#METABOLOMICS WORKBENCH bifarin_20210211_114948 DATATRACK_ID:2474 STUDY_ID:ST001706 ANALYSIS_ID:AN002779 PROJECT_ID:000000 VERSION 1 CREATED_ON February 22, 2021, 10:32 am #PROJECT PR:PROJECT_TITLE Machine learning-enabled renal cell carcinoma status prediction using PR:PROJECT_TITLE multi-platform urine-based metabolomics PR:PROJECT_TYPE multi-platform urine-based metabolomics PR:PROJECT_SUMMARY Currently, Renal Cell Carcinoma (RCC) is identified through expensive PR:PROJECT_SUMMARY cross-sectional imaging, frequently followed by renal mass biopsy, which is PR:PROJECT_SUMMARY invasive and subject to sampling errors. Hence, there is a critical need for a PR:PROJECT_SUMMARY non-invasive diagnostic assay. RCC is a disease of altered cellular metabolism PR:PROJECT_SUMMARY with the tumor(s) in close proximity to the urine in the kidney suggesting PR:PROJECT_SUMMARY metabolomic profiling would be an excellent choice for assay development. Here, PR:PROJECT_SUMMARY we applied liquid chromatography-mass spectrometry (LC-MS), nuclear magnetic PR:PROJECT_SUMMARY resonance (NMR), and machine learning (ML) for the discovery of candidate PR:PROJECT_SUMMARY metabolic panels for RCC. The study cohort consists of 82 RCC patients and 174 PR:PROJECT_SUMMARY healthy controls, these were separated into two sub-cohorts: model cohort and PR:PROJECT_SUMMARY the test cohort. Discriminatory metabolic features were selected in the model PR:PROJECT_SUMMARY cohort, using univariate, wrapper, and embedded methods of feature selection. PR:PROJECT_SUMMARY Three ML techniques with different induction biases were used for training and PR:PROJECT_SUMMARY hyperparameter tuning. Final assessment of RCC status prediction was made using PR:PROJECT_SUMMARY the test cohort with the selected biomarkers and the tuned ML algorithms. A PR:PROJECT_SUMMARY seven-metabolite panel consisting of endogenous and exogenous metabolites PR:PROJECT_SUMMARY enabled the prediction of RCC with 88% accuracy, 94% sensitivity, and 85% PR:PROJECT_SUMMARY specificity in the test cohort, with an AUC of 0.98. PR:INSTITUTE University of Georgia PR:DEPARTMENT Biochemistry and Molecular Biology PR:LABORATORY Edison Lab/Fernandez Lab PR:LAST_NAME Bifarin PR:FIRST_NAME Olatomiwa PR:ADDRESS 315 Riverbend Rd, Athens, GA 30602 PR:EMAIL olatomiwa.bifarin25@uga.edu PR:PHONE (706) 542-4401 Lab: 1045 #STUDY ST:STUDY_TITLE Machine learning-enabled renal cell carcinoma status prediction using ST:STUDY_TITLE multi-platform urine-based metabolomics NMR (part-II) ST:STUDY_SUMMARY Currently, Renal Cell Carcinoma (RCC) is identified through expensive ST:STUDY_SUMMARY cross-sectional imaging, frequently followed by renal mass biopsy, which is ST:STUDY_SUMMARY invasive and subject to sampling errors. Hence, there is a critical need for a ST:STUDY_SUMMARY non-invasive diagnostic assay. RCC is a disease of altered cellular metabolism ST:STUDY_SUMMARY with the tumor(s) in close proximity to the urine in the kidney suggesting ST:STUDY_SUMMARY metabolomic profiling would be an excellent choice for assay development. Here, ST:STUDY_SUMMARY we applied liquid chromatography-mass spectrometry (LC-MS), nuclear magnetic ST:STUDY_SUMMARY resonance (NMR), and machine learning (ML) for the discovery of candidate ST:STUDY_SUMMARY metabolic panels for RCC. The study cohort consists of 82 RCC patients and 174 ST:STUDY_SUMMARY healthy controls, these were separated into two sub-cohorts: model cohort and ST:STUDY_SUMMARY the test cohort. Discriminatory metabolic features were selected in the model ST:STUDY_SUMMARY cohort, using univariate, wrapper, and embedded methods of feature selection. ST:STUDY_SUMMARY Three ML techniques with different induction biases were used for training and ST:STUDY_SUMMARY hyperparameter tuning. Final assessment of RCC status prediction was made using ST:STUDY_SUMMARY the test cohort with the selected biomarkers and the tuned ML algorithms. A ST:STUDY_SUMMARY seven-metabolite panel consisting of endogenous and exogenous metabolites ST:STUDY_SUMMARY enabled the prediction of RCC with 88% accuracy, 94% sensitivity, and 85% ST:STUDY_SUMMARY specificity in the test cohort, with an AUC of 0.98. ST:INSTITUTE University of Georgia ST:DEPARTMENT Biochemistry and Molecular Biology ST:LABORATORY Edison Lab/Fernandez Lab ST:LAST_NAME Bifarin ST:FIRST_NAME Olatomiwa ST:ADDRESS 315 Riverbend Rd, Athens, GA 30602 ST:EMAIL olatomiwa.bifarin25@uga.edu ST:PHONE (706) 542-4401 Lab: 1045 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 3 SampleType:Control RAW_FILE_NAME=3; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.2; Smoker=Never; Age=42; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 4 SampleType:RCC RAW_FILE_NAME=4; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=36.4; Smoker=Never; Age=52.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 5 SampleType:Control RAW_FILE_NAME=5; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=19.2; Smoker=Never; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 6 SampleType:Control RAW_FILE_NAME=6; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.4; Smoker=Never; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 7 SampleType:Control RAW_FILE_NAME=7; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27; Smoker=Never; Age=41; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 8 SampleType:RCC RAW_FILE_NAME=8; Sample description=Clear Cell Papillary; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Unk/Missing; BMI=45; Smoker=Former; Age=64.5; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 9 SampleType:RCC RAW_FILE_NAME=9; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29; Smoker=Never; Age=45.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 10 SampleType:Control RAW_FILE_NAME=10; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31.4; Smoker=Former; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 11 SampleType:Control RAW_FILE_NAME=11; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.4; Smoker=Never; Age=40; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 12 SampleType:Control RAW_FILE_NAME=12; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.8; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 13 SampleType:Control RAW_FILE_NAME=13; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.9; Smoker=Never; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 14 SampleType:Control RAW_FILE_NAME=14; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=21.2; Smoker=Never; Age=52; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 15 SampleType:Control RAW_FILE_NAME=15; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.8; Smoker=Never; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 17 SampleType:Control RAW_FILE_NAME=17; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.9; Smoker=Never; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 18 SampleType:Control RAW_FILE_NAME=18; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.8; Smoker=Never; Age=65; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 20 SampleType:Control RAW_FILE_NAME=20; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31.1; Smoker=Never; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 21 SampleType:Control RAW_FILE_NAME=21; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.6; Smoker=Never; Age=54; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 22 SampleType:Control RAW_FILE_NAME=22; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.6; Smoker=Never; Age=52; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 23 SampleType:RCC RAW_FILE_NAME=23; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.4; Smoker=Never; Age=38.1; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 24 SampleType:Control RAW_FILE_NAME=24; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 25 SampleType:Control RAW_FILE_NAME=25; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.5; Smoker=Former; Age=71; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 26 SampleType:RCC RAW_FILE_NAME=26; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Unk/Missing; BMI=30.2; Smoker=Never; Age=31; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 27 SampleType:RCC RAW_FILE_NAME=27; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31; Smoker=Former; Age=76.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 29 SampleType:RCC RAW_FILE_NAME=29; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.4; Smoker=Never; Age=69.5; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 30 SampleType:RCC RAW_FILE_NAME=30; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=42.1; Smoker=Former; Age=68.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 32 SampleType:RCC RAW_FILE_NAME=32; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=38; Smoker=Never; Age=62.1; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 33 SampleType:Control RAW_FILE_NAME=33; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.8; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 34 SampleType:Control RAW_FILE_NAME=34; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=19.8; Smoker=Never; Age=54; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 35 SampleType:Control RAW_FILE_NAME=35; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=23; Smoker=Never; Age=53; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 37 SampleType:Control RAW_FILE_NAME=37; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.9; Smoker=Never; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 38 SampleType:RCC RAW_FILE_NAME=38; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=34.6; Smoker=Never; Age=53.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 39 SampleType:Control RAW_FILE_NAME=39; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.6; Smoker=Never; Age=52; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 40 SampleType:Control RAW_FILE_NAME=40; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=28.6; Smoker=Former; Age=70; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 41 SampleType:Control RAW_FILE_NAME=41; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.6; Smoker=Former; Age=64; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 42 SampleType:RCC RAW_FILE_NAME=42; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.6; Smoker=Former; Age=65.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 45 SampleType:Control RAW_FILE_NAME=45; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.1; Smoker=Never; Age=63; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 46 SampleType:Control RAW_FILE_NAME=46; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.5; Smoker=Former; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 48 SampleType:Control RAW_FILE_NAME=48; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.8; Smoker=Never; Age=52; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 50 SampleType:Control RAW_FILE_NAME=50; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.9; Smoker=Former; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 51 SampleType:Control RAW_FILE_NAME=51; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.1; Smoker=Never; Age=43; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 52 SampleType:Control RAW_FILE_NAME=52; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 53 SampleType:Control RAW_FILE_NAME=53; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=32; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 54 SampleType:Control RAW_FILE_NAME=54; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.2; Smoker=Never; Age=42; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 55 SampleType:Control RAW_FILE_NAME=55; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=36.9; Smoker=Former; Age=58; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 56 SampleType:Control RAW_FILE_NAME=56; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.2; Smoker=Former; Age=83; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 57 SampleType:Control RAW_FILE_NAME=57; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.7; Smoker=Former; Age=72; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 58 SampleType:Control RAW_FILE_NAME=58; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.3; Smoker=Never; Age=51; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 60 SampleType:Control RAW_FILE_NAME=60; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.5; Smoker=Never; Age=74; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 61 SampleType:Control RAW_FILE_NAME=61; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=39.5; Smoker=Never; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 62 SampleType:Control RAW_FILE_NAME=62; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.1; Smoker=Never; Age=63; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 63 SampleType:Control RAW_FILE_NAME=63; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=32.8; Smoker=Former; Age=70; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 64 SampleType:RCC RAW_FILE_NAME=64; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=31.3; Smoker=Former; Age=76.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 65 SampleType:Control RAW_FILE_NAME=65; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=22.2; Smoker=Never; Age=49; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 66 SampleType:Control RAW_FILE_NAME=66; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.8; Smoker=Never; Age=41; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 67 SampleType:Control RAW_FILE_NAME=67; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=22.5; Smoker=Never; Age=39; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 68 SampleType:Control RAW_FILE_NAME=68; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.6; Smoker=Former; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 69 SampleType:Control RAW_FILE_NAME=69; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.9; Smoker=Never; Age=65; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 70 SampleType:RCC RAW_FILE_NAME=70; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31; Smoker=Never; Age=38.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 71 SampleType:RCC RAW_FILE_NAME=71; Sample description=Clear Cell Papillary; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=30.5; Smoker=Never; Age=64.3; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 73 SampleType:RCC RAW_FILE_NAME=73; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=37.3; Smoker=Never; Age=58.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 75 SampleType:RCC RAW_FILE_NAME=75; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=21.7; Smoker=Never; Age=72.4; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 76 SampleType:Control RAW_FILE_NAME=76; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=33; Smoker=Never; Age=66; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 77 SampleType:RCC RAW_FILE_NAME=77; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=32.7; Smoker=Former; Age=82.9; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 78 SampleType:Control RAW_FILE_NAME=78; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.9; Smoker=Never; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 79 SampleType:RCC RAW_FILE_NAME=79; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=28.1; Smoker=Former; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 80 SampleType:Control RAW_FILE_NAME=80; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=21.2; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 82 SampleType:RCC RAW_FILE_NAME=82; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=21.8; Smoker=Never; Age=45.