0.4762818	0.5402031	0.5495363	0.5011503	0.6365668	0.3670357	0.5094163	0.5467187	0.6129153	0.4466085	0.4510755	0.5185251	0.5068224	0.4585143	0.4620267	0.3696691	0.3941727	0.4405577	0.5430128	0.3805518	0.3971646	0.3520377	0.4555556	0.4009985	0.5105348	0.5649089	0.4476303	0.5648106	0.2310186	0.2756575	0.4991704	0.68978	0.4350052	0.5093948	0.3943041	0.4444356	0.5083259	0.6030023	0.5771261	0.5302891	0.3424434	0.3488609	0.5493957	0.5608996	0.6470321	1.504233	0.3610119	0.4690991	0.5859241	0.3313331	0.3932971	0.590205	0.4911174	0.4915513	0.3490387	0.4481541	0.4592894	0.4993198	0.3829387
Tyrosine	0.05567492	0.06435269	0.063985328	0.059680996	0.06079542	0.052064834	0.059501702	0.059087099	0.079625656	0.064952324	0.042220583	0.062174395	0.068448575	0.06406202	0.066504259	0.060174265	0.073310494	0.074978	0.05018231	0.067005052	0.06614672	0.072810352	0.04548296	0.054497943	0.047514331	0.055944495	0.076580742	0.063872487	0.058610405	0.055181775	0.09356142	0.052160829	0.048002696	0.090286959	0.067577679	0.05295319	0.070058988	0.06685341	0.049634092	0.075298832	0.070976941	0.0573399	0.058426121	0.065298254	0.057794982	0.07070446	0.060873112	0.066457133	0.075152327	0.07902534	0.07733273	0.05995551	0.079008077	0.0693696	0.064878923	0.07745594	0.075400819	0.06652882	0.07545299	0.06836186	0.06119198	0.05844161	0.075964544	0.067890107	0.06660236	0.067016306	0.08090684	0.045031246	0.059456168	0.078511901	0.05900185	0.092769828	0.11625356	0.10374125	0.088718163	0.022558967	0.10073676	0.095549608	0.10844707	0.071505119	0.11416287	0.09602252	0.076015445	0.06090291	0.07769263	0.06418177	0.07874357	0.07616167	0.06412352	0.096565156	0.07701589	0.113042976	0.053821735	0.029927439	0.0868041	0.064207675	0.09039873	0.06594158	0.037412792	0.06015982	0.07092861	0.07531345	0.082050394	0.07348797	0.052557183	0.082320126
Unknown	0.009506912	0.012069121	0.016203358	0.013403932	0.014240211	0.011604642	0.014803865	0.013574728	0.015398715	0.014532951	0.010947752	0.011952017	0.013931019	0.013936796	0.010435673	0.012373926	0.013738206	0.017894064	0.011784062	0.017021513	0.016656725	0.018125655	0.010293992	0.016060968	0.010547166	0.011886594	0.01112858	0.014096165	0.013298816	0.00992136	0.010175523	0.012349148	0.007830438	0.00632816	0.008111182	0.010956865	0.007236507	0.008588879	0.005042391	0.010114868	0.007310817	0.00047786	0.009306454	0.012013546	0.020612808	0.016158474	0.00975379	0.012768161	0.020800684	0.013014966	0.022255444	0.016420983	0.013463494	0.015910191	0.015834776	0.016556074	0.017826665	0.020616965	0.01460941	0.020421994	0.01278834	0.010899337	0.020239698	0.018937708	0.01279159	0.021491124	0.016420205	0.017146721	0.013518801	0.020129192	0.016411834	0.018099218	0.005664443	0.015802707	0.015089197	0.004002244	0.002296017	0.008563691	0.018501236	0.011823002	0.012149432	0.008220158	0.013341159	0.014696851	0.01940031	0.016671892	0.01686239	0.00393326	0.010579878	0.009731055	0.020247985	0.02671105	0.009111725	0.015702744	0.015861419	0.01922544	0.006833075	0.02059263	0.008528529	0.009970716	0.015941986	0.015695052	0.001133797	0.02212266	0.011545376	0.01034712
