#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