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 83 SampleType:Control RAW_FILE_NAME=83; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.3; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 84 SampleType:RCC RAW_FILE_NAME=84; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31.6; Smoker=Current; Age=61.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 85 SampleType:RCC RAW_FILE_NAME=85; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31; Smoker=Never; Age=74.9; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 86 SampleType:Control RAW_FILE_NAME=86; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.7; Smoker=Never; Age=58; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 88 SampleType:Control RAW_FILE_NAME=88; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=21.1; Smoker=Never; Age=53; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 89 SampleType:RCC RAW_FILE_NAME=89; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=31.4; Smoker=Former; Age=62.3; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 90 SampleType:Control RAW_FILE_NAME=90; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.4; Smoker=Never; Age=64; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 91 SampleType:RCC RAW_FILE_NAME=91; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=30.9; Smoker=Never; Age=61.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 92 SampleType:Control RAW_FILE_NAME=92; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Unk/Missing; BMI=29.3; Smoker=Former; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 93 SampleType:Control RAW_FILE_NAME=93; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27; Smoker=Former; Age=66; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 94 SampleType:RCC RAW_FILE_NAME=94; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.6; Smoker=Never; Age=60.4; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 99 SampleType:Control RAW_FILE_NAME=99; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26; Smoker=Former; Age=54; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 100 SampleType:RCC RAW_FILE_NAME=100; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.7; Smoker=Never; Age=61.9; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 101 SampleType:Control RAW_FILE_NAME=101; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.3; Smoker=Former; Age=83; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 102 SampleType:RCC RAW_FILE_NAME=102; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=21.1; Smoker=Never; Age=47.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 103 SampleType:Control RAW_FILE_NAME=103; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=18.9; Smoker=Former; Age=75; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 104 SampleType:Control RAW_FILE_NAME=104; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=22.2; Smoker=Never; Age=65; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 105 SampleType:RCC RAW_FILE_NAME=105; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Asian; BMI=15.7; Smoker=Never; Age=73; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 106 SampleType:Control RAW_FILE_NAME=106; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=20.4; Smoker=Current; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 108 SampleType:Control RAW_FILE_NAME=108; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Unk/Missing; BMI=23.2; Smoker=Current; Age=39; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 109 SampleType:Control RAW_FILE_NAME=109; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Never; Age=45; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 110 SampleType:RCC RAW_FILE_NAME=110; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.9; Smoker=Never; Age=74.5; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 112 SampleType:Control RAW_FILE_NAME=112; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.3; Smoker=Never; Age=46; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 113 SampleType:Control RAW_FILE_NAME=113; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26; Smoker=Never; Age=54; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 114 SampleType:Control RAW_FILE_NAME=114; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=32; Smoker=Never; Age=49; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 115 SampleType:RCC RAW_FILE_NAME=115; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.3; Smoker=Former; Age=62.5; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 116 SampleType:RCC RAW_FILE_NAME=116; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=32.5; Smoker=Current; Age=35.1; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 117 SampleType:RCC RAW_FILE_NAME=117; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=18.5; Smoker=Never; Age=55.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 118 SampleType:Control RAW_FILE_NAME=118; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29.4; Smoker=Former; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 119 SampleType:RCC RAW_FILE_NAME=119; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Former; Age=69.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 121 SampleType:Control RAW_FILE_NAME=121; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=34.3; Smoker=Never; Age=61; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 123 SampleType:Control RAW_FILE_NAME=123; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29.5; Smoker=Never; Age=53; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 125 SampleType:RCC RAW_FILE_NAME=125; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.7; Smoker=Former; Age=75.5; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 126 SampleType:Control RAW_FILE_NAME=126; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.9; Smoker=Never; Age=44; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 127 SampleType:Control RAW_FILE_NAME=127; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=22.9; Smoker=Never; Age=54; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 128 SampleType:Control RAW_FILE_NAME=128; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30; Smoker=Never; Age=77; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 130 SampleType:Control RAW_FILE_NAME=130; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.6; Smoker=Never; Age=42; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 131 SampleType:RCC RAW_FILE_NAME=131; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=29.4; Smoker=Current; Age=67; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 132 SampleType:Control RAW_FILE_NAME=132; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.7; Smoker=Former; Age=52; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 133 SampleType:Control RAW_FILE_NAME=133; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.6; Smoker=Never; Age=51; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 134 SampleType:Control RAW_FILE_NAME=134; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=17.5; Smoker=Never; Age=77; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 135 SampleType:Control RAW_FILE_NAME=135; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.3; Smoker=Never; Age=59; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 136 SampleType:RCC RAW_FILE_NAME=136; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=26.3; Smoker=Current; Age=60.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 137 SampleType:Control RAW_FILE_NAME=137; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.1; Smoker=Former; Age=47; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 141 SampleType:Control RAW_FILE_NAME=141; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.7; Smoker=Former; Age=54; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 142 SampleType:RCC RAW_FILE_NAME=142; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=18.2; Smoker=Current; Age=67.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 143 SampleType:Control RAW_FILE_NAME=143; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=34.2; Smoker=Never; Age=40; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 145 SampleType:Control RAW_FILE_NAME=145; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.9; Smoker=Former; Age=68; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 149 SampleType:Control RAW_FILE_NAME=149; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.9; Smoker=Never; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 150 SampleType:RCC RAW_FILE_NAME=150; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31; Smoker=Former; Age=72.4; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 151 SampleType:Control RAW_FILE_NAME=151; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.7; Smoker=Never; Age=43; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 152 SampleType:Control RAW_FILE_NAME=152; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28; Smoker=Never; Age=62; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 153 SampleType:RCC RAW_FILE_NAME=153; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.7; Smoker=Never; Age=84.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 154 SampleType:Control RAW_FILE_NAME=154; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.5; Smoker=Never; Age=22; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 155 SampleType:Control RAW_FILE_NAME=155; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=40.4; Smoker=Former; Age=49; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 156 SampleType:RCC RAW_FILE_NAME=156; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23; Smoker=Never; Age=30.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 157 SampleType:Control RAW_FILE_NAME=157; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=32.1; Smoker=Former; Age=44; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 158 SampleType:Control RAW_FILE_NAME=158; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.7; Smoker=Former; Age=49; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 159 SampleType:Control RAW_FILE_NAME=159; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.4; Smoker=Never; Age=62; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 160 SampleType:RCC RAW_FILE_NAME=160; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.2; Smoker=Former; Age=77.4; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 161 SampleType:RCC RAW_FILE_NAME=161; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=32.2; Smoker=Never; Age=44.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 162 SampleType:RCC RAW_FILE_NAME=162; Sample description=Clear Cell Papillary; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=37.1; Smoker=Never; Age=53; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 165 SampleType:Control RAW_FILE_NAME=165; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31.7; Smoker=Never; Age=41; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 166 SampleType:RCC RAW_FILE_NAME=166; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=36.3; Smoker=Never; Age=64.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 167 SampleType:RCC RAW_FILE_NAME=167; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=36.8; Smoker=Former; Age=58; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 168 SampleType:RCC RAW_FILE_NAME=168; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.2; Smoker=Never; Age=52.3; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 169 SampleType:Control RAW_FILE_NAME=169; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Asian; BMI=22.2; Smoker=Never; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 171 SampleType:RCC RAW_FILE_NAME=171; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.2; Smoker=Never; Age=50.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 172 SampleType:Control RAW_FILE_NAME=172; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.5; Smoker=Never; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 173 SampleType:Control RAW_FILE_NAME=173; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.8; Smoker=Never; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 174 SampleType:Control RAW_FILE_NAME=174; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.9; Smoker=Never; Age=82; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 175 SampleType:RCC RAW_FILE_NAME=175; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=29.4; Smoker=Never; Age=66.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 176 SampleType:Control RAW_FILE_NAME=176; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.7; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 180 SampleType:Control RAW_FILE_NAME=180; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=35.4; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 181 SampleType:Control RAW_FILE_NAME=181; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.6; Smoker=Former; Age=49; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 186 SampleType:RCC RAW_FILE_NAME=186; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=17.4; Smoker=Current; Age=56.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 187 SampleType:Control RAW_FILE_NAME=187; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.1; Smoker=Never; Age=53; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 188 SampleType:Control RAW_FILE_NAME=188; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 189 SampleType:Control RAW_FILE_NAME=189; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.9; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 190 SampleType:Control RAW_FILE_NAME=190; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Never; Age=46; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 195 SampleType:Control RAW_FILE_NAME=195; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.6; Smoker=Never; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 196 SampleType:RCC RAW_FILE_NAME=196; Sample description=Chromophobe carcinoma; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=27.4; Smoker=Former; Age=55.4; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 198 SampleType:Control RAW_FILE_NAME=198; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=21.3; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 199 SampleType:Control RAW_FILE_NAME=199; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.1; Smoker=Never; Age=43; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 200 SampleType:Control RAW_FILE_NAME=200; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=46.6; Smoker=Never; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 201 SampleType:RCC RAW_FILE_NAME=201; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=34; Smoker=Former; Age=77.1; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 202 SampleType:Control RAW_FILE_NAME=202; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29; Smoker=Never; Age=59; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 204 SampleType:Control RAW_FILE_NAME=204; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31.2; Smoker=Former; Age=68; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 206 SampleType:Control RAW_FILE_NAME=206; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Unk/Missing; BMI=24.8; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 207 SampleType:Control RAW_FILE_NAME=207; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.9; Smoker=Former; Age=66; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 208 SampleType:Control RAW_FILE_NAME=208; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.9; Smoker=Never; Age=52; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 210 SampleType:RCC RAW_FILE_NAME=210; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=30; Smoker=Never; Age=39.