Uridine	0.004586794	0.004612809	0.005370282	0.005889579	0.004092901	0.004239351	0.002903794	0.003795878	0.006061788	0.003654679	0.003212075	0.002732687	0.005227232	0.00507389	0.004815242	0.003367823	0.005235802	0.005747517	0.003702184	0.005805121	0.003323185	0.007068203	0.002916716	0.013455413	0.008911393	0.002916686	0.003217164	0.004917602	0.002366084	0.004519614	0.01194332	0.01605138	0.009282589	0.008769802	0.01471722	0.015203246	0.009265881	0.01194557	0.007997625	0.01422668	0.0133874	0.01398844	0.010277855	0.012716677	0.01737087	0.01742664	0.01623516	0.011718023	0.016739236	0.01551452	0.01980329	0.01468216	0.011872112	0.01821148	0.01957834	0.01710443	0.017289393	0.012542936	0.01203153	0.01261693	0.01261811	0.01400481	0.0174021	0.01541906	0.02072872	0.01441829	0.01340757	0.013239614	0.006270739	0.01636399	0.008240444	0.011009824	0.008570576	0.02393217	0.011764525	0.007689996	0.011336337	0.013480973	0.01966454	0.01833763	0.012895824	0.03332405	0.01916854	0.01320537	0.013264279	0.015712373	0.01624286	0.01829506	0.011989645	0.01626308	0.02557978	0.013314295	0.006795695	0.01439702	0.02407526	0.013625704	0.02604037	0.02373571	0.012398589	0.02003814	0.01821569	0.02704365	0.01650501	0.017349606	0.01564464	0.01490437
Valine	0.57055912	0.51601249	0.61399266	0.49868226	0.65276753	0.53182059	0.54544599	0.48252232	0.57798374	0.55604298	0.41528523	0.47985284	0.61656264	0.69158481	0.57032885	0.47667211	0.58344155	0.52034009	0.51638136	0.71738792	0.4916691	0.59178675	0.44782604	0.52198263	0.49369358	0.60832656	0.60070771	0.73841321	0.60518439	0.57213337	0.42057932	0.41169407	0.49341772	0.41973524	0.50457016	0.27100004	0.32824295	0.33634684	0.27965861	0.40121748	0.41831474	0.25762548	0.37439642	0.44634251	0.41766098	0.53663913	0.53628252	0.37052635	0.42853521	0.57588622	0.45710664	0.33299489	0.46530655	0.35047866	0.43612238	0.5360024	0.50524077	0.37102388	0.43625801	0.48616267	0.36646383	0.36319665	0.4162926	0.48481064	0.38124535	0.43331599	0.4280035	0.41336306	0.42942147	0.47082738	0.40760652	0.54425117	0.6095776	0.8683117	0.5466099	0.9229889	0.55034896	0.6203852	0.6755949	0.38834896	0.5833061	0.41715046	0.36478997	0.4087549	0.35542332	0.5621844	0.57905661	0.7452418	0.6968192	0.8119693	0.7719241	0.56336616	0.29638209	0.9155061	0.6416071	0.5905743	0.52958051	0.48351327	0.9580872	0.5562209	0.50474058	0.48224246	0.52474277	0.5468121	0.40398719	0.55938034
Very Low Density Lipoprotein	1.56987832	0.86830333	0.81726913	1.04336757	0.71348432	1.45897865	1.34051913	1.24127576	1.27309762	1.04938312	1.55802692	0.49926851	1.17934384	1.03174674	0.49212778	0.97402187	0.65138889	0.96433482	1.1572854	0.61537962	0.89181525	0.41002141	1.41744693	1.43990487	1.11134671	0.92752636	0.69325183	0.69956171	1.16992941	1.11301291	0.68497172	0.72244421	0.93108994	0.84816116	0.35509597	0.42286928	0.90678294	1.11131734	0.89518529	0.81752975	0.68614873	0.743453	0.90153835	1.25149397	