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 211 SampleType:Control RAW_FILE_NAME=211; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.8; Smoker=Never; Age=46; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 212 SampleType:Control RAW_FILE_NAME=212; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.2; Smoker=Never; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 215 SampleType:Control RAW_FILE_NAME=215; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=25.2; Smoker=Former; Age=71; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 216 SampleType:Control RAW_FILE_NAME=216; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31.4; Smoker=Never; Age=58; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 217 SampleType:RCC RAW_FILE_NAME=217; Sample description=Chromophobe carcinoma; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30; Smoker=Never; Age=80.1; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 218 SampleType:RCC RAW_FILE_NAME=218; Sample description=Chromophobe carcinoma; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=34.2; Smoker=Never; Age=64; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 219 SampleType:Control RAW_FILE_NAME=219; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=20; Smoker=Never; Age=63; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 220 SampleType:Control RAW_FILE_NAME=220; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=34.9; Smoker=Never; Age=66; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 221 SampleType:RCC RAW_FILE_NAME=221; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=American-Indian/Alaskan-Native; BMI=25; Smoker=Never; Age=46.2; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 222 SampleType:Control RAW_FILE_NAME=222; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.6; Smoker=Never; Age=42; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 223 SampleType:RCC RAW_FILE_NAME=223; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=31; Smoker=Never; Age=55.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 225 SampleType:Control RAW_FILE_NAME=225; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=20.7; Smoker=Former; Age=43; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 227 SampleType:RCC RAW_FILE_NAME=227; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=23.6; Smoker=Current; Age=60.3; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 228 SampleType:Control RAW_FILE_NAME=228; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=27.7; Smoker=Never; Age=45; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 230 SampleType:RCC RAW_FILE_NAME=230; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=32.2; Smoker=Former; Age=55.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 231 SampleType:Control RAW_FILE_NAME=231; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Unk/Missing; BMI=27.8; Smoker=Never; Age=64; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 232 SampleType:RCC RAW_FILE_NAME=232; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=35.2; Smoker=Never; Age=60.5; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 233 SampleType:RCC RAW_FILE_NAME=233; Sample description=Chromophobe carcinoma; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=29.7; Smoker=Never; Age=36.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 236 SampleType:RCC RAW_FILE_NAME=236; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Former; Age=81.1; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 238 SampleType:Control RAW_FILE_NAME=238; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=26.1; Smoker=Never; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 240 SampleType:Control RAW_FILE_NAME=240; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.1; Smoker=Current; Age=63; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 243 SampleType:Control RAW_FILE_NAME=243; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=34.7; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 244 SampleType:RCC RAW_FILE_NAME=244; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=26.7; Smoker=Former; Age=55.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 245 SampleType:RCC RAW_FILE_NAME=245; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31.7; Smoker=Former; Age=68.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 246 SampleType:Control RAW_FILE_NAME=246; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=20.4; Smoker=Never; Age=36; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 248 SampleType:Control RAW_FILE_NAME=248; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.6; Smoker=Never; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 251 SampleType:Control RAW_FILE_NAME=251; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=32.1; Smoker=Never; Age=54; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 252 SampleType:Control RAW_FILE_NAME=252; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.1; Smoker=Former; Age=65; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 253 SampleType:RCC RAW_FILE_NAME=253; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=35.4; Smoker=Never; Age=60.9; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 254 SampleType:Control RAW_FILE_NAME=254; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.7; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 255 SampleType:Control RAW_FILE_NAME=255; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Unk/Missing; BMI=21.7; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 257 SampleType:Control RAW_FILE_NAME=257; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26.6; Smoker=Former; Age=59; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 258 SampleType:RCC RAW_FILE_NAME=258; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.5; Smoker=Never; Age=67; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 259 SampleType:Control RAW_FILE_NAME=259; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.1; Smoker=Former; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 260 SampleType:Control RAW_FILE_NAME=260; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.7; Smoker=Never; Age=66; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 261 SampleType:Control RAW_FILE_NAME=261; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=22.4; Smoker=Former; Age=46; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 262 SampleType:RCC RAW_FILE_NAME=262; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31; Smoker=Never; Age=71.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 263 SampleType:RCC RAW_FILE_NAME=263; Sample description=Chromophobe carcinoma; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=24.9; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 264 SampleType:Control RAW_FILE_NAME=264; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Unk/Missing; BMI=23.4; Smoker=Never; Age=26; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 265 SampleType:Control RAW_FILE_NAME=265; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.9; Smoker=Never; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 266 SampleType:Control RAW_FILE_NAME=266; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.9; Smoker=Former; Age=55; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 267 SampleType:Control RAW_FILE_NAME=267; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.2; Smoker=Never; Age=46; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 268 SampleType:Control RAW_FILE_NAME=268; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.9; Smoker=Never; Age=47; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 271 SampleType:RCC RAW_FILE_NAME=271; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=24.4; Smoker=Never; Age=67.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 272 SampleType:RCC RAW_FILE_NAME=272; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.9; Smoker=Never; Age=59.4; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 273 SampleType:Control RAW_FILE_NAME=273; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Former; Age=79; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 275 SampleType:RCC RAW_FILE_NAME=275; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=30.7; Smoker=Never; Age=59.8; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 276 SampleType:Control RAW_FILE_NAME=276; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=20.5; Smoker=Never; Age=45; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 277 SampleType:RCC RAW_FILE_NAME=277; Sample description=Papillary RCC; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=24.7; Smoker=Former; Age=83.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 279 SampleType:Control RAW_FILE_NAME=279; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=22.7; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 280 SampleType:Control RAW_FILE_NAME=280; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 281 SampleType:Control RAW_FILE_NAME=281; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.5; Smoker=Never; Age=47; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 282 SampleType:RCC RAW_FILE_NAME=282; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=38.4; Smoker=Former; Age=55.1; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 283 SampleType:Control RAW_FILE_NAME=283; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.3; Smoker=Never; Age=63; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 284 SampleType:RCC RAW_FILE_NAME=284; Sample description=Clear Cell Papillary; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=21.7; Smoker=Never; Age=66.3; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 286 SampleType:RCC RAW_FILE_NAME=286; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=41; Smoker=Former; Age=72.9; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 291 SampleType:Control RAW_FILE_NAME=291; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.4; Smoker=Never; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 292 SampleType:Control RAW_FILE_NAME=292; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.6; Smoker=Never; Age=38; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 293 SampleType:RCC RAW_FILE_NAME=293; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=27.8; Smoker=Never; Age=59; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 294 SampleType:Control RAW_FILE_NAME=294; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=34.5; Smoker=Former; Age=44; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 296 SampleType:Control RAW_FILE_NAME=296; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=25.9; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 299 SampleType:Control RAW_FILE_NAME=299; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.3; Smoker=Never; Age=40; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 300 SampleType:Control RAW_FILE_NAME=300; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=33; Smoker=Never; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 301 SampleType:Control RAW_FILE_NAME=301; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.4; Smoker=Never; Age=85; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 303 SampleType:RCC RAW_FILE_NAME=303; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=38.5; Smoker=Never; Age=58.3; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 304 SampleType:Control RAW_FILE_NAME=304; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=26.8; Smoker=Never; Age=56; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 306 SampleType:Control RAW_FILE_NAME=306; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=20.1; Smoker=Never; Age=50; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 308 SampleType:RCC RAW_FILE_NAME=308; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29.5; Smoker=Never; Age=42.5; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 309 SampleType:Control RAW_FILE_NAME=309; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=33.1; Smoker=Never; Age=46; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 310 SampleType:Control RAW_FILE_NAME=310; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25.2; Smoker=Never; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 313 SampleType:Control RAW_FILE_NAME=313; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=32.7; Smoker=Never; Age=59; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 314 SampleType:Control RAW_FILE_NAME=314; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.3; Smoker=Never; Age=64; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 315 SampleType:Control RAW_FILE_NAME=315; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=25; Smoker=Never; Age=45; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 316 SampleType:RCC RAW_FILE_NAME=316; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.6; Smoker=Never; Age=64.9; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 317 SampleType:RCC RAW_FILE_NAME=317; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=Black/AA; BMI=28.5; Smoker=Never; Age=32.6; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 318 SampleType:Control RAW_FILE_NAME=318; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28; Smoker=Never; Age=51; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 320 SampleType:Control RAW_FILE_NAME=320; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=26; Smoker=Never; Age=45; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 322 SampleType:Control RAW_FILE_NAME=322; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=24.6; Smoker=Never; Age=64; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 323 SampleType:Control RAW_FILE_NAME=323; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.5; Smoker=Never; Age=53; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 324 SampleType:Control RAW_FILE_NAME=324; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=36.2; Smoker=Current; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 325 SampleType:Control RAW_FILE_NAME=325; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=25.3; Smoker=Never; Age=43; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 326 SampleType:RCC RAW_FILE_NAME=326; Sample description=Pure Clear Cell Cancer; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=31; Smoker=Never; Age=76.4; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 329 SampleType:Control RAW_FILE_NAME=329; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=30.9; Smoker=Never; Age=52; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 330 SampleType:Control RAW_FILE_NAME=330; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=38.2; Smoker=Never; Age=53; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 331 SampleType:RCC RAW_FILE_NAME=331; Sample description=Sarcomatoid; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Mixed; BMI=24.9; Smoker=Never; Age=43.3; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 332 SampleType:RCC RAW_FILE_NAME=332; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=29; Smoker=Former; Age=76.7; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 333 SampleType:Control RAW_FILE_NAME=333; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=23.3; Smoker=Never; Age=57; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 335 SampleType:Control RAW_FILE_NAME=335; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=21.9; Smoker=Current; Age=59; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 336 SampleType:Control RAW_FILE_NAME=336; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=37.1; Smoker=Former; Age=38; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 337 SampleType:Control RAW_FILE_NAME=337; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=20.9; Smoker=Never; Age=48; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 340 SampleType:Control RAW_FILE_NAME=340; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Female; Race=White; BMI=23.1; Smoker=Never; Age=38; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 341 SampleType:RCC RAW_FILE_NAME=341; Sample description=Cancer (Other); NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=-; Race=-; BMI=21.5; Smoker=Never; Age=80; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 343 SampleType:Control RAW_FILE_NAME=343; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=28.7; Smoker=Never; Age=64; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 344 SampleType:Control RAW_FILE_NAME=344; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=Black/AA; BMI=32.2; Smoker=Former; Age=41; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 346 SampleType:Control RAW_FILE_NAME=346; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.5; Smoker=Never; Age=60; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 347 SampleType:Control RAW_FILE_NAME=347; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=31.3; Smoker=Never; Age=59; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 348 SampleType:Control RAW_FILE_NAME=348; Sample description=Control; NMR experiement=1D 1H NOESY; Acquisition setting ID number=Acquistion-1; Gender=Male; Race=White; BMI=29.1; Smoker=Never; Age=58; Note=Not applicable SUBJECT_SAMPLE_FACTORS - 1000 SampleType:- RAW_FILE_NAME=1000; Sample description=-; NMR experiement=HSQC; Acquisition setting ID number=Acquistion-2; Gender=-; Race=-; BMI=-; Smoker=-; Age=-; Note=Derives its content from all samples in the study. SUBJECT_SAMPLE_FACTORS - 2000 SampleType:- RAW_FILE_NAME=2000; Sample description=-; NMR experiement=HSQC-TOCSY; Acquisition setting ID number=Acquistion-3; Gender=-; Race=-; BMI=-; Smoker=-; Age=-; Note=Derives its content from all samples in the study. #COLLECTION CO:COLLECTION_SUMMARY Urine samples were collected at the Emory University Hospital CO:COLLECTION_PROTOCOL_FILENAME 2_Collection_protocol_RCC_FEB2021.docx CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY There were no treatments in the study, urine samples of healthy subjects and TR:TREATMENT_SUMMARY renal cell carcinoma patients were collected. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Urine’s samples were prepared for both NMR and MS experiments SP:SAMPLEPREP_PROTOCOL_FILENAME 3_Sample_preparation_protocol_RCC_FEB2021.docx SP:PROCESSING_STORAGE_CONDITIONS -80℃ #ANALYSIS AN:LABORATORY_NAME Edison Lab #NMR NM:INSTRUMENT_NAME Bruker Avance lll NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:NMR_COMMENTS Analysis protocol is in 4_Analysis protocol_RCC_FEB2021 (section on NMR); NM:NMR_COMMENTS detailed acquisition and processing parameters are in NM:NMR_COMMENTS 5_NMRAcquisition_RCC_FEB2021. NM:SPECTROMETER_FREQUENCY 600 MHz #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Area Under the Curve NMR_METABOLITE_DATA_START Samples 22 40 141 189 45 281 344 190 215 346 329 198 279 280 330 309 132 228 39 41 58 240 158 13 324 169 260 92 165 202 25 63 51 283 50 78 56 343 60 195 106 222 7 157 225 337 325 180 199 104 3 259 114 66 155 20 268 320 231 248 5 69 99 265 267 273 300 55 314 62 176 322 90 207 57 127 315 133 137 219 174 340 52 151 299 14 93 252 15 143 33 172 301 154 181 46 254 318 21 54 123 68 173 145 266 86 188 211 83 159 101 108 336 35 304 103 88 61 276 24 257 306 76 118 251 243 261 135 335 34 112 313 296 200 6 294 310 323 204 128 134 291 187 348 149 238 333 65 11 216 126 109 208 12 220 121 48 10 206 347 53 113 292 18 255 80 67 246 212 152 130 264 37 17 23 316 218 153 230 293 161 171 110 160 221 253 82 116 263 73 286 27 282 4 258 272 244 245 142 29 26 79 162 223 201 217 115 42 303 175 308 196 77 150 166 105 156 8 30 271 232 277 125 331 102 326 100 117 131 186 64 284 71 167 317 136 168 332 94 32 75 85 262 233 119 236 9 341 84 227 210 91 275 70 38 89 1000 2000 Factors SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:Control SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:RCC SampleType:- SampleType:- Unknown 1 (0.15ppm) 0.0017024 0.010526 0.0020494 0.002366 0.0016083 0.0025498 0.0013312 0.0013612 0.0027947 0.00071802 0.0014137 0.0016919 0.0012569 0.0018514 0.0014491 0.0010315 0.0013121 0.0024791 0.0011447 0.0013979 0.0010317 0.0033573 0.0012203 0.0031929 0.0019257 0.0023529 0.0019605 0.0023461 0.0012699 0.0015134 0.002872 0.0010744 0.0014952 0.0023004 0.001543 0.0014237 0.0018369 0.0011707 0.0014598 0.0014941 0.0021325 0.0012208 0.0026237 0.0014882 0.00095807 0.0013269 0.0033786 0.0022252 0.0010084 0.0017305 0.0017123 0.0025449 0.0022001 0.0016722 0.0016876 0.0016837 0.0013064 0.0013953 0.0019236 0.0017693 0.0028933 0.0016798 0.0012624 0.0019111 0.0016183 0.00164 0.0016149 0.0012443 0.0014094 0.0019099 0.0022017 0.0011309 0.001408 0.00058383 0.0030721 0.0022853 0.00082124 0.0035109 0.0019782 0.0021107 0.0027686 0.0023331 0.0014476 0.0038557 0.0026717 0.0018628 0.0017368 0.0014926 0.0017365 0.0065005 0.0018882 0.0021629 0.0028485 0.001766 0.001286 0.0026438 0.0019359 0.00084604 0.0018698 0.0021 0.0013473 0.0015146 0.0022953 0.0016258 0.0020544 0.0018117 0.0016042 0.0041539 0.0015314 0.0016524 0.0017845 0.0015868 0.0012071 0.002186 0.0019809 0.0020698 0.0020746 0.00073884 0.0018804 0.001445 0.0014944 0.0019144 0.0037334 0.0018566 0.0046811 0.0026615 0.0017059 0.0014167 0.0052573 0.0016835 0.0019648 0.0011557 0.0024038 0.00216 0.0016621 0.0011294 0.0010007 0.0023922 0.0016616 0.0029 0.0024856 0.0020634 0.0018933 0.0020433 0.0021001 0.0010509 0.0016729 0.0012494 0.0024486 0.0011471 0.0019434 0.0011157 0.0020132 0.0020078 0.0011325 0.0018318 0.0026474 0.0030973 0.0018255 0.00091774 0.0019633 0.0021125 0.0019443 0.0020514 0.0013303 0.0030495 0.00069818 0.00412 0.0016525 0.0025951 0.0017011 0.0026751 0.0018645 0.001894 0.002542 0.0019877 0.0013826 0.0014933 0.0042189 0.00080886 0.0038779 0.0034593 0.00088768 0.0031257 0.0018948 0.0025792 0.00088048 0.0021109 0.0019651 0.0017753 0.0015358 0.0012303 0.0017836 0.0021375 0.0031852 0.0032652 0.0035648 0.0013282 0.0023118 0.0035039 0.0030464 0.0026495 0.0030281 0.0031358 0.0018086 0.0017883 0.0023312 0.0015689 0.0024331 0.0023946 0.0017199 0.0023519 0.0031471 0.0023608 0.001095 0.013437 0.0054931 0.0016316 0.0084683 0.0036403 0.0013795 0.0022394 0.0012872 0.0012479 0.0059351 0.0015027 0.0011758 0.0015914 0.0044226 0.0039536 0.0022866 0.0019608 0.0023221 0.0024571 0.0014002 0.0020848 0.0029435 0.00081557 0.0018326 0.0022919 0.0018572 0.000598 0.0010317 0.0013612 0.0013787 0.003684 0.001821 0.0011089 0.0017908 0.0045241 0.0025099 0.0024133 0.0012985 0.0012954 0.0017366 0.0018871 Not applicable Not applicable Unknown 2 (0.36ppm) 0.010074 0.0079698 0.0062779 0.002792 0.0082519 0.0070204 0.0069778 0.0040373 0.0082756 0.010022 0.0040587 0.0060136 0.0098959 0.0037639 0.012658 0.0075914 0.0086992 0.0043062 0.0082381 0.0084384 0.011336 0.0090526 0.0099154 0.015723 0.0041503 0.0087086 0.0034322 0.0078601 0.0020635 0.0073472 0.0064823 0.0066784 0.0090777 0.014929 0.0019441 0.0085643 0.0040547 0.0035212 0.006332 0.0041003 0.01432 0.0065684 0.0044929 0.015911 0.013115 0.0073553 0.0065257 0.011451 0.0090128 0.0079312 0.0096483 0.0082778 0.012426 0.0073473 0.0043123 0.0072238 0.0053672 0.0092246 0.0099958 0.012036 0.0051141 0.0038835 0.0070807 0.0072585 0.011533 0.002554 0.0053266 0.007063 0.003642 0.0042933 0.0081707 0.0047002 0.012427 0.002824 0.0091609 0.0052807 0.0044669 0.0084673 0.014252 0.0091626 0.0097714 0.0086868 0.0067992 0.013616 0.010306 0.0039292 0.0015917 0.0079107 0.0099206 0.015593 0.0078658 0.0037814 0.0049014 0.0033146 0.0061152 0.0085689 0.017931 0.007568 0.0095151 0.0065635 0.005043 0.0085253 0.0077281 0.0079959 0.0075372 0.013661 0.0052608 0.0085451 0.0071708 0.0055923 0.013133 0.0048354 0.010651 0.0082241 0.012344 0.0020042 0.009808 0.011464 0.0037782 0.010507 0.007744 0.0036764 0.0086773 0.008311 0.007962 0.0043797 0.0045352 0.0075058 0.0084827 0.0047325 0.0066097 0.015359 0.016981 0.0076639 0.0047216 0.0058342 0.013185 0.0080534 0.008871 0.0053623 0.0052408 0.0047397 0.0095989 0.003457 0.0056167 0.0015369 0.0059764 0.0027932 0.0085696 0.0034624 0.0046738 0.0057926 0.0069895 0.0073777 0.0093864 0.011053 0.0047771 0.002801 0.0084036 0.0044401 0.008127 0.002783 0.008099 0.0034122 0.0083529 0.0073079 0.0061049 0.012339 0.0080292 0.0067738 0.0080252 0.0049706 0.0089584 0.0043366 0.008217 0.0077135 0.0038921 0.0070457 0.010902 0.014715 0.010565 0.012593 0.0073015 0.0083825 0.010679 0.007995 0.0066744 0.0061235 0.0073233 0.0092448 0.012309 0.005146 0.014554 0.0048803 0.010589 0.012656 0.0050878 0.0079151 0.012025 0.014503 0.010618 0.0135 0.011677 0.012083 0.013891 0.0082632 0.0023956 0.013444 0.0064288 0.0065063 0.010698 0.012582 0.0075879 0.013524 0.010572 0.0096096 0.0019617 0.0091341 0.010517 0.0073493 0.013878 0.010436 0.0096776 0.0092108 0.011892 0.0042791 0.0059245 0.0019999 0.002206 0.0098055 0.0096134 0.0095929 0.01905 0.0073726 0.01099 0.0044112 0.013375 0.005843 0.0087643 0.0095164 0.014195 0.0055471 0.0040544 0.0096469 0.0057539 0.0078247 0.012424 0.00070293 0.0078674 0.019877 0.016385 0.013068 0.0071193 0.017021 0.012952 0.011815 Not applicable Not applicable Bile acid_1 0.0028173 0.002304 0.0056591 0.0050806 0.0038288 0.0034967 0.0067327 0.0033051 0.0048263 0.0015731 0.0037216 0.0035718 0.0030067 0.0035355 0.0073894 0.0053438 0.0077019 0.0013945 0.0051475 0.0035899 0.0049014 0.0047857 0.003558 0.0036847 0.0025999 0.0059607 0.0039344 0.0053088 0.0015387 0.0039642 0.0023908 0.0023358 0.0034021 0.0023618 0.0033387 0.0049984 0.0027767 0.002405 0.0029975 0.0030234 0.0037979 0.0043945 0.0037011 0.0057223 0.0035323 0.0042272 0.0039003 0.0053032 0.0045651 0.0055234 0.0044683 0.0040229 0.0049979 0.0035219 0.0016704 0.0047403 0.0036223 0.0032908 0.0068854 0.0042502 0.0043161 0.0033645 0.0053873 0.0028964 0.0048263 0.0013426 0.0054196 0.0038866 0.004003 0.0032001 0.0058507 0.0040192 0.0034229 0.00086783 0.0027046 0.0034796 0.0040625 0.003861 0.0041474 0.0041374 0.0050174 0.0039065 0.0031851 0.0084337 0.0043932 0.0032852 0.0022879 0.0055481 0.0030198 0.0088477 0.0054763 0.0014568 0.003472 0.0060875 0.0051454 0.0044025 0.004868 0.0047358 0.0064507 0.005022 0.0045236 0.0024738 0.0051983 0.0030683 0.0046281 0.0049416 0.0047186 0.0044111 0.0050494 0.0020604 0.0026724 0.0032192 0.0052549 0.0035251 0.005905 0.0036061 0.004705 0.0023793 0.0037546 0.0049931 0.0044056 0.0037232 0.0052783 0.0036849 0.005049 0.0036801 0.0046716 0.0051009 0.0053534 0.0022964 0.0045163 0.0026603 0.0042228 0.0048807 0.003204 0.0037428 0.0030208 0.004606 0.0026242 0.0035497 0.0033049 0.004507 0.0044535 0.0030821 0.0051194 0.0032608 0.002575 0.002048 0.0044214 0.0042125 0.0030614 0.0030899 0.002777 0.0033524 0.0039105 0.0032956 0.0026504 0.0040159 0.006835 0.0033325 0.0026654 0.0029773 0.0027994 0.0021176 0.004072 0.0029478 0.0052343 0.0040445 0.0018426 0.0059671 0.0047309 0.0024448 0.0020139 0.0032293 0.0049572 0.0045253 0.0050189 0.0032136 0.0060975 0.0107 0.004796 0.010502 0.0024698 0.0054633 0.0066525 0.0075657 0.0027274 0.004196 0.0033584 0.0051527 0.004414 0.0023968 0.0064335 0.010376 0.0044074 0.0074674 0.0035604 0.0036418 0.007706 0.0060516 0.008483 0.0052428 0.0056501 0.0058819 0.0044853 0.0035881 0.0071645 0.0039292 0.0039195 0.0041188 0.0044759 0.0054628 0.0020078 0.0089426 0.0041668 0.0055091 0.00093769 0.0031642 0.0086908 0.00353 0.0022885 0.0046703 0.003588 0.0044677 0.0043727 0.0020557 0.0057867 0.0013195 0.00054114 0.0052192 0.0029408 0.002779 0.0053567 0.0043021 0.0070383 0.0031359 0.006243 0.0023201 0.0061987 0.0053474 0.007634 0.0036213 0.0041579 0.0066479 0.0008139 0.0082623 0.0079256 0.0010814 0.0077232 0.0067337 0.0046126 0.0061415 0.0034156 0.0088571 0.0047619 0.0047056 Not applicable Not applicable Bile acid_2 0.0019775 0.0025965 0.0045386 0.0046495 0.0043465 0.0027173 0.0044311 0.0040175 0.0043794 0.00085777 0.0035679 0.0022847 0.0026794 0.0022572 0.0036222 0.0040051 0.0042545 0.0028534 0.0047724 0.0043772 0.0051778 0.0044655 0.0035464 0.0040664 0.0026042 0.0053591 0.0036782 0.004203 0.0017185 0.00294 0.0020427 0.0014034 0.002577 0.0025799 0.0035832 0.00418 0.002989 0.0018106 0.0029875 0.0025437 0.0025681 0.0032167 0.0032962 0.0047285 0.0036257 0.003878 0.0034056 0.0039852 0.0039382 0.0048272 0.0038577 0.003318 0.004809 0.0037428 0.0016808 0.0040104 0.0043456 0.0026227 0.005625 0.0049366 0.0037237 0.0028566 0.0042165 0.0026955 0.0060315 0.0020378 0.0040627 0.0053463 0.0034518 0.0039178 0.0046459 0.0027378 0.0037604 0.0010359 0.0030314 0.0025154 0.0033683 0.0039777 0.0040297 0.0035767 0.004907 0.0026242 0.002956 0.0059501 0.0049779 0.0025538 0.00264 0.0046952 0.0029674 0.0082986 0.0046329 0.00054613 0.0027128 0.0042108 0.0064527 0.0036616 0.0036645 0.0033288 0.0057335 0.0043932 0.0043722 0.0013926 0.0049834 0.0021621 0.0043067 0.0053928 0.0074618 0.0036661 0.0044571 0.0016633 0.003964 0.0032569 0.0057202 0.00229 0.005029 0.0049626 0.0032748 0.0031719 0.0032688 0.0045878 0.0028656 0.0033849 0.0026828 0.0031546 0.0046791 0.0029826 0.0044614 0.005039 0.0044243 0.0026274 0.0034327 0.002299 0.0032754 0.0051805 0.0022274 0.0029837 0.0033157 0.0040742 0.0032107 0.0033594 0.0034416 0.0032962 0.003913 0.0041896 0.0030103 