1.06609654	0.69028829	0.70297803	1.12523307	0.60868502	0.42388773	0.53164014	0.82878852	1.03342425	1.21335134	0.77339625	0.69117853	0.76100257	0.73909398	0.76990881	0.84220056	1.0350415	0.79817486	0.63231944	0.90249529	0.85508683	0.73249479	0.7131913	1.14801829	1.28531342	1.02931396	0.56973866	0.77715521	0.52471676	0.406252	0.69336473	1.01097675	0.90243301	0.85342375	0.43380489	0.42668616	0.48377682	0.60750253	0.92051023	0.70170458	0.68598329	0.83062482	0.70558855	0.31739892	0.69664501	0.55302736	0.51302216	0.53154281	0.36224512	0.52393101	0.94072237	0.42771054	0.40957961	0.54582743	0.29569972	0.49740564	0.62105482	0.46649158	0.37410928	0.37853025	1.01976651	0.46714221
alpha-Aminobutyrate	0.11548	0.1027654	0.1153328	0.0990343	0.1048414	0.108254	0.1004971	0.0880801	0.0952543	0.1007542	0.0789338	0.1421049	0.0820465	0.1111661	0.0768474	0.0948072	0.08005	0.1035666	0.1009481	0.1162669	0.1078392	0.1366466	0.0823596	0.0885012	0.1002535	0.084295	0.1169921	0.0916461	0.1045074	0.0925549	0.0852494	0.0976131	0.0968551	0.0967185	0.1082608	0.0710574	0.0942636	0.0942026	0.0645409	0.0905502	0.0955274	0.0704694	0.0839422	0.1048094	0.0992654	0.1138571	0.1173032	0.0898682	0.1004827	0.1263003	0.1195729	0.0796804	0.1052725	0.0914271	0.1025574	0.1112613	0.1097403	0.0937879	0.1103051	0.105577	0.0829834	0.0829988	0.106093	0.1117917	0.0887586	0.108109	0.1034469	0.0960141	0.0954214	0.1172546	0.0898442	0.1190281	0.1400164	0.1596816	0.1335999	0.1293024	0.1557747	0.1386293	0.1438159	0.094103	0.1629623	0.0997099	0.089305	0.0969755	0.0880496	0.118881	0.1368364	0.1382329	0.1099301	0.1741252	0.1513725	0.1330086	0.0689193	0.1480465	0.130931	0.1239317	0.1228252	0.1163002	0.1711142	0.1399605	0.110211	0.1368563	0.1129319	0.1170683	0.103721	0.1250429
alpha-Glucose	0.6972318	1.3249427	1.4807883	1.4402853	1.4731349	1.2138813	1.2419334	1.2627225	1.3531733	1.3876431	0.9407529	1.688893	1.0334776	1.3840479	2.0484804	1.3611582	1.5716443	1.3830266	1.3177574	1.568965	1.343787	1.7589055	1.2563079	0.9696663	1.4212708	1.4541608	1.5948386	1.4893787	1.2615579	1.4433861	1.8239916	1.6098499	1.5551998	1.1823462	2.0777969	1.6940681	1.194463	0.9647107	1.5443751	1.1811063	1.0609617	1.0813629	0.6399818	0.9349142	0.8446833	1.1691363	1.4560466	0.8093212	1.1887036	1.4551093	1.1555548	1.2765347	1.0462707	0.9763799	1.0659393	1.1619041	0.9849036	1.014754	1.0988104	1.0600196	1.0941659	1.0277974	1.4080721	1.1764542	0.7524457	1.0320116	1.3614675	0.8347136	1.0755394	0.9455823	1.3752456	1.1698811	0.9788595	0.9624161	1.0997469	1.4058866	1.3720094	0.969937	1.0540128	1.5639904	1.30557	1.0005907	0.8136605	1.2841182	1.3925857	1.2772813	1.0352462	1.5090497	1.1127767	1.0010059	1.1691396	1.3970553	1.6578993	0.9758839	0.8530511	1.0484662	1.0519549	1.1086529	1.418537	1.3677237	1.3157435	1.1362718	1.2871381	1.3020618	1.023315	1.1174654