0.0020873 0.002893 0.0019605 0.0038349 0.0036258 0.0025331 0.0032216 0.0030156 0.0032538 0.0036207 0.0041547 0.0031542 0.0029494 0.0045262 0.0036483 0.0037696 0.0028231 0.0031083 0.0021976 0.0042256 0.0031728 0.0027757 0.0040435 0.0019326 0.0051387 0.0037944 0.0019021 0.0019562 0.0034716 0.0033206 0.0035043 0.0032506 0.0024119 0.00437 0.0093864 0.004232 0.0091036 0.0018842 0.004145 0.0049698 0.0054265 0.0020264 0.0025643 0.00344 0.0042829 0.0034333 0.0021752 0.0053582 0.0069476 0.0038514 0.0055135 0.0027967 0.0025607 0.0066724 0.0037733 0.0085654 0.0025757 0.0045387 0.0048593 0.00448 0.0030673 0.0056399 0.0031077 0.0035184 0.0038577 0.0032187 0.0041776 0.0024191 0.0081177 0.0035144 0.0049026 0.00084172 0.003373 0.0073975 0.0028968 0.0017695 0.0042447 0.0032869 0.0030021 0.0028374 0.0018627 0.0040673 0.0012603 0.001186 0.0056049 0.0021131 0.0024691 0.004414 0.0036223 0.0033506 0.003209 0.0045501 0.0013547 0.0066829 0.0051147 0.0054467 0.0031347 0.0027864 0.0032914 0.0012067 0.0059342 0.0058393 0.0010267 0.0059412 0.0053139 0.0040435 0.0044672 0.0040423 0.0052854 0.0034012 0.0039115 Not applicable Not applicable 3-hydroxyisovaleric acid 0.15607 0.076814 0.11127 0.13478 0.11963 0.078907 0.21352 0.096787 0.070548 0.090344 0.080166 0.10149 0.08437 0.10652 0.14538 0.090235 0.13062 0.10176 0.093584 0.1227 0.095474 0.050301 0.12261 0.11033 0.073303 0.11911 0.10663 0.12444 0.099406 0.084785 0.084511 0.12353 0.089878 0.11538 0.098363 0.10996 0.10908 0.069248 0.1092 0.09507 0.083068 0.085836 0.10152 0.10927 0.10228 0.099577 0.070336 0.094306 0.085879 0.081613 0.08114 0.050649 0.086016 0.060042 0.076452 0.097054 0.096493 0.099517 0.10846 0.10511 0.097917 0.14652 0.14359 0.087504 0.12536 0.071337 0.12437 0.1057 0.095461 0.082434 0.087178 0.086027 0.082559 0.082441 0.10745 0.088204 0.14659 0.073733 0.1164 0.092172 0.073543 0.1089 0.077109 0.11744 0.12173 0.051791 0.11335 0.090061 0.089146 0.12469 0.11125 0.10265 0.076748 0.093801 0.089639 0.1121 0.12798 0.091657 0.11689 0.14072 0.10676 0.11634 0.11565 0.10053 0.087543 0.12541 0.09917 0.11887 0.12541 0.081745 0.085829 0.053365 0.11391 0.10583 0.12742 0.10682 0.10647 0.13902 0.116 0.10323 0.08355 0.17321 0.083657 0.15301 0.085558 0.12184 0.086788 0.076186 0.090001 0.11209 0.087448 0.069733 0.1025 0.077452 0.091223 0.11751 0.10736 0.09477 0.07263 0.075668 0.050992 0.14381 0.093 0.073417 0.13348 0.083897 0.12324 0.11561 0.087917 0.071196 0.10013 0.12583 0.12112 0.082436 0.11874 0.078538 0.10045 0.10854 0.10878 0.11812 0.078505 0.11104 0.10277 0.15595 0.11577 0.067028 0.091829 0.093718 0.094245 0.087826 0.065031 0.098746 0.10917 0.060266 0.094941 0.1097 0.1218 0.092155 0.042606 0.18367 0.10029 0.11615 0.07202 0.071651 0.14343 0.15494 0.099486 0.13194 0.073872 0.092566 0.11842 0.081811 0.10191 0.064501 0.085215 0.07008 0.089459 0.10558 0.10085 0.10112 0.089825 0.094242 0.10748 0.10739 0.071582 0.07694 0.11881 0.067561 0.034548 0.081046 0.1011 0.19319 0.13742 0.073585 0.063142 0.11328 0.10241 0.11906 0.090477 0.049755 0.076555 0.085486 0.062085 0.23754 0.11021 0.068311 0.099758 0.085727 0.18865 0.10033 0.094222 0.11811 0.10249 0.089894 0.22433 0.13424 0.15507 0.12543 0.081576 0.10328 0.095841 0.083224 0.086179 0.14 0.079126 0.089554 0.11298 0.055142 0.097715 0.13721 0.17617 0.064484 0.096355 0.24718 0.11433 0.097829 Not applicable Not applicable Lactate 0.21522 0.19015 0.33538 0.24589 0.16635 0.16208 0.47195 0.18844 0.15347 0.24535 0.15805 0.20975 0.18303 0.24113 0.26244 0.21532 0.21974 0.2573 0.23264 0.2006 0.27305 0.10247 0.21562 0.18346 0.14945 0.215 0.29867 0.17106 0.17664 0.1493 0.17976 0.22665 0.17111 0.21898 0.22516 0.19639 0.22338 0.13174 0.18864 0.21808 0.16745 0.15197 0.17155 0.21375 0.17018 0.20873 0.17061 0.23908 0.15537 0.18085 0.14363 0.10763 0.21009 0.11716 0.17673 0.17786 0.32943 0.20414 0.18147 0.1775 0.18802 0.33869 0.22599 0.16641 0.21169 0.18972 0.19171 0.19619 0.21494 0.15834 0.21362 0.18367 0.13473 0.2231 0.1994 0.19588 0.50911 0.14151 0.23943 0.2134 0.1846 0.20024 0.19056 0.28254 0.20548 0.13431 0.22927 0.19779 0.20266 0.19727 0.25664 0.32782 0.15479 0.21085 0.20031 0.17659 0.20641 0.28338 0.21348 0.20196 0.17917 0.22133 0.3101 0.22294 0.17723 0.25619 0.22048 0.37227 0.22635 0.35598 0.18164 0.17234 0.21389 0.20303 0.28483 0.19819 0.51126 0.23727 0.20209 0.28496 0.17458 0.21018 0.20631 0.26759 0.16988 0.2131 0.18749 0.14657 0.19953 0.35787 0.15349 0.17644 0.2468 0.19622 0.21726 0.21879 0.18758 0.1538 0.25785 0.25798 0.088132 0.25338 0.16521 0.15655 0.32019 0.15176 0.18507 0.20185 0.15995 0.18876 0.16707 0.33023 0.18021 0.14611 0.27191 0.32444 0.1621 0.15723 0.23679 0.17492 0.17426 0.22651 0.15597 0.20666 0.1686 0.12266 0.18841 0.20001 0.22397 0.19081 0.29562 0.19578 0.16004 0.22446 0.21788 0.23528 0.2582 0.17311 0.16389 0.2474 0.23191 0.48204 0.17698 0.17408 0.22779 0.29877 0.22755 0.4337 0.2014 0.31043 0.22527 0.27222 0.25995 0.23172 0.33845 0.25113 0.19215 0.2702 0.2146 0.23798 0.20374 0.21826 0.22148 0.23232 0.23207 0.18523 0.1894 0.19192 0.088503 0.1861 0.28067 0.29496 0.21411 1.5509 0.17029 0.27988 0.37145 0.26273 0.24352 0.12186 0.22153 0.39201 0.1887 0.31378 0.26248 0.14801 0.41192 0.18459 0.28672 0.26078 0.20974 0.17437 0.17703 0.2883 0.37602 0.29407 0.24313 0.19536 0.20105 0.21577 0.20704 0.19619 0.15978 0.21703 0.36085 0.23176 0.22649 0.13548 0.30553 0.27784 0.21114 0.25006 0.16507 0.27614 0.21955 0.18223 Not applicable Not applicable Unknown 3 (1.85ppm) 0.13089 0.12704 0.095946 0.12378 0.12157 0.18121 0.11157 0.13875 0.15942 0.11178 0.11713 0.1271 0.11734 0.13198 0.14798 0.12736 0.13533 0.19327 0.13748 0.12121 0.11884 0.11855 0.12877 0.13431 0.13293 0.13961 0.12726 0.12425 0.14486 0.14514 0.13728 0.15978 0.17854 0.10295 0.13253 0.11406 0.12492 0.1299 0.14067 0.14674 0.13861 0.14234 0.14087 0.12748 0.13016 0.14121 0.17413 0.12749 0.13402 0.13272 0.12591 0.1319 0.14547 0.1339 0.14983 0.11971 0.15118 0.13395 0.10833 0.11905 0.11883 0.13067 0.13105 0.13629 0.13253 0.11957 0.12125 0.12633 0.12294 0.1508 0.13166 0.14185 0.11093 0.12102 0.12274 0.12045 0.13938 0.21839 0.13436 0.14389 0.11079 0.14055 0.14201 0.11203 0.12489 0.13031 0.12159 0.11622 0.1099 0.1362 0.12985 0.21455 0.096503 0.12778 0.12487 0.12026 0.12767 0.1281 0.12024 0.11786 0.1347 0.12248 0.12505 0.12095 0.12718 0.12996 0.12739 0.11073 0.10187 0.10816 0.11872 0.14631 0.12456 0.13446 0.11982 0.14332 0.14378 0.21107 0.13454 0.18778 0.12292 0.11948 0.15256 0.17047 0.17914 0.1258 0.15241 0.12934 0.1727 0.17374 0.14008 0.10921 0.11551 0.12445 0.15563 0.14353 0.13101 0.15297 0.13651 0.12377 0.12867 0.12348 0.13116 0.14297 0.12335 0.13695 0.1488 0.14011 0.12598 0.14907 0.13077 0.27028 0.11611 0.14403 0.12286 0.12275 0.13531 0.1542 0.13071 0.12583 0.12718 0.16844 0.13858 0.12287 0.11354 0.128 0.14046 0.16045 0.14259 0.17062 0.126 0.13558 0.18397 0.1341 0.12922 0.12792 0.13184 0.10936 0.11254 0.12789 0.12441 0.10505 2.4695 0.34012 0.10526 0.11496 0.38785 0.12483 0.10748 0.17507 0.12603 0.12995 0.11497 0.11765 0.10285 0.13305 0.10546 0.11466 0.11368 0.12101 0.11907 0.11763 0.13113 0.12211 0.1013 0.14307 0.13829 0.15846 0.095045 0.10467 0.11586 0.10249 0.1282 0.10697 0.10828 0.11935 0.15228 0.10587 0.10833 0.10917 0.24284 0.11563 0.12124 0.11374 0.12586 0.11753 0.1521 0.14059 0.15958 0.12433 0.12634 0.19777 0.12544 0.1155 0.14463 0.12761 0.1015 0.24848 0.12405 0.09004 0.10911 0.18097 0.15524 0.097486 0.12907 0.11547 0.28597 0.19996 0.14266 0.099469 0.11768 0.11091 0.12541 0.1094 0.11067 0.13716 Not applicable Not applicable Acetate 0.12748 0.11938 0.072692 0.16331 0.11316 0.10249 0.13051 0.11007 0.12123 0.12138 0.1208 0.13595 0.13146 0.11739 0.12322 0.14062 0.11082 0.13792 0.13217 0.10078 0.12527 0.077171 0.12483 0.10607 0.11332 0.12059 0.12624 0.12096 0.12185 0.10679 0.11486 0.12831 0.12722 0.14263 0.13703 0.11314 0.14614 0.12844 0.10475 0.15551 0.12019 0.12125 0.10723 0.11274 0.12209 0.15497 0.11953 0.12429 0.13048 0.12065 0.12119 0.082691 0.10264 0.081945 0.13996 0.098636 0.11162 0.13105 0.10271 0.15399 0.12937 0.17522 0.15006 0.10923 0.2126 0.14396 0.10212 0.11545 0.11172 0.10843 0.10738 0.11716 0.089566 0.11865 0.14903 0.12583 0.13108 0.12522 0.13652 0.15288 0.12316 0.13296 0.11247 0.11034 0.096691 0.11705 0.11822 0.12411 0.12271 0.12667 0.11934 0.13926 0.12169 0.11521 0.10869 0.14193 0.096972 0.11244 0.10033 0.14957 0.10891 0.11878 0.12235 0.10999 0.10924 0.13015 0.1458 0.17503 0.1265 0.10222 0.1721 0.091309 0.12606 0.16189 0.14207 0.097942 0.1012 0.10844 0.11844 0.11076 0.10313 0.12604 0.15986 0.1488 0.11517 0.11728 0.12853 0.12802 0.14436 0.13369 0.10319 0.10594 0.13101 0.12034 0.10034 0.11548 0.13658 0.11783 0.15297 0.47622 0.080868 0.21807 0.12337 0.12033 0.13037 0.11548 0.13012 0.13132 0.093427 0.14409 0.11439 0.14519 0.10006 0.11311 0.11539 0.10296 0.14226 0.112 0.11964 0.12406 0.11519 0.10822 0.10698 0.11678 0.11377 0.12294 0.13454 0.12423 0.114 0.11637 0.12555 0.094914 0.11292 0.1027 0.095285 0.14985 0.12536 0.10868 0.087659 0.12517 0.19773 0.094137 0.1266 0.15101 0.17232 0.15249 0.11815 0.8999 0.085745 0.10823 0.12662 0.12462 0.10786 0.12599 0.126 0.090296 0.11528 0.14548 0.11239 0.13522 0.097146 0.1146 0.11964 0.14257 0.15821 0.12669 0.16462 0.10836 0.068329 0.11926 0.10052 0.12597 0.13807 0.44605 0.17784 0.13326 0.15502 0.098012 0.10911 0.068197 0.1133 0.18189 0.10675 0.10595 0.12168 0.14734 0.1275 0.33461 0.11926 0.16883 0.18294 0.14411 0.7316 0.15636 0.15519 0.13765 0.15631 0.11841 0.11132 0.12286 0.11652 0.10446 0.11821 0.11766 0.11506 0.13087 0.13591 0.15883 0.13273 0.15425 0.11705 0.10301 0.099384 0.11705 0.12551 0.11629 Not applicable Not applicable Acetone 0.11271 0.10388 0.09006 0.21472 0.17622 0.16413 0.10431 0.11648 0.12899 0.092733 0.095576 0.1093 0.10701 0.092343 0.11686 0.11287 0.097831 0.19 0.12888 0.10682 0.094799 0.10906 0.10558 0.14229 0.098671 0.10324 0.10258 0.10826 0.12226 0.16264 0.11395 0.11921 0.16526 0.1053 0.084988 0.090429 0.10616 0.099473 0.10532 0.12999 0.12726 0.11643 0.10891 0.10977 0.12582 0.099759 0.14561 0.10899 0.10124 0.11123 0.10651 0.12823 0.1215 0.16861 0.31281 0.1415 0.12344 0.11482 0.098506 0.11595 0.10194 0.11557 0.16117 0.10731 0.10264 0.11256 0.096745 0.10425 0.1672 0.11745 0.11572 0.10991 0.11003 0.10044 0.10525 0.10043 0.11814 0.14702 0.1156 0.1037 0.094796 0.19786 0.11868 0.096405 0.12633 0.12361 0.18303 0.10387 0.11335 0.1013 0.10324 0.25731 0.11179 0.12147 0.1087 0.096991 0.0998 0.085533 0.10712 0.10274 0.11752 0.13082 0.093123 0.11718 0.11823 0.10848 0.084516 0.08126 0.092621 0.10069 0.10698 0.10156 0.10491 0.10795 0.10487 0.13631 0.11679 0.10481 0.12174 0.10507 0.1141 0.099306 0.10046 0.10034 0.14021 0.098708 0.1173 0.10238 0.15167 0.15567 0.087946 0.097973 0.10377 0.10181 0.099316 0.1047 0.11053 0.13363 0.093421 0.098123 0.15184 0.097398 0.11783 0.10458 0.11624 0.12646 0.098574 0.12324 0.10432 0.11119 0.10701 0.10473 0.17699 0.11257 0.10461 0.11995 0.12063 0.13732 0.11751 0.10058 0.10317 0.13422 0.11111 0.1139 0.10503 0.10709 0.10379 0.12268 0.12299 0.15403 0.099889 0.10121 0.10885 0.11687 0.11005 0.19744 0.099453 0.1425 0.11106 0.12428 0.12301 0.13767 0.099915 0.17789 0.12406 0.38849 0.35118 0.10248 0.097956 0.10799 0.14384 0.092042 0.10218 0.098167 0.3946 0.12137 0.071158 0.10646 0.19405 0.14151 0.093935 0.15419 0.12036 0.10857 0.10647 0.11787 0.10422 0.091782 0.11526 0.10975 0.11139 0.38901 0.10906 0.12809 0.12812 0.34814 0.13853 0.089718 0.085444 0.10027 0.10479 0.12071 0.10446 0.11474 0.11123 0.098668 0.11267 0.11384 0.18544 0.1014 0.10292 0.080346 0.097895 0.10831 0.11101 0.13215 0.3042 0.23302 0.31604 0.63362 0.18136 0.29359 0.12812 0.099334 0.36923 0.13982 0.093441 0.16256 0.14875 0.13839 0.12479 0.12608 0.14516 0.16266 0.09844 0.14369 Not applicable Not applicable Unknown 4 (2.26ppm) 0.1193 0.19311 0.074245 0.12911 0.16204 0.12834 0.20673 0.17044 0.13681 0.12611 0.18043 0.21933 0.24678 0.15254 0.13991 0.20684 0.13989 0.22796 0.23416 0.11268 0.17866 0.12659 0.18988 0.16904 0.15565 0.11006 0.14885 0.19883 0.17689 0.15742 0.15781 0.21998 0.20919 0.17065 0.18692 0.14039 0.20183 0.15893 0.13099 0.12981 0.20315 0.17431 0.11838 0.15381 0.18836 0.15554 0.20767 0.16733 0.25929 0.13644 0.17353 0.13608 0.15441 0.13209 0.23966 0.20135 0.13203 0.2182 0.11775 0.28784 0.22129 0.17692 0.19041 0.14382 0.18977 0.2479 0.13173 0.12969 0.18271 0.15173 0.11882 0.15994 0.094715 0.18041 0.18282 0.20416 0.1844 0.16033 0.23103 0.28834 0.23796 0.19361 0.16263 0.084176 0.13485 0.175 0.21421 0.17023 0.14502 0.15155 0.18116 0.2558 0.16099 0.13402 0.15829 0.16719 0.11348 0.11165 0.11901 0.20826 0.15162 0.13193 0.13374 0.11452 0.15338 0.1244 0.18176 0.16041 0.19069 0.10594 0.31807 0.10783 0.19351 0.20784 0.20468 0.12776 0.10076 0.16478 0.16333 0.15133 0.16262 0.16398 0.3014 0.1616 0.18807 0.16994 0.1494 0.20741 0.23599 0.21106 0.12234 0.163 0.18104 0.20736 0.12311 0.13257 0.27481 0.21034 0.19587 0.17322 0.11433 0.15171 0.17728 0.19165 0.18884 0.14524 0.11692 0.18203 0.12993 0.24776 0.15293 0.1746 0.14614 0.17378 0.16804 0.13318 0.2236 0.17537 0.1391 0.20348 0.18756 0.13361 0.18652 0.11821 0.17578 0.22067 0.21353 0.12651 0.11148 0.17794 0.17238 0.089176 0.16887 0.15383 0.10686 0.1331 0.13088 0.13441 0.11241 0.12438 0.38921 0.093999 0.15759 0.18702 0.21827 0.18787 0.14541 0.13915 0.090871 0.11356 0.1902 0.14638 0.13632 0.14742 0.13204 0.13145 0.1715 0.1628 0.13831 0.17816 0.10532 0.14444 0.14629 0.22025 0.29986 0.20759 0.10584 0.12843 0.095734 0.17509 0.13232 0.12145 0.20313 0.10862 0.31781 0.13433 0.12936 0.080319 0.11964 0.10801 0.14778 0.30192 0.13562 0.15678 0.17959 0.21609 0.13096 0.15977 0.21185 0.20797 0.16758 0.12074 0.14481 0.23236 0.17043 0.12085 0.13511 0.16556 0.10606 0.12999 0.1599 0.13891 0.14467 0.10955 0.38174 0.15709 0.10226 0.18213 0.10858 0.13936 0.15386 0.16032 0.10505 0.11428 0.1869 0.15075 Not applicable Not applicable Acetoacetate_1 0.1211 0.16463 0.081764 0.1437 0.24808 0.14977 0.15268 0.14192 0.14026 0.14497 0.1405 0.17787 0.18769 0.14514 0.12371 0.16129 0.12772 0.21707 0.18556 0.10712 0.15924 0.12578 0.15976 0.15524 0.13132 0.10204 0.13844 0.15595 0.15548 0.19066 0.146 0.1728 0.26202 0.14023 0.14193 0.11738 0.1733 0.14447 0.11587 0.13755 0.18498 0.15112 0.11614 0.13064 0.22235 0.13624 0.2012 0.14059 0.19289 0.12812 0.13483 0.13741 0.15911 0.13731 0.20487 0.1904 0.13182 0.17219 0.12201 0.21192 0.19301 0.14129 0.37032 0.12514 0.1521 0.20298 0.16798 0.12157 0.18643 0.14121 0.12496 0.14604 0.10526 0.15087 0.1601 0.16794 0.1621 0.1746 0.17951 0.23592 0.18772 0.74188 0.1473 0.080371 0.12895 0.16136 0.19157 0.1478 0.12403 0.1359 0.14937 0.24875 0.14651 0.14194 0.13114 0.15814 0.10931 0.10823 0.12051 0.14291 0.1427 0.13205 0.12798 0.12037 0.14353 0.11746 0.14793 0.12718 0.14928 0.10192 0.24794 0.116 0.1523 0.16712 0.16233 0.14278 0.1055 0.13889 0.14438 0.13508 0.13762 0.13299 0.19822 0.13318 0.18355 0.14398 0.13541 0.16566 0.20406 0.18259 0.11037 0.13679 0.14898 0.16658 0.13196 0.12217 0.21471 0.17697 0.15233 0.15141 0.19732 0.12727 0.14981 0.16153 0.15405 0.12888 0.11212 0.15722 0.13628 0.2025 0.14516 0.13973 0.14512 0.1538 0.16223 0.12654 0.16858 0.17024 0.13419 0.17583 0.15419 0.14771 0.15964 0.11285 0.14176 0.17826 0.17661 0.14178 0.11601 0.18182 0.15141 0.1148 0.14393 0.14113 0.12261 0.4829 0.12247 0.22066 0.11797 0.13008 0.28196 0.11266 0.1562 0.1984 0.34032 2.9907 0.64172 0.12623 0.10822 0.12338 0.23282 0.14164 0.12078 0.13234 0.6188 0.13018 0.13284 0.13011 0.32594 0.19763 0.10169 0.22232 0.1409 0.16784 0.23298 0.17906 0.31996 0.1201 0.15084 0.13701 0.1369 0.91667 0.1621 0.11481 0.24568 0.75614 0.12337 0.09339 0.107 0.12187 0.12461 0.21517 0.11815 0.19778 0.15088 0.16204 0.12405 0.14252 0.20179 0.14681 0.13629 0.12322 0.15007 0.1661 0.163 0.27055 0.87369 0.51224 0.13185 1.9604 0.24836 0.5245 0.17892 0.21203 0.34445 0.17763 0.12488 0.23739 0.13014 0.38284 0.16171 0.16997 0.12456 0.31608 0.15097 0.16097 Not applicable Not applicable Unknown 5 (2.33ppm) 0.23823 0.363 0.13814 0.24546 0.41365 0.3793 0.33499 0.33277 0.35274 0.27749 0.28829 0.45208 0.57315 0.28748 0.27436 0.33844 0.27019 0.72433 0.4404 0.21421 0.36216 0.36795 0.51735 0.44752 0.37363 0.15954 0.33104 0.3546 0.29987 0.36528 0.36233 0.48602 0.44483 0.33808 0.33744 0.27162 0.31012 0.43418 0.27607 0.22195 0.52393 0.33641 0.22215 0.23897 0.41909 0.33136 0.54813 0.23563 0.53209 0.44518 0.52169 0.42037 0.35607 0.4039 0.57149 0.2093 0.28764 0.2885 0.1734 0.63868 0.30535 0.35652 0.48754 0.23812 0.41352 0.51145 0.24967 0.25937 0.22679 0.27283 0.2407 0.40583 0.22235 0.36236 0.40717 0.45927 0.32619 0.45841 0.3607 0.51223 0.41227 0.48861 0.39087 0.17533 0.30651 0.44705 0.38028 0.21894 0.31388 0.1936 0.18079 0.63916 0.20945 0.34337 0.31028 0.38429 0.1896 0.20675 0.21943 0.36962 0.24721 0.27488 0.28194 0.27969 0.3187 0.21739 0.18397 0.43951 0.35522 0.27417 0.54101 0.37213 0.37907 0.44251 0.57726 0.31918 0.21512 0.2649 0.43171 0.24673 0.36859 0.31767 0.25805 0.20531 0.52846 0.48478 0.2925 0.4732 0.49978 0.60403 0.26652 0.22238 0.38821 0.31245 0.22581 0.25944 0.66109 0.53373 0.34266 0.4342 0.37018 0.33029 0.234 0.31229 0.41883 0.44188 0.28322 0.43707 0.34562 0.44124 0.33509 0.35967 0.36387 0.4068 0.44565 0.33784 0.5258 0.49523 0.31312 0.44406 0.379 0.31323 0.40467 0.26063 0.50446 0.55445 0.61261 0.3345 0.18492 0.53414 0.35867 0.22605 0.44766 0.42351 0.25484 0.24305 0.23562 0.27602 0.26752 0.20571 1.1823 0.15603 0.26572 0.44364 0.45093 0.34193 0.21781 0.29061 0.25578 0.22887 0.25457 0.28825 0.22158 0.5439 0.38622 0.33423 0.385 0.3277 0.24157 0.64777 0.17175 0.27263 0.29187 0.53055 0.39122 0.45393 0.20083 0.38984 0.26868 0.46978 0.29805 0.17948 0.40658 0.14138 0.60729 0.32001 0.32672 0.17118 0.27227 0.32331 0.15616 0.76424 0.24166 0.26137 0.41661 0.40877 0.17343 0.40707 0.66069 0.61324 0.15082 0.24802 0.25018 0.31927 0.37007 0.25055 0.16416 0.37698 0.17977 0.181 0.28554 0.27903 0.23434 0.10956 0.38173 0.32345 0.08053 0.56996 0.22174 0.39952 0.34275 0.23674 0.18789 0.17539 0.42692 0.26305 Not applicable Not applicable Pyruvate 0.057646 0.05692 0.049703 0.056328 0.052812 0.053856 0.059411 0.045295 0.046139 0.046521 0.045606 0.049398 0.05049 0.053155 0.049399 0.047949 0.054218 0.051039 0.061314 0.058138 0.052633 0.033053 0.05292 0.048338 0.04768 0.049773 0.070187 0.047285 0.07421 0.058662 0.049336 0.044568 0.050056 0.052659 0.047545 0.051586 0.048447 0.05714 0.049844 0.050564 0.049254 0.048296 0.054755 0.044948 0.055679 0.054567 0.05643 0.044701 0.047892 0.051667 0.045374 0.037269 0.048324 0.038875 0.052748 0.045499 0.051844 0.049479 0.049124 0.045083 0.056291 0.053481 0.060638 0.054395 0.051568 0.055849 0.056668 0.046002 0.05104 0.050959 0.051787 0.05527 0.053007 0.045916 0.049124 0.049374 0.045693 0.066254 0.060807 0.048693 0.04037 0.060669 0.044489 0.050126 0.064361 0.040621 0.046332 0.053923 0.046541 0.057751 0.047753 0.069683 0.06132 0.051332 0.049906 0.04745 0.054817 0.054507 0.056511 0.052662 0.062104 0.046554 0.056904 0.059578 0.048419 0.0539 0.052265 0.056997 0.076021 0.045639 0.048534 0.050505 0.058991 0.051766 0.05083 0.044061 0.052264 0.051941 0.052937 0.049383 0.050897 0.049569 0.048045 0.050891 0.05079 0.041414 0.048748 0.049052 0.047338 0.044203 0.045493 0.042027 0.051835 0.049642 0.049445 0.05084 0.051665 0.056047 0.047657 0.047363 0.035409 0.050111 0.053771 0.049084 0.052549 0.0477 0.053694 0.054238 0.051399 0.040123 0.048392 0.046484 0.046533 0.052041 0.062771 0.045501 0.043476 0.051103 0.059932 0.042552 0.046896 0.054147 0.050445 0.044229 0.045124 0.046194 0.061078 0.052066 0.051923 0.056065 0.060386 0.041361 0.045024 0.046722 0.050109 0.074826 0.043648 0.062264 0.047102 0.062819 0.055818 0.059268 0.05819 0.043584 0.049357 0.21705 0.073509 0.05231 0.047038 0.052197 0.073197 0.048665 0.057001 0.049951 0.089689 0.048157 0.041839 0.045926 0.057545 0.063141 0.046154 0.08469 0.048362 0.053821 0.058195 0.056684 0.053722 0.050733 0.02943 0.043841 0.055074 0.093653 0.061871 0.058628 0.056534 0.11611 0.047398 0.05106 0.048563 0.033312 0.052804 0.055395 0.058727 0.056486 0.046529 0.046025 0.053828 0.068726 0.050961 0.046947 0.051376 0.046286 0.057611 0.055289 0.069875 0.058857 0.076706 0.083333 0.06129 0.11125 0.049373 0.072106 0.049615 0.053164 0.051532 0.060581 0.052893 0.058641 0.063195 0.04715 0.059437 0.050001 0.087698 0.068921 0.041468 0.056453 Not applicable Not applicable Citrate 0.20932 0.26021 0.58157 0.47417 0.54842 0.26833 0.29248 0.21406 0.32064 0.50612 0.14778 0.48426 0.32117 0.2683 0.46837 0.54555 0.61189 0.51112 0.23569 0.33277 0.43145 0.20434 0.31266 0.38089 0.16727 0.36722 0.32008 0.24331 0.1912 0.18119 0.22056 0.62899 0.35848 0.61116 0.32407 0.2649 0.2731 0.32461 0.2983 0.21887 0.27944 0.14635 0.25205 0.29941 0.18866 0.41675 0.5205 0.33734 0.19102 0.40552 0.281 0.21802 0.29574 0.18118 0.5468 0.2851 0.36353 0.25123 0.27532 0.48293 0.71206 0.28398 0.43604 0.31894 0.52683 0.44731 0.31439 0.37997 0.39098 0.35625 0.45638 0.39471 0.38117 0.46427 0.40198 0.39671 0.18497 0.34089 0.26894 0.42061 0.10813 0.50317 0.22597 0.61462 0.23716 0.19674 0.34026 0.40673 0.37918 0.33775 0.3317 0.29385 0.2416 0.23623 0.20798 0.50591 0.24474 0.17605 0.37965 0.61995 0.36939 0.29672 0.68339 0.26745 0.21068 0.49882 1.0176 0.73539 0.65067 0.39797 0.35868 0.61596 0.21244 0.47527 0.37248 0.56213 0.44958 0.19264 0.51967 0.3892 0.33502 0.4028 0.4947 0.32111 0.40744 0.33788 0.18503 0.25869 0.36988 0.58189 0.16684 0.16123 0.45472 0.41278 0.27204 0.26374 0.41658 0.31634 0.38438 0.9692 0.29389 0.42258 0.34515 0.32071 0.18532 0.2083 0.36723 0.37157 0.27607 0.22426 0.22605 0.33343 0.1913 0.18597 0.28392 0.17783 0.47204 0.32846 0.40588 0.36585 0.40972 0.26047 0.26143 0.30479 0.46427 0.29163 0.34291 0.32909 0.43397 0.21207 0.60081 0.21884 0.35846 0.20032 0.27219 1.0276 0.47417 0.31789 0.37613 1.2397 0.59135 0.40922 0.15045 0.55764 0.79902 1.0004 0.3599 0.77964 0.32237 0.30414 0.26838 0.19115 0.36053 0.55991 0.38147 0.18222 0.20866 0.3608 0.28118 0.32213 0.17052 0.40412 0.518 0.47184 0.19463 0.23542 0.77814 0.20948 0.14549 0.12104 0.19558 0.48383 0.61735 0.44583 0.1889 0.44284 0.15718 0.76128 0.4695 0.36319 0.27814 0.83202 0.25551 0.41106 0.48747 0.46843 0.56617 0.4588 0.3535 0.13619 0.17821 0.39423 0.32094 0.50174 0.78391 0.28058 0.67958 0.41656 0.27507 0.49008 0.51917 0.27153 0.46333 0.83673 0.51019 0.24131 0.52579 0.37851 0.22986 0.57284 0.89188 0.22565 0.2217 0.78952 0.27581 0.50353 Not applicable Not applicable Dimethylamine (DMA) 0.49644 0.22799 0.18218 0.22561 0.34186 0.20211 0.31562 0.23817 0.16123 0.29603 0.31039 0.24625 0.30029 0.2663 0.38104 0.36846 0.30922 0.26107 0.42397 0.4079 0.33818 0.27304 0.48328 0.34433 0.32985 0.41937 0.30388 0.28532 0.2958 0.31509 0.30314 0.33545 0.33501 0.21412 0.26908 0.34657 0.22141 0.16776 0.2434 0.33038 0.33707 0.25188 0.23688 0.31866 0.41883 0.24825 0.25621 0.2552 0.37107 0.33732 0.17639 0.33501 0.27836 0.20419 0.49915 0.22787 0.36495 0.21349 0.32657 0.32089 0.43441 0.28143 0.36779 0.29016 0.35101 0.27705 0.37318 0.22249 0.33566 0.28562 0.31287 0.35955 0.36234 0.23012 0.35297 0.27372 0.34927 0.1527 0.28395 0.39167 0.25742 0.27985 0.32895 0.31169 0.31271 0.30644 0.27539 0.33289 0.28711 0.33239 0.31302 0.43353 0.46989 1.833 0.30099 0.25961 0.37773 0.50271 0.31143 0.364 0.38756 0.2403 0.35408 0.32069 0.3694 0.2593 0.37828 0.46905 0.45009 0.31274 0.40667 0.21527 0.49677 0.39186 0.3617 0.23331 0.36938 0.38614 0.24515 0.29317 0.29551 0.2576 0.44558 0.49313 0.37294 0.23522 0.16845 0.27234 0.26449 0.2419 0.3206 0.33919 0.47238 0.26221 0.23891 0.47321 0.28742 0.36429 0.29728 0.36462 0.10923 0.34367 0.34849 0.20302 0.41984 0.20866 0.23556 0.43887 0.24032 0.26864 0.35119 0.43977 0.30495 0.3373 0.40324 0.2678 0.32331 0.23128 0.33128 0.44077 0.33552 0.37526 0.29914 0.23777 0.33514 0.24433 0.46198 0.26665 0.22245 0.2033 0.31139 0.19163 0.26041 0.19663 0.25083 0.37787 0.24776 0.43111 0.23555 0.64705 0.37056 0.33783 0.48893 0.2459 0.31199 0.35828 0.34368 0.34274 0.22208 0.358 0.92429 0.35537 0.41971 0.31133 0.39542 0.29237 0.37991 0.33314 0.38292 0.32844 0.31318 0.36947 0.24643 0.28329 0.48785 0.32757 0.23127 0.24069 0.14416 0.40882 0.22286 0.3312 0.39486 0.33864 0.54481 0.42056 0.14587 0.33214 0.25107 0.057224 0.50507 0.4397 0.21651 0.3389 0.34402 0.21432 0.41181 0.28104 0.42156 0.29477 0.32787 0.25434 0.27207 0.28587 0.46757 0.21803 0.36972 0.43983 0.31305 0.5194 0.31997 0.3766 0.48264 0.60235 0.31872 0.42272 0.39987 0.30653 0.24505 0.41618 0.5098 0.23504 0.39878 0.48061 0.21122 0.52955 Not applicable Not applicable Unknown 6 (2.77ppm) 0.086289 0.066632 0.048656 0.066429 0.055654 0.048462 0.076343 0.052866 0.27062 0.1504 0.081568 0.11405 0.063898 0.082025 0.069414 0.070508 0.055818 0.08041 0.12523 0.08327 0.055592 0.036592 0.066889 0.05045 0.081306 0.10781 0.11107 0.050528 0.15258 0.066194 0.055334 0.062765 0.073662 0.064291 0.066441 0.077532 0.060201 0.045319 0.049677 0.13063 0.059238 0.094342 0.074157 0.066946 0.086065 0.073835 0.12144 0.06715 0.08151 0.069249 0.046473 0.033902 0.069073 0.038378 0.072057 0.066673 0.04677 0.05112 0.06051 0.091244 0.091866 0.0604 0.083461 0.061132 0.054181 0.07711 0.073039 0.054784 0.077623 0.057212 0.081155 0.059734 0.061376 0.060209 0.063981 0.062913 0.057604 0.12082 0.06844 0.10796 0.057701 0.11604 0.057952 0.071306 0.099074 0.042784 0.053385 0.13677 0.06544 0.094567 0.061232 0.064102 0.071229 0.10992 0.068162 0.053405 0.063336 0.078669 0.36595 0.20623 0.070558 0.058618 0.079195 0.056894 0.04982 0.072247 0.083741 0.077914 0.067073 0.07322 0.10252 0.044721 0.080282 0.073242 0.087494 0.053863 0.083223 0.14209 0.059635 0.061086 0.11484 0.11421 0.19282 0.06698 0.04597 0.11339 0.046785 0.054283 0.069257 0.048599 0.071829 0.059546 0.085742 0.055013 0.068939 0.13703 0.090856 0.072317 0.19171 0.071007 0.030098 0.066683 0.061872 0.054513 0.064096 0.10837 0.18841 0.1584 0.073953 0.06872 0.18129 0.055786 0.10288 0.086659 0.067085 0.072255 0.056865 0.052365 0.077167 0.077262 0.19273 0.089853 0.074048 0.13988 0.10217 0.053973 0.080045 0.081074 0.057531 0.058037 0.063349 0.067574 0.06211 0.04825 0.060091 0.059108 0.09356 0.063301 0.043522 0.12875 0.066651 0.066411 0.075258 0.066294 0.094678 0.069423 0.052949 0.064933 0.074879 0.09769 0.094896 0.057414 0.065604 0.054397 0.057541 0.075231 0.073154 0.067375 0.054462 0.061852 0.095694 0.057977 0.068956 0.074413 0.08587 0.057148 0.063616 0.067737 0.023876 0.07447 0.064113 0.049521 0.076832 0.079727 0.063221 0.064518 0.029837 0.083618 0.063288 0.032726 0.084498 0.057089 0.045181 0.069134 0.051424 0.05959 0.064347 0.0788 0.053156 0.067698 0.078319 0.21941 0.08037 0.11567 0.070461 0.11238 0.065707 0.068087 0.063617 0.062508 0.089624 0.068772 0.095526 0.19109 0.066124 0.08216 0.065652 0.06171 0.062737 0.072423 0.10594 0.064576 0.081528 0.076761 0.062457 0.077719 Not applicable Not applicable Methylguanidine 0.099601 0.08214 0.071907 0.080577 0.08425 0.059781 0.1064 0.07646 0.070673 0.087293 0.11888 0.103 0.090094 0.096745 0.090698 0.11165 0.091851 0.093771 0.11196 0.092662 0.080082 0.056044 0.09924 0.086871 0.085227 0.10651 0.1076 0.082077 0.11046 0.095456 0.069463 0.078601 0.088145 0.089414 0.086491 0.10689 0.091539 0.078526 0.080129 0.18954 0.086608 0.10225 0.096959 0.089649 0.092423 0.092794 0.12606 0.066208 0.10287 0.087729 0.076021 0.052102 0.074739 0.062995 0.11946 0.088366 0.06881 0.076284 0.10366 0.10238 0.16178 0.095611 0.10364 0.087991 0.095241 0.084504 0.10304 0.075962 0.10809 0.08311 0.10546 0.084056 0.10098 0.094442 0.09878 0.083628 0.081621 0.095246 0.10365 0.11449 0.086765 0.18284 0.064679 0.10204 0.1105 0.061056 0.074251 0.094462 0.099351 0.11406 0.083436 0.084067 0.1076 0.10911 0.087885 0.080546 0.088638 0.10884 0.30302 0.11071 0.10378 0.067736 0.11823 0.090006 0.068745 0.099196 0.11458 0.14438 0.10095 0.090236 0.086945 0.068874 0.10765 0.091816 0.12421 0.077979 0.11884 0.10149 0.11492 0.095266 0.099917 0.085107 0.11998 0.10484 0.067925 0.31608 0.076274 0.098175 0.081381 0.085392 0.099693 0.046207 0.10937 0.090362 0.078215 0.11117 0.087461 0.092056 0.10752 0.093583 0.040493 0.085418 0.086794 0.070021 0.086854 0.092246 0.11161 0.10591 0.094704 0.079251 0.13992 0.080784 0.10123 0.10002 0.099116 0.10915 0.080638 0.09079 0.10265 0.099532 0.17765 0.12099 0.082772 0.10726 0.10403 0.072459 0.10518 0.1018 0.070627 0.079973 0.099037 0.073485 0.096839 0.065565 0.067595 0.091062 0.1041 0.091097 0.065196 0.18684 0.10771 0.10095 0.096825 0.11048 0.10307 0.090644 0.10742 0.085505 0.086949 0.10178 0.13417 0.09963 0.1009 0.080595 0.079534 0.077475 0.079365 0.096952 0.087156 0.1002 0.10499 0.089242 0.070455 0.094114 0.10009 0.086033 0.13233 0.19454 0.038882 0.072603 0.10118 0.11081 0.68075 0.098846 0.10936 0.11036 0.052581 0.099653 0.079732 0.047593 0.58085 0.077577 0.07419 0.086061 0.069479 0.065169 0.10585 0.096799 0.068832 0.092649 0.13387 0.10489 0.075102 0.09659 0.14474 0.19854 0.09817 0.099187 0.093097 0.091723 0.12566 0.10495 2.174 0.17493 0.10822 0.11517 0.11333 0.058039 0.08984 0.10851 0.16601 0.06681 0.10717 0.11873 0.15568 0.10355 Not applicable Not applicable Unknown 7 (3.08ppm) 0.53535 0.2144 0.23716 0.42547 0.35291 0.8788 0.28615 0.42988 0.55497 0.36779 0.27197 0.28194 0.36135 0.3399 0.27892 0.24985 0.30293 0.98679 0.27666 0.20941 0.2531 0.38108 0.27891 0.54556 0.36731 0.36282 0.27848 0.44636 0.34065 0.30248 0.41261 0.35443 0.2233 0.2797 0.22448 0.29883 0.34956 0.3648 0.44766 0.3336 0.2741 0.35569 1.0897 0.32015 0.23142 0.3037 0.52657 0.3326 0.26479 0.43147 0.38019 0.55413 0.50138 0.54458 0.49399 0.30006 0.48949 0.27573 0.37038 0.38388 0.37126 0.31842 0.26368 0.23015 0.37589 0.4617 0.32549 0.37095 0.29819 0.37566 0.39269 0.20621 0.34264 0.3169 0.31614 0.26305 0.26531 1.6471 0.27743 0.24686 0.21844 0.37688 0.3932 0.17267 0.44546 0.5199 0.24734 0.32515 0.32835 0.41035 0.27049 0.88 0.29825 0.31038 0.35289 0.45947 0.28648 0.21262 0.35798 0.43078 0.2936 0.38506 0.36719 0.41016 0.45057 0.3391 0.13312 0.15511 0.1384 0.3253 0.28435 0.39381 0.33573 0.23107 0.29014 0.32654 0.31463 0.24666 0.38083 0.41181 0.39004 0.37204 0.3028 0.27302 0.75447 0.35713 0.3035 0.38666 0.61918 0.39739 0.34047 0.25383 0.49242 0.4066 0.24289 0.22744 0.21896 0.40076 0.28461 0.30022 0.7017 0.23264 0.39928 0.44687 0.30972 0.35096 0.27907 0.27428 0.3849 0.26544 0.36954 0.31857 0.38597 0.46511 0.23988 0.42991 0.80989 0.52292 0.38527 0.36212 0.38358 0.36646 0.30874 0.62085 0.3235 0.61431 0.3096 0.81709 0.46935 0.79898 0.34773 0.5487 0.32141 0.49635 0.53989 0.32598 0.29723 0.34539 0.46863 0.28412 