alpha-Ketoisovalerate	0.05741129	0.04826381	0.04323418	0.04530087	0.04963099	0.03621901	0.0416328	0.03762172	0.04651685	0.03758288	0.04317599	0.04430791	0.03887537	0.0497898	0.05015383	0.03662622	0.04765639	0.03985218	0.04108791	0.04855232	0.04277299	0.05029225	0.04891078	0.0461515	0.04391473	0.04422548	0.03873564	0.0488085	0.03709179	0.0471674	0.07192707	0.07182968	0.06362049	0.1270619	0.04422	0.06715286	0.08347566	0.07688417	0.07448154	0.06992982	0.07222851	0.09480129	0.10437497	0.07659569	0.07561852	0.06974688	0.08468855	0.07546833	0.08384272	0.10291558	0.12249321	0.09146027	0.08991688	0.09078087	0.08115469	0.09075088	0.07155399	0.08307338	0.08222038	0.11273469	0.093662	0.11123386	0.06987421	0.08620607	0.10953189	0.08389432	0.07787846	0.1042491	0.07514142	0.06981013	0.09197267	0.0790683	0.08246874	0.07611831	0.08067647	0.21277541	0.14754633	0.07573914	0.09490178	0.06655353	0.07791857	0.1420012	0.08025247	0.06933597	0.06277103	0.07561642	0.05417677	0.07356229	0.07828979	0.09974273	0.07407361	0.08589015	0.06650298	0.06041006	0.06401327	0.07671197	0.1230347	0.07346466	0.08050701	0.07041455	0.07122874	0.08960324	0.07373716	0.07422086	0.07584348	0.07957567
beta-aminoisobutyrate	0.0838554	0.0765709	0.0708266	0.0753081	0.0712202	0.05746732	0.0620068	0.06005871	0.078598	0.0605091	0.0614929	0.0878536	0.0657614	0.0790179	0.0743359	0.0758407	0.0778757	0.074113	0.0728807	0.0747212	0.073252	0.0874713	0.0691673	0.0773714	0.0715832	0.0698888	0.0681203	0.0799021	0.0689496	0.0723767	0.0907441	0.0876468	0.0862643	0.1610143	0.0668933	0.3742131	0.10743	0.1131485	0.0843381	0.1150281	0.0964173	0.1166005	0.180551	0.1024293	0.1029467	0.1159338	0.1191669	0.0876125	0.4319705	0.6131139	0.6646444	0.3304845	0.1128438	0.1327503	0.1195694	0.1871481	0.1124825	0.7983648	0.1075811	0.4832406	0.0988301	0.4723169	0.1169708	0.1212755	0.0918409	0.1103657	0.1150497	0.1126493	0.1172931	0.1078813	0.1176677	0.2447585	0.0968586	0.1936242	0.1306055	0.0922865	0.0915838	0.1023308	0.1647157	0.1836877	0.1731404	0.5912561	0.1244708	0.0892073	0.0990297	0.1166474	0.0910491	0.1036303	0.1107122	0.1136017	0.1411887	0.1908343	0.085695	0.0929433	0.0981783	0.0960769	1.799713	0.1161835	0.10298	0.134999	0.1184781	0.660471	0.1293755	0.2905297	0.1142634	0.2728344
beta-Galactose	0.03658298	0.0470364	0.023096675	0.02912144	0.03748395	0.02691356	0.03346772	0.02005207	0.03355072	0.02182931	0.04386761	0.0419942	0.04826068	0.03110125	0.021871273	0.05350097	0.03624566	0.02944489	0.03605394	0.02162797	0.03637991	0.03078446	0.04392748	0.03503013	0.02444081	0.03223685	0.0243168	0.03811538	0.04073415	0.03488726	0.04334894	0.03737821	0.04040459	0.0289445	0.0309444	0.02671161	0.03840606	0.0400303	0.02422203	0.03413485	0.04214893	0.06331669	0.02728358	0.03734664	0.03742711	0.04060451	0.03053517	0.04388303	0.04299147	0.03952679	0.0368214	0.03593039	0.03761223	0.03802592	0.04440494	0.0438069	0.04280194	0.05199139	0.03998849	0.03965192	0.0425175	0.03945307	0.05449355	0.05538609	0.03928697	0.08301347	0.03608487	0.06250543	0.03005127	0.03450285	0.03509317	0.11160247	0.04379968	0.04201199	0.04363302	0.05660704	0.01608658	0.03276809	0.04262448	0.03925716	0.04456911	0.03961565	0.04476691	0.04697186	0.04088491	0.06101025	0.02698538	0.03015974	0.02780261	0.0401668	0.05651463	0.04901216	0.06666497	0.03298004	0.04642985	0.05214333	0.04094326	0.02216458	0.0744432	0.02885601	0.03715409	0.05476631	0.05015127	0.05588721	0.03519712	0.04518726