0.23609 0.26376 0.65289 0.34178 0.27299 0.31157 0.32915 0.24253 0.39454 0.29098 0.3383 0.21696 0.25333 0.31923 0.49322 0.39991 0.10969 0.25276 0.25934 0.33347 0.40153 0.29817 0.4748 0.33722 0.18176 0.33264 0.33363 0.22347 0.47106 0.21457 0.25704 0.23411 0.2618 0.237 0.21707 0.36214 0.51645 0.31546 0.31514 0.67386 0.26181 0.308 0.26175 0.28871 0.32054 0.23274 0.27352 0.24127 0.7926 0.22984 0.227 0.24457 0.40615 0.2451 0.28156 0.24475 0.19047 0.33377 0.35757 0.16173 0.37414 0.25511 0.35971 0.18066 0.55091 0.32303 0.16048 1.0097 0.33719 0.1977 0.3954 0.49732 0.26527 0.29851 0.3474 0.35764 Not applicable Not applicable Choline 0.14239 0.15514 0.13948 0.12738 0.1689 0.15104 0.1842 0.20757 0.13989 0.1331 0.13595 0.14255 0.11859 0.16912 0.20438 0.14642 0.17855 0.18344 0.13068 0.17343 0.24158 0.17953 0.22916 0.27293 0.18866 0.21449 0.19852 0.16216 0.15765 0.23158 0.21329 0.176 0.31941 0.17888 0.2022 0.15203 0.14854 0.11311 0.18682 0.19431 0.18466 0.16093 0.18856 0.20611 0.15927 0.20029 0.16903 0.19618 0.1931 0.21082 0.12277 0.15766 0.19495 0.14361 0.24619 0.24548 0.22695 0.15652 0.1728 0.1491 0.13947 0.16142 0.17426 0.21308 0.24036 0.14149 0.14221 0.17113 0.19717 0.19522 0.24429 0.23443 0.23292 0.14754 0.17593 0.16448 0.16404 0.12263 0.16098 0.10244 0.17008 0.18119 0.23951 0.19313 0.19445 0.1808 0.14782 0.14855 0.14018 0.22004 0.18249 0.30428 0.14177 0.22475 0.15578 0.14857 0.20385 0.20685 0.17396 0.19438 0.19699 0.13446 0.1666 0.16088 0.1557 0.19089 0.17514 0.21789 0.20748 0.11019 0.15254 0.13283 0.23988 0.21699 0.1643 0.17962 0.212 0.18677 0.15301 0.1945 0.19023 0.1385 0.19851 0.6156 0.19895 0.14423 0.1125 0.17864 0.16342 0.18864 0.20378 0.13426 0.16168 0.14976 0.15315 0.18763 0.206 0.16742 0.17682 0.13986 0.12097 0.17354 0.16312 0.16716 0.1564 0.154 0.12291 0.18014 0.18404 0.15679 0.17295 0.24094 0.16705 0.18656 0.11933 0.1759 0.16653 0.17232 0.17448 0.1481 0.1667 0.21124 0.16622 0.15839 0.16954 0.159 0.19354 0.15273 0.15343 0.18091 0.23459 0.11602 0.13943 0.1501 0.13403 0.19956 0.15208 0.16696 0.11449 0.16448 0.15017 0.11449 0.093722 0.10245 0.21403 0.25548 0.13809 0.16816 0.10898 0.1382 0.21077 0.26653 0.20197 0.13367 0.13718 0.14152 0.16626 0.14857 0.20973 0.19339 0.18995 0.39684 0.082348 0.16927 0.12353 0.15987 0.12035 0.19736 0.15826 0.12598 0.17499 0.1833 0.17895 0.15931 0.13034 0.29091 0.16441 0.11637 0.20531 0.071895 0.14752 0.13808 0.1299 0.24401 0.15486 0.089322 0.1714 0.13532 0.12982 0.11754 0.14566 0.10624 0.26456 0.098029 0.23554 0.13686 0.22048 0.1775 0.15598 0.25678 0.166 0.15779 0.16761 0.16302 0.12307 0.22562 0.14303 0.23995 0.19934 0.14721 0.16226 0.13526 0.22654 0.22195 0.15642 0.21442 Not applicable Not applicable Scylloinositol (Quantification unreliable because of some overlap) 0.38273 0.24456 0.33769 0.60263 0.50907 1.1642 0.358 0.33507 1.1254 0.34018 0.52064 0.50257 0.37973 0.27428 0.42919 0.32262 0.38947 0.62464 0.27755 0.12405 0.19802 0.37072 0.29599 0.39402 0.33872 0.40841 0.29349 0.40728 0.2504 0.44612 0.57728 0.41429 0.22321 0.17555 0.23908 0.31057 0.29387 0.42542 0.54162 0.61512 0.37355 0.49478 0.29852 0.38545 0.31994 0.29775 1.185 0.29549 0.36886 0.32638 0.25493 0.47652 0.41176 0.46244 0.45359 0.43486 0.37466 0.4541 0.23224 0.46024 0.41797 0.35065 0.18488 0.17101 0.22348 0.24923 0.24681 0.26222 0.24144 0.34695 0.33293 0.18668 0.21577 0.25417 0.21675 0.30201 0.213 0.83863 0.156 0.14971 0.16765 0.27778 0.38308 0.099452 0.31005 0.42884 0.14131 0.15509 0.24018 0.31445 0.21581 0.74633 0.18581 0.15768 0.4145 0.28892 0.19345 0.15676 0.28751 0.20142 0.1906 0.25899 0.19587 0.44547 0.33441 0.19947 0.27566 0.08218 0.07847 0.21495 0.16439 0.32951 0.18962 0.21973 0.24044 0.32834 0.20812 0.17424 0.27101 0.18124 0.28158 0.26186 0.18567 0.17786 0.57333 0.24083 0.30939 0.47378 1.3001 0.61198 0.39887 0.44199 0.31509 0.6357 0.42042 0.39771 0.30781 0.76692 0.4647 0.4811 1.2133 0.56933 0.43073 0.64196 0.54059 0.28586 0.39842 0.28468 0.73049 0.39019 0.50298 0.44334 0.55891 0.41497 0.37356 0.65438 0.23685 1.0633 0.54637 0.52035 0.51335 1.03 0.69245 0.30388 0.3995 0.83792 0.39709 0.82195 0.3878 1.1238 0.39744 0.7016 0.55355 1.0447 0.379 0.24088 0.19482 0.27907 0.31538 0.19142 0.18454 0.19258 0.13001 0.20327 0.14747 0.28896 0.21091 0.14999 0.29015 0.1639 0.3459 0.19032 0.25399 0.19615 0.22747 0.29505 0.10052 0.19077 0.17193 0.22423 0.19852 0.26375 0.31739 0.20058 0.17473 0.20969 0.19707 0.15538 0.35014 0.19763 0.15213 0.15012 0.15406 0.15792 0.12108 0.20322 0.32388 0.26546 0.11564 0.36636 0.19826 0.19507 0.15692 0.23074 0.23974 0.12313 0.26687 0.18019 0.48695 0.20606 0.2324 0.1054 0.24624 0.13113 0.18485 0.21407 0.097282 0.21176 0.25353 0.074975 0.2169 0.28313 0.24237 0.15679 0.24223 0.20204 0.072154 0.89339 0.35389 0.086448 0.31111 0.24293 0.25314 0.16426 0.20546 0.45644 Not applicable Not applicable Taurine 0.49678 0.25262 0.50693 0.38921 0.31734 0.63475 0.93227 0.60335 0.37861 0.52539 0.34358 0.2983 0.4358 0.36505 0.51044 0.37784 0.44211 0.38009 0.51708 0.43416 0.32794 0.22263 0.30657 0.42323 0.5355 0.86762 0.41495 0.44286 0.2792 0.34479 0.35681 0.35188 0.50546 0.87378 0.66141 0.37887 0.55344 0.24504 0.57184 0.35615 0.29143 0.31242 0.53971 0.5321 0.51658 0.41322 0.30088 0.4632 0.52947 0.58315 0.19926 0.28093 0.34872 0.3806 0.57726 0.32097 0.53058 0.38258 0.32096 0.26246 0.30619 0.66317 0.36858 0.30341 0.38698 0.44324 0.46946 0.33656 0.52042 0.25733 0.45176 0.38393 0.36383 0.4836 0.78932 0.23253 0.34319 0.34825 0.33945 0.28648 0.25111 0.61466 0.38371 0.75914 0.33574 0.34804 0.21235 0.21243 0.34127 0.52264 0.3213 0.39691 0.45408 0.67081 0.28949 0.39629 0.45594 0.32681 0.65753 0.34749 0.34692 0.40215 0.51258 0.39217 0.44106 0.39732 0.30673 0.42238 0.28794 0.46085 0.49018 0.45045 0.3628 0.36306 0.34116 0.34995 0.58205 0.52781 0.29828 0.45993 0.60618 0.38424 0.38745 0.45621 0.35325 0.37254 0.33386 0.25819 0.3068 0.34199 0.29488 0.18494 1.1311 0.42014 0.32514 0.84374 0.28951 0.24879 0.45321 0.57594 0.28106 0.49532 0.38196 0.35879 0.42637 0.28745 0.39325 0.34385 0.26824 0.32205 0.39011 0.46336 0.2707 0.26597 0.52431 0.42753 0.34916 0.35069 0.66775 0.30909 0.27995 0.45995 0.26034 0.2898 0.41127 0.28766 0.36573 0.27728 0.3603 0.36335 0.45603 0.23599 0.29151 0.40303 0.25682 0.5468 0.26647 0.52975 0.34822 0.40401 0.27487 0.38527 0.33519 0.46199 0.42579 0.78734 1.4993 0.37802 0.35894 0.43766 0.71058 0.32844 0.32228 0.50795 0.19003 0.25535 0.23705 0.52191 0.60696 0.63776 0.30861 0.32469 0.21135 0.45163 0.44894 0.45787 0.49995 0.35052 0.24407 0.33327 0.21933 0.59875 0.38825 0.34528 0.49925 0.71071 0.59081 0.5261 0.28901 0.22582 0.34447 0.70153 0.20041 0.75654 0.36423 0.15797 0.40912 0.50532 0.26546 0.33701 0.30286 0.39472 0.44258 0.28699 0.51454 0.38174 0.73436 0.82466 0.34339 0.43248 0.40336 0.53996 0.47169 0.33817 0.54714 0.41373 0.48534 0.65806 0.36958 0.29115 0.52859 0.2055 0.62665 0.23923 0.29208 0.41594 Not applicable Not applicable Acetoacetate_2 0.11067 0.076133 0.091596 0.16333 0.13109 0.087533 0.096243 0.12831 0.10139 0.13464 0.098734 0.127 0.079723 0.10091 0.096143 0.11059 0.11024 0.077522 0.088588 0.15117 0.089001 0.061205 0.094091 0.10666 0.10751 0.13398 0.12858 0.13092 0.16281 0.11763 0.084982 0.081429 0.11637 0.13162 0.12387 0.10162 0.099839 0.064997 0.10808 0.10025 0.088302 0.089989 0.096617 0.087751 0.12032 0.084819 0.1141 0.10438 0.089057 0.12705 0.077997 0.081388 0.11919 0.084521 0.15703 0.11909 0.1272 0.098502 0.13832 0.087401 0.10463 0.16148 0.18132 0.11145 0.097998 0.091157 0.093394 0.096034 0.10122 0.12413 0.073596 0.11025 0.11249 0.091828 0.11742 0.098739 0.1053 0.098424 0.10855 0.12591 0.096106 0.38536 0.11579 0.10701 0.081854 0.056345 0.15315 0.17018 0.18771 0.11092 0.090739 0.16844 0.15153 0.097051 0.08169 0.097157 0.11349 0.094755 0.098015 0.10495 0.082285 0.12096 0.10773 0.11383 0.12998 0.12001 0.10957 0.096914 0.099782 0.10025 0.11092 0.11828 0.098821 0.10564 0.084662 0.11729 0.10621 0.11344 0.099092 0.11272 0.076493 0.13518 0.10321 0.099047 0.12239 0.11484 0.10403 0.095895 0.10397 0.098317 0.087331 0.066232 0.10356 0.08973 0.093871 0.13034 0.09972 0.097947 0.15861 0.12201 0.090514 0.11449 0.088592 0.092393 0.11227 0.080729 0.11656 0.13957 0.1384 0.095035 0.093364 0.093397 0.11946 0.094772 0.095164 0.11884 0.10726 0.16341 0.079183 0.082115 0.085243 0.11037 0.087638 0.11925 0.084962 0.11097 0.087263 0.11035 0.1011 0.091748 0.10766 0.093206 0.076485 0.097189 0.092126 0.28294 0.10557 0.14184 0.087914 0.12909 0.11108 0.13065 0.49347 0.19436 0.3574 1.2375 0.34928 0.14172 0.095253 0.11387 0.1238 0.09434 0.091569 0.10164 0.29019 0.12662 0.085712 0.12148 0.20462 0.14624 0.083032 0.15031 0.14542 0.093114 0.2177 0.11525 0.21519 0.089934 0.076092 0.12322 0.088675 0.47321 0.16672 0.086637 0.099621 0.37108 0.07981 0.10551 0.088573 0.07217 0.23831 0.12212 0.1131 0.11797 0.090114 0.070325 0.16402 0.12309 0.094761 0.13586 0.15091 0.17637 0.09316 0.097274 0.16035 0.1848 0.52683 0.45233 0.12048 0.80158 0.16852 0.3479 0.25455 0.14174 0.21639 0.14622 0.13945 0.16364 0.12089 0.23056 0.10722 0.13879 0.18868 0.15151 0.11735 0.1434 Not applicable Not applicable 4-hydroxyphenylacetate (4-HPA)_1 0.11067 0.076133 0.091596 0.16333 0.13109 0.087533 0.096243 0.12831 0.10139 0.13464 0.098734 0.127 0.079723 0.10091 0.096143 0.11059 0.11024 0.077522 0.088588 0.15117 0.089001 0.061205 0.094091 0.10666 0.10751 0.13398 0.12858 0.13092 0.16281 0.11763 0.084982 0.081429 0.11637 0.13162 0.12387 0.10162 0.099839 0.064997 0.10808 0.10025 0.088302 0.089989 0.096617 0.087751 0.12032 0.084819 0.1141 0.10438 0.089057 0.12705 0.077997 0.081388 0.11919 0.084521 0.15703 0.11909 0.1272 0.098502 0.13832 0.087401 0.10463 0.16148 0.18132 0.11145 0.097998 0.091157 0.093394 0.096034 0.10122 0.12413 0.073596 0.11025 0.11249 0.091828 0.11742 0.098739 0.1053 0.098424 0.10855 0.12591 0.096106 0.38536 0.11579 0.10701 0.081854 0.056345 0.15315 0.17018 0.18771 0.11092 0.090739 0.16844 0.15153 0.097051 0.08169 0.097157 0.11349 0.094755 0.098015 0.10495 0.082285 0.12096 0.10773 0.11383 0.12998 0.12001 0.10957 0.096914 0.099782 0.10025 0.11092 0.11828 0.098821 0.10564 0.084662 0.11729 0.10621 0.11344 0.099092 0.11272 0.076493 0.13518 0.10321 0.099047 0.12239 0.11484 0.10403 0.095895 0.10397 0.098317 0.087331 0.066232 0.10356 0.08973 0.093871 0.13034 0.09972 0.097947 0.15861 0.12201 0.090514 0.11449 0.088592 0.092393 0.11227 0.080729 0.11656 0.13957 0.1384 0.095035 0.093364 0.093397 0.11946 0.094772 0.095164 0.11884 0.10726 0.16341 0.079183 0.082115 0.085243 0.11037 0.087638 0.11925 0.084962 0.11097 0.087263 0.11035 0.1011 0.091748 0.10766 0.093206 0.076485 0.097189 0.092126 0.28294 0.10557 0.14184 0.087914 0.12909 0.11108 0.13065 0.49347 0.19436 0.3574 1.2375 0.34928 0.14172 0.095253 0.11387 0.1238 0.09434 0.091569 0.10164 0.29019 0.12662 0.085712 0.12148 0.20462 0.14624 0.083032 0.15031 0.14542 0.093114 0.2177 0.11525 0.21519 0.089934 0.076092 0.12322 0.088675 0.47321 0.16672 0.086637 0.099621 0.37108 0.07981 0.10551 0.088573 0.07217 0.23831 0.12212 0.1131 0.11797 0.090114 0.070325 0.16402 0.12309 0.094761 0.13586 0.15091 0.17637 0.09316 0.097274 0.16035 0.1848 0.52683 0.45233 0.12048 0.80158 0.16852 0.3479 0.25455 0.14174 0.21639 0.14622 0.13945 0.16364 0.12089 0.23056 0.10722 0.13879 0.18868 0.15151 0.11735 0.1434 Not applicable Not applicable Glycine 0.46098 0.2809 0.44757 0.35898 0.29255 0.23249 0.25059 0.29719 0.35373 0.58331 0.36291 0.34549 0.27323 0.40606 0.77858 0.34454 0.28531 0.23999 0.23139 0.27434 0.3564 0.27909 0.32802 0.64557 0.20755 0.52093 0.40822 0.32839 0.45691 0.22331 0.33365 0.47996 0.25252 0.37252 0.56937 0.26781 0.30996 0.48436 0.33666 0.33905 0.24433 0.23158 0.27343 0.28644 0.2004 0.35575 0.39853 0.3739 0.27653 0.40169 0.29296 0.22533 0.47662 0.25501 0.35068 0.27919 0.35857 0.34476 0.28083 0.41015 0.4664 0.31242 0.25414 0.24874 0.35893 0.43442 0.29971 0.33816 0.28423 0.29531 0.43514 0.29074 0.21444 0.24928 0.53347 0.34693 0.36401 0.31713 0.52577 0.53202 0.18657 0.87632 0.34753 0.45606 0.20189 0.14534 0.3529 0.30023 0.78004 0.38995 0.31536 0.19928 0.22276 0.35518 0.275 0.37969 0.34123 0.27539 0.30854 0.71466 0.30646 0.27021 0.36349 0.3601 0.27325 0.39522 0.41512 0.6158 0.56806 0.27307 0.41302 0.32361 0.46946 0.3036 0.31008 0.28645 0.6386 0.29731 0.51066 0.38782 0.22763 0.78386 0.41515 0.67724 0.30031 0.35892 0.45289 0.22477 0.52309 0.29921 0.30835 0.30882 0.47774 0.2569 0.32856 0.44683 0.38616 0.31522 0.75606 0.39595 0.26049 0.52378 0.25518 0.28074 0.43892 0.28099 0.44074 0.35931 0.31901 0.3901 0.29575 0.40971 0.21025 0.29622 0.29268 0.27642 0.31177 0.53947 0.42083 0.35536 0.20994 0.42689 0.24561 0.40789 0.23442 0.24209 0.36554 1.2851 0.3559 0.71047 0.91258 0.61622 0.33044 0.3311 0.31911 0.57319 0.37312 0.35417 0.31489 0.61232 0.60413 0.47509 0.24491 0.70474 0.71707 0.64461 0.27381 3.2067 0.3301 0.25658 0.34107 0.28314 0.35887 0.47102 0.29796 0.26244 0.22496 0.49075 0.72761 0.57633 0.44094 0.36182 1.1286 0.28787 0.64671 0.32403 0.42851 0.27314 0.27616 0.25172 0.34873 1.753 0.47768 0.34547 0.35701 0.48554 0.30204 0.72174 0.29052 0.45299 0.47321 0.6739 0.24183 0.43425 0.4197 0.22842 0.97607 0.24918 0.53255 0.28508 0.27908 1.0659 0.28747 0.25471 1.3933 0.25854 0.47244 1.857 0.44979 0.49436 0.83938 0.34052 0.39919 0.72589 0.34872 0.51232 0.59968 0.84915 0.64231 1.3553 0.64734 0.31594 1.1436 0.67972 0.43063 0.53745 Not applicable Not applicable Mannitol_1 4.6655 3.5678 3.2231 5.8854 6.1399 16.417 3.7912 4.7797 14.366 5.8139 4.7786 5.3677 5.4322 3.9382 4.2355 4.0484 4.63 21.651 3.6415 2.681 3.3281 12.636 3.4591 11.785 7.7223 4.3406 3.2764 5.8657 3.7102 4.2533 6.8266 5.7055 2.8717 2.8106 2.8092 3.5236 4.6779 6.2965 6.5514 6.6199 4.3575 6.0447 8.3967 4.2182 3.2537 4.203 15.357 4.31 4.4907 9.5625 7.0092 15.322 13.019 14.595 12.738 4.8491 9.972 4.9792 6.7402 6.2776 4.3328 5.0846 2.6565 4.1937 4.2198 7.0276 4.1481 5.5036 3.7613 10.231 4.477 4.4141 6.0483 5.651 4.4499 6.3964 3.2861 19.81 3.7989 3.1462 4.8435 6.7704 9.9503 0.53846 8.5301 13.271 3.8033 3.7527 6.2125 5.2957 3.8064 23.482 5.939 3.7095 4.86 6.9441 4.0191 2.4342 4.3259 4.9662 4.0916 6.0723 4.8616 4.5691 11.502 4.8414 0.42442 0.43181 0.44475 5.2316 4.0795 9.8728 3.1231 4.7549 3.8374 7.9377 4.3803 3.7308 6.4719 4.2306 6.5785 6.0112 3.0623 3.3156 18.914 6.1114 4.025 5.7386 18.53 7.3341 5.1344 6.1589 5.1401 7.7999 4.701 4.2017 3.8318 9.3837 4.8717 4.546 16.252 5.749 5.3446 8.5341 4.6824 5.1491 4.5681 2.8488 7.692 4.2253 5.3629 5.7783 7.2614 5.0432 4.4142 8.0536 6.3467 13.86 5.3859 6.9537 5.4243 11.455 7.3845 5.2341 4.4811 11.707 3.5906 14.348 5.5069 17.242 5.3832 8.4336 7.3648 14.123 7.9482 3.551 4.2061 4.6419 9.4 2.5116 3.2881 2.7012 2.7198 5.7136 2.4221 3.5427 4.2969 3.1064 8.2892 3.2994 3.5024 4.8293 2.518 3.9108 5.0473 7.1498 0.51719 3.765 3.3019 5.0583 5.9919 4.5954 9.255 4.6644 3.1621 4.9546 5.1569 3.4653 11.265 4.9724 3.0612 2.5384 3.3995 2.3711 2.5904 3.0603 10.285 4.6405 3.3903 11.928 3.8591 4.2753 4.4406 3.0722 5.2042 4.2163 3.1376 3.768 15.805 2.7647 3.8241 2.8962 5.059 2.3117 2.8064 2.1434 0.40766 9.9166 4.9418 0.48596 3.1476 7.0386 5.5678 0.46858 6.9864 4.0101 0.78678 25.971 4.0088 0.36631 4.8469 7.6586 3.5324 4.1541 4.6624 10.332 Not applicable Not applicable Mannitol_2 4.2783 3.3061 3.04 5.2159 