beta-Glucose	0.69392885	1.35572455	1.75576314	1.64188736	1.67485689	1.25508178	1.45881408	1.45823861	1.60305535	1.57212875	1.06695163	2.01283835	1.19792915	1.50671534	2.45087936	1.42651785	1.88110813	1.58612079	1.50956278	1.95396732	1.49202811	2.06723361	1.46409224	1.05362806	1.65467824	1.49921092	1.95587865	1.72760291	1.4016949	1.48487873	1.5625608	1.3240669	1.2911824	1.3706376	1.80418653	1.3833834	0.98572715	0.80260237	1.215620702	0.89645464	0.8537345	1.06689481	0.63108471	0.79402036	0.69027739	0.9943755	1.14582327	0.56754137	0.94202075	1.2214671	0.99592838	1.05695177	0.8418267	0.795594663	0.91582632	0.98043495	0.7988403	0.867413346	0.9023207	0.88515239	0.87689472	0.88070161	1.1506341	0.94883441	0.685952555	0.99773935	1.0747981	0.69099544	0.90312564	0.75972982	1.3570808	1.22703883	0.77957212	0.81653079	0.94782914	1.32495956	1.14241927	0.78457954	0.85146933	1.2855327	1.1022498	0.83484622	0.742311997	1.0862076	1.1463835	1.085388171	0.81872431	1.2866192	0.92223874	0.87340096	0.99325364	1.19549883	1.4415103	0.83505784	0.73376778	0.95838167	0.95908013	0.85287516	1.39363508	1.1723882	1.05934506	0.96407279	1.20394263	1.1732479	0.86074704	0.97885535
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG_ID	PubChem_CID
1-Methylhistidine	C01152	92105
Asparagine	C00152	6267
Citrate	C00158	311
Dihydrothymine	C00906	93556
Histidine	C00135	6274
Isobutyrate	C02632	6590
Lactose	C00243	84571
3-Hydroxybutyrate	C05984	3541112
Phenylalanine	C00079	6140
Sarcosine	C00213	1088
Threonine	C00188	6288
Uridine	C00299	6029
alpha-Ketoisovalerate	C00141	49
beta-Glucose	C00221	64689
Glutamate	C00025	33032
Glycerol	C00116	753
Isoleucine	C00407	6306
myo-Inositol	C00137	892
Lysine	C00047	5962
Pyruvate	C00022	1060
alpha-Glucose	C00267	79025
beta-Galactose	C00962	439353
Phosphocholine	C00588	8691
Hypoxanthine	C00262	790
Lactate	C00256	61503
Formate	C00058	284
Glycine	C00037	750
Serine	C00065	5951
Tyrosine	C00082	6057
alpha-Aminobutyrate	C02261	439691
Ornithine	C00077	6262
Fumarate	C00122	444972
Valine	C00183	6287
Trimethylamine	C00565	1146
Alanine	C00041	5950
Methionine	C00073	6137
Arginine	C00062	6322
Aspartate	C00049	5960
Glutamine	C00064	5961
Acetate	C00033	175
Acetoacetate	C00164	6971017
Acetoin	C00466	179
Acetone	C00207	180
Butyrate	C00246	104775
Choline	C00114	 305
Creatine	C00300	586
Creatinine	C00791	588
Ethanol	C00469	702
Glycerophosphorylcholine		657272
Leucine	C00123	6106
Lipid	C01356
Low Density Lipoprotein		379980422
Malonate	C00383	9084
Methanol	C00132	887
N-Dimethylglycine	C01026	 673
N-Acetyl-glycoprotein signals
para-Hydroxybenzoate	C00156	54675830
Succinate	C00042	160419
Trimethylamine N-oxide	C01104	1145
Unknown
Very Low Density Lipoprotein		112379005
beta-aminoisobutyrate	C01205	18998026
METABOLITES_END
#END