6.0152 12.195 3.5298 4.6655 11.784 4.6965 4.5129 5.4002 5.2411 3.6357 4.0184 3.4094 4.4829 20.281 3.4681 2.4237 2.688 10.683 3.1058 10.295 7.0379 4.5306 2.8546 5.5295 3.0848 4.9321 6.3858 5.5981 2.8091 2.6023 2.2561 3.6673 4.6021 6.0559 5.9183 6.5752 4.3856 5.6949 7.4171 4.1635 3.031 3.8064 13.638 4.0785 4.0354 7.2961 6.3313 13.351 9.7981 12.576 11.629 4.6746 11.56 4.7813 5.6053 5.1593 3.9976 4.4663 2.5671 3.801 4.4001 6.5975 4.3743 5.6301 3.9616 8.0948 4.0947 4.1813 4.7589 5.4582 4.7322 6.6699 3.0598 16.148 3.4701 2.9906 4.9016 6.3904 11.022 0.51588 5.5845 11.496 3.5615 3.4607 5.3247 5.3467 3.8 22.168 5.4159 3.0606 4.6695 5.2766 3.8767 2.1089 4.4703 4.9593 4.0448 6.294 5.0413 4.5966 8.5093 4.6039 0.42101 0.39104 0.43352 4.9073 3.7261 8.2114 3.1053 5.2522 4.0975 8.2864 3.826 3.4083 5.1187 3.9766 6.2489 5.7369 2.9124 2.9331 14.779 5.2148 3.856 5.1928 14.907 6.7491 4.9192 5.0195 4.9689 6.6494 4.6933 3.5961 3.34 8.3008 4.3058 4.0009 13.385 5.1809 4.5291 7.2799 4.351 4.3042 3.9039 2.7706 6.2166 4.0274 5.1525 5.3517 6.5665 5.4557 3.8635 7.0617 5.5421 12.184 6.0422 5.1337 5.5133 10.173 7.0436 5.2323 3.9881 9.9913 3.5665 11.41 5.3642 13.752 5.186 8.2589 7.0577 12.181 9.1529 3.6517 3.9893 4.6874 8.0596 2.5047 2.5942 3.0201 3.0319 5.8165 2.6141 3.4728 4.5808 2.8342 7.2686 3.3931 3.3719 4.4583 2.4237 3.8859 5.3944 8.0089 0.53126 3.2212 3.1329 4.8118 4.61 4.4453 6.481 4.6455 2.7875 4.7077 4.5099 3.4648 9.3425 4.4475 2.7997 2.4318 3.023 2.256 2.3931 2.8765 9.0676 4.6521 3.2464 10.052 3.8675 4.2785 4.3223 3.126 5.5966 4.0166 3.2795 3.8167 14.551 2.2615 3.8668 2.6938 4.8589 2.2861 2.5896 2.2155 0.41673 10.867 5.1126 0.5356 3.3209 6.3427 4.1877 0.49496 5.6645 3.9149 1.755 20.479 3.3603 0.36445 4.9287 8.0549 3.5627 3.8403 4.7543 9.7497 Not applicable Not applicable Creatine 0.35949 0.24048 0.24011 0.25436 0.23777 0.23166 0.18007 0.23197 0.49743 0.25673 0.19611 0.20233 0.19372 0.18163 0.21743 0.20859 0.28958 0.31744 0.14778 0.23306 0.23956 0.15536 0.17558 0.27704 0.75553 0.48247 0.27406 0.25385 0.24217 0.22016 0.31162 0.99016 0.17121 0.18783 0.21948 0.30269 0.21797 0.37001 0.29818 0.25962 0.19884 0.2149 0.33198 0.25315 0.15597 0.20564 0.28645 0.24978 0.18899 0.20862 0.27721 0.15108 0.25012 0.19768 0.36033 0.27963 0.27207 0.21371 0.29424 0.21566 0.21187 0.29885 0.20023 0.26829 0.24934 0.41888 0.25081 0.21577 0.19744 0.26902 0.25642 0.26117 0.24136 0.36125 0.23249 0.40821 0.22222 0.37875 0.2485 0.36943 0.18216 0.4939 0.25448 0.22992 0.20004 0.18286 0.21287 0.16175 0.26371 0.229 0.21488 0.50288 0.34709 0.30621 0.25508 0.23969 0.24894 0.22002 0.22928 0.37118 0.23446 0.30632 0.38751 0.25142 0.20823 0.25427 0.20476 0.39986 0.16508 0.2384 0.15377 0.27238 0.24953 0.39837 0.45609 0.2509 0.32293 0.23505 0.24331 0.46486 0.22602 0.25116 0.53517 0.24894 0.23815 0.69065 0.27221 0.24545 0.85271 0.42042 0.26879 0.16346 0.26408 0.23545 0.26069 0.21783 0.1523 0.26158 0.35782 0.22004 0.068989 0.27067 0.24585 0.33628 0.25686 0.18796 0.21322 0.27715 0.31974 0.38881 0.2582 0.21798 0.25395 0.24021 0.27034 0.27786 0.3072 0.38745 0.23364 0.23075 0.23521 0.30197 0.23611 0.33851 0.21495 0.24657 0.2108 0.25215 0.29252 0.23751 0.25144 0.98654 0.22774 0.19659 0.25509 0.1918 0.48118 0.23576 0.17409 0.22492 0.26833 0.19565 0.24486 0.14096 0.21454 0.15094 0.21052 0.42255 0.45257 0.54052 0.29432 0.34953 0.21154 0.26508 0.16008 0.21396 0.26982 0.23351 0.19987 0.21454 0.20902 0.19737 0.23554 0.22187 0.20334 0.25743 0.22364 0.23926 0.0018654 0.27909 0.22156 0.23377 0.25023 0.2198 0.17654 0.22568 1.0992 0.29832 0.23114 0.023061 0.298 0.223 0.29336 0.24689 0.25737 0.25491 0.25285 0.93881 0.65215 0.49294 0.24027 0.29184 0.24422 0.49356 0.58402 0.95548 0.21052 0.20405 0.25181 0.22764 0.18862 0.2124 0.25766 0.2832 0.84435 0.23062 0.17086 0.29277 0.21615 1.223 0.29157 0.51029 0.24962 0.1939 0.49522 0.32465 Not applicable Not applicable Glycolate 0.24435 0.2369 0.27023 0.2589 0.22103 0.1367 0.27243 0.21819 0.16439 0.32108 0.23502 0.23966 0.18236 0.2636 0.38431 0.35321 0.23915 0.19097 0.1831 0.27979 0.24422 0.11672 0.19548 0.24868 0.31913 0.31169 0.21966 0.1645 0.3136 0.20247 0.36003 0.22621 0.19335 0.26678 0.24306 0.27126 0.19322 0.2688 0.26464 0.27523 0.18247 0.21058 0.2334 0.38408 0.19 0.28773 0.23014 0.22266 0.23535 0.16692 0.12914 0.078441 0.14697 0.12808 0.32357 0.34942 0.37139 0.19864 0.21868 0.24993 0.21083 0.30692 0.24297 0.22912 0.30007 0.20868 0.24882 0.21423 0.29493 0.1751 0.19352 0.26332 0.246 0.19871 0.25128 0.31884 0.30463 0.13243 0.216 0.25297 0.2146 0.23583 0.32417 0.41991 0.20974 0.11347 0.24301 0.20457 0.25456 0.27266 0.30173 0.34288 0.27165 0.3743 0.22719 0.24489 0.2379 0.33908 0.2511 0.32484 0.25019 0.2875 0.35483 0.31757 0.19661 0.32868 0.27601 0.32533 0.24671 0.23653 0.16956 0.13183 0.37303 0.25198 0.27837 0.34802 0.24587 0.32717 0.27666 0.24183 0.25165 0.39787 0.23337 0.2889 0.13711 0.28506 0.17235 0.24402 0.18361 0.18188 0.2288 1.103 0.21831 0.22992 0.29224 0.29447 0.23568 0.22539 0.23385 0.21151 0.081489 0.28271 0.19819 0.32286 0.22301 0.25069 0.28233 0.28158 0.18464 0.24367 0.21669 0.32759 0.30773 0.2144 0.25157 0.31387 0.1716 0.2328 0.23652 0.27282 0.17487 0.27355 0.22976 0.23333 0.22697 0.15731 0.27394 0.15459 0.20192 0.2668 0.2568 0.30162 0.23474 0.14453 0.31326 0.30528 0.2984 0.24556 0.091958 0.3273 0.24949 0.1835 0.18455 0.14652 0.25215 0.22946 0.22169 0.4079 0.14674 0.29215 0.24708 0.23487 0.24337 0.20024 0.20573 0.19192 0.34355 0.29899 0.18775 0.22321 0.24541 0.34307 0.28797 0.20158 0.18382 0.22808 0.26641 0.15429 -0.017766 0.26551 0.23257 0.36183 0.22838 0.17887 0.23393 0.281 0.17139 0.29388 0.20971 -0.0022207 0.27592 0.27542 0.29211 0.21248 0.29099 0.29041 0.21873 0.2351 0.25418 0.20518 0.25704 0.36101 0.29951 0.21823 0.36085 0.22786 0.255 0.21123 0.24369 0.26645 0.18162 0.19368 0.2442 0.27751 0.21555 0.243 0.20396 0.14448 0.17706 0.34261 0.31323 0.20128 0.2929 0.22339 0.31908 0.24153 Not applicable Not applicable Hippurate_1 0.81448 1.8801 1.3079 0.65183 1.0902 0.79647 0.65477 1.1556 0.89907 0.7939 1.5077 1.2557 0.94617 1.575 0.54507 0.76494 0.91633 0.90729 0.70565 2.7143 1.1776 0.26068 1.31 0.95447 0.87751 0.59037 1.2217 0.93454 1.0742 0.69736 1.0882 1.3146 0.98967 1.078 1.5114 0.81708 0.77795 0.55235 0.8782 0.72525 2.4006 1.3716 0.90508 0.87194 1.0561 1.3935 3.1587 0.94736 0.96 0.67925 0.379 0.43518 0.82172 0.43685 2.4388 2.243 0.55617 1.0341 0.49605 0.50565 1.0142 1.411 1.0873 1.2511 0.81061 0.6422 0.53011 0.90901 1.2265 0.98192 1.1352 1.4479 1.004 1.1554 0.72423 0.95659 0.88038 0.65572 1.6979 1.276 2.0371 0.8796 0.4005 0.74446 0.92582 0.73654 3.1542 4.6225 1.0784 0.50537 0.82998 0.98728 0.80062 3.658 0.89996 0.74937 0.77431 1.1839 0.73026 1.1439 1.6466 2.1533 0.43502 0.75714 0.5068 0.75841 1.5909 1.3083 1.4219 3.8783 1.7161 0.48108 0.59834 1.0416 0.59166 2.1468 1.6992 1.5385 1.2784 0.97749 1.2533 0.50965 0.79253 1.8786 0.49197 0.5844 0.68106 0.47589 0.37981 0.73783 1.9635 1.7014 0.79868 0.69647 2.087 0.71343 1.0753 0.55922 0.6586 1.0964 0.50239 1.0226 1.3425 0.78333 0.63824 0.95136 0.82602 1.4507 0.98207 0.95219 0.94738 1.345 0.65879 0.96122 1.5054 0.90114 0.77651 0.67423 0.55624 0.46446 0.89536 1.8871 1.3809 0.98636 1.2065 0.96778 0.74761 0.34899 1.1196 0.63304 1.6584 0.80491 1.5056 0.40202 0.44549 0.36625 0.72537 0.45701 0.23347 0.511 0.44703 0.53397 1.2639 0.50505 0.34218 0.56382 0.44427 0.78587 0.47749 0.57249 0.62359 0.74095 0.70581 0.6369 0.3577 0.3224 0.64789 0.99848 0.58198 0.49741 0.46216 0.49003 0.87202 0.45372 0.5368 0.76053 0.8607 0.76708 -0.025943 0.7518 0.46114 0.60831 2.3205 0.34065 1.1667 0.64573 0.33451 0.53793 0.36917 -0.0075072 0.54372 0.3954 0.50536 0.56158 0.71231 1.5134 0.79909 0.88957 2.16 0.55282 0.70875 0.46369 0.39017 0.63097 0.57117 1.2629 0.49932 0.38604 0.39633 0.37036 0.35804 0.42285 0.50137 0.93605 0.45858 0.52416 0.33014 0.39521 0.37095 0.43691 0.42689 0.33302 0.46837 0.49243 0.51143 0.38635 Not applicable Not applicable Hydroxyhippurate 0.81448 1.8801 1.3079 0.65183 1.0902 0.79647 0.65477 1.1556 0.89907 0.7939 1.5077 1.2557 0.94617 1.575 0.54507 0.76494 0.91633 0.90729 0.70565 2.7143 1.1776 0.26068 1.31 0.95447 0.87751 0.59037 1.2217 0.93454 1.0742 0.69736 1.0882 1.3146 0.98967 1.078 1.5114 0.81708 0.77795 0.55235 0.8782 0.72525 2.4006 1.3716 0.90508 0.87194 1.0561 1.3935 3.1587 0.94736 0.96 0.67925 0.379 0.43518 0.82172 0.43685 2.4388 2.243 0.55617 1.0341 0.49605 0.50565 1.0142 1.411 1.0873 1.2511 0.81061 0.6422 0.53011 0.90901 1.2265 0.98192 1.1352 1.4479 1.004 1.1554 0.72423 0.95659 0.88038 0.65572 1.6979 1.276 2.0371 0.8796 0.4005 0.74446 0.92582 0.73654 3.1542 4.6225 1.0784 0.50537 0.82998 0.98728 0.80062 3.658 0.89996 0.74937 0.77431 1.1839 0.73026 1.1439 1.6466 2.1533 0.43502 0.75714 0.5068 0.75841 1.5909 1.3083 1.4219 3.8783 1.7161 0.48108 0.59834 1.0416 0.59166 2.1468 1.6992 1.5385 1.2784 0.97749 1.2533 0.50965 0.79253 1.8786 0.49197 0.5844 0.68106 0.47589 0.37981 0.73783 1.9635 1.7014 0.79868 0.69647 2.087 0.71343 1.0753 0.55922 0.6586 1.0964 0.50239 1.0226 1.3425 0.78333 0.63824 0.95136 0.82602 1.4507 0.98207 0.95219 0.94738 1.345 0.65879 0.96122 1.5054 0.90114 0.77651 0.67423 0.55624 0.46446 0.89536 1.8871 1.3809 0.98636 1.2065 0.96778 0.74761 0.34899 1.1196 0.63304 1.6584 0.80491 1.5056 0.40202 0.44549 0.36625 0.72537 0.45701 0.23347 0.511 0.44703 0.53397 1.2639 0.50505 0.34218 0.56382 0.44427 0.78587 0.47749 0.57249 0.62359 0.74095 0.70581 0.6369 0.3577 0.3224 0.64789 0.99848 0.58198 0.49741 0.46216 0.49003 0.87202 0.45372 0.5368 0.76053 0.8607 0.76708 -0.025943 0.7518 0.46114 0.60831 2.3205 0.34065 1.1667 0.64573 0.33451 0.53793 0.36917 -0.0075072 0.54372 0.3954 0.50536 0.56158 0.71231 1.5134 0.79909 0.88957 2.16 0.55282 0.70875 0.46369 0.39017 0.63097 0.57117 1.2629 0.49932 0.38604 0.39633 0.37036 0.35804 0.42285 0.50137 0.93605 0.45858 0.52416 0.33014 0.39521 0.37095 0.43691 0.42689 0.33302 0.46837 0.49243 0.51143 0.38635 Not applicable Not applicable Tartrate 0.25532 0.042476 0.083767 0.10358 0.036804 0.027931 0.048311 0.10444 0.024638 0.042138 0.065006 0.13678 0.040694 0.10031 0.056274 0.046368 0.042775 0.041934 0.05084 0.061405 0.053633 -0.018818 0.043985 0.041204 0.044459 0.047556 0.040433 0.043841 0.12514 0.049099 0.043606 0.041669 0.04248 0.049951 0.14398 0.050234 0.17624 0.040055 0.042843 0.044092 0.050336 0.039227 0.042831 0.046368 0.045526 0.042559 0.033867 0.040346 0.044833 0.029123 0.023036 -0.00374 0.032234 0.011704 0.071471 0.043356 0.033774 0.12059 0.046755 0.039128 0.050577 0.31532 0.063981 0.05128 0.051067 0.037852 0.04589 0.10963 0.051652 0.037991 0.044233 0.050702 0.038214 0.054634 0.056433 0.05601 0.048428 0.038011 0.26425 0.044446 0.13269 0.037102 0.048223 0.044921 0.041985 0.014473 0.046442 0.041243 0.047112 0.041195 0.081083 0.13801 0.15941 0.048225 0.076185 0.047491 0.053821 0.055091 0.046487 0.039879 0.048216 0.24823 0.043869 0.055401 0.029967 0.047147 0.061269 0.038988 0.051906 0.056507 0.043873 0.019654 0.058242 0.076554 0.071982 0.0704 0.28577 0.050444 0.041104 0.11094 0.043176 0.03909 0.045685 0.068586 0.17245 0.045001 0.042998 0.037806 0.032356 0.033511 0.040996 0.042621 0.045757 0.077681 0.053058 0.047882 0.057686 0.052545 0.053015 0.18504 -0.015066 0.22904 0.042844 0.039021 0.3136 0.035664 0.03943 0.045365 0.03643 0.15067 0.055569 0.041131 0.049375 0.060086 0.069632 0.052361 0.04419 0.03063 0.043089 0.04138 0.09898 0.063647 0.044227 0.093196 0.042461 0.031802 0.051974 0.037597 0.1146 0.063511 0.043742 0.068567 0.034364 0.016853 0.031487 0.045544 0.070085 0.043855 0.038305 0.057218 0.049423 0.044991 0.051179 0.02217 0.042509 0.045683 0.042397 0.070372 0.13169 0.10606 0.066529 0.047782 0.054494 0.061547 0.038224 0.037561 0.035895 0.053058 0.039984 0.042497 0.038756 0.048957 0.045017 0.038588 0.058303 0.053433 0.06765 0.055463 -0.078371 0.05415 0.055432 0.039183 0.05627 0.055943 0.065134 0.052303 0.024784 0.057702 0.21745 -0.056921 0.074488 0.047245 0.072591 0.054075 0.046808 0.074771 0.056005 0.052671 0.13767 0.10579 0.053394 0.077139 0.048671 0.11815 0.046603 0.071104 0.045299 0.053538 0.049804 0.06086 0.042615 0.051278 0.06044 0.052695 0.039613 0.10237 0.040095 0.025823 0.065934 0.033844 0.044569 0.033787 0.056117 0.048144 0.039687 0.04855 Not applicable Not applicable Unknown 8 (6.07ppm) 0.0062139 0.0044533 0.018136 0.0058626 0.0065411 0.0061607 0.0095504 0.0050971 0.00474 0.0065386 0.0052651 0.0051034 0.0088283 0.0057387 0.0062405 0.0099412 0.0066807 0.0035785 0.004656 0.005432 0.006268 0.0066686 0.0047669 0.0073166 0.0080581 0.0057944 0.0053922 0.0065874 0.0059207 0.0056498 0.0048764 0.0048072 0.0049203 0.010442 0.0054382 0.0071376 0.0060344 0.016962 0.0059208 0.0056856 0.0058042 0.0049711 0.0070846 0.0061737 0.0053756 0.0071248 0.0051945 0.0062318 0.0074311 0.0075618 0.0048811 0.006712 0.0049743 0.0053188 0.0066891 0.0060651 0.0081822 0.0057123 0.0055589 0.006029 0.0053113 0.005569 0.0075934 0.0067243 0.007116 0.0076861 0.0076776 0.006073 0.0057401 0.0044221 0.0070202 0.0062319 0.0064834 0.0096153 0.0056394 0.0064456 0.0058604 0.0026885 0.0047713 0.0063896 0.0059481 0.0072607 0.006286 0.010406 0.0075706 0.0060963 0.006381 0.006631 0.0066754 0.0061187 0.0077651 0.0022559 0.0059607 0.0072908 0.0072109 0.0058169 0.0080594 0.0052072 0.0069466 0.0069893 0.0057111 0.0057807 0.0068708 0.0069397 0.0049905 0.0064074 0.0067399 0.007657 0.0050615 0.0074678 0.0059964 0.0046491 0.0062236 0.0070876 0.0073617 0.0053503 0.0055028 0.0080623 0.0071551 0.0062864 0.0076958 0.0070498 0.0051269 0.0065848 0.0046303 0.006706 0.0074139 0.0077251 0.0045932 0.0070351 0.0068221 0.0059983 0.0087406 0.0064684 0.0060131 0.0056678 0.0056624 0.0057004 0.0072779 0.0065546 0.00652 0.0055399 0.0059209 0.0076311 0.0048468 0.0059854 0.0067305 0.0054573 0.0057535 0.0054536 0.0061309 0.007115 0.0071594 0.0070394 0.0051629 0.0090125 0.0065518 0.0064617 0.0068363 0.0062022 0.0061247 0.0063061 0.008055 0.0049329 0.0096509 0.0050179 0.0066462 0.0051921 0.0059008 0.005074 0.0057669 0.0054907 0.0066691 0.0071141 0.00581 0.0054226 0.0062856 0.0071503 0.0066619 0.0076654 0.0057803 0.0061846 0.0035576 0.0062465 0.0094517 0.0060405 0.0063824 0.0055526 0.0087466 0.0072311 0.0073549 0.0053432 0.0074025 0.0074196 0.0058922 0.0056307 0.0057425 0.0070282 0.005894 0.008069 0.0081093 0.0065868 0.0074422 0.0073519 0.0062473 0.0060941 0.0068167 0.0050329 0.0095879 0.0062655 0.0077819 0.0061824 0.0069443 0.0052674 0.0050029 0.0064334 0.010056 0.0085626 0.0050653 0.0099616 0.006419 0.0050504 0.0065877 0.006984 0.0097904 0.0053778 0.0061332 0.0062829 0.0060731 0.0047979 0.0065832 0.0060073 0.0055417 0.0053715 0.0068725 0.0072503 0.0077432 0.0066745 0.0052375 0.0075658 0.006491 0.0057335 0.0064752 0.0085767 0.0071238 0.0051708 0.0079919 0.0052372 0.0045568 0.0080834 0.010975 0.0066339 0.0076109 0.0099922 0.0067029 0.0062513 Not applicable Not applicable Unknown 9 (6.18ppm) 0.0025063 0.0030737 0.0033556 0.0027619 0.0025833 0.003624 0.0038196 0.0026317 0.0019038 0.00324 0.0028277 0.0027935 0.0035258 0.003265 0.0027346 0.0055511 0.0025977 0.00032061 0.0023573 0.0042036 0.0026089 0.0045644 0.0020281 0.0024354 0.0038138 0.001953 0.003129 0.0031087 0.0026728 0.0022482 0.0024776 0.0024405 0.0027686 0.0039611 0.0029424 0.0032756 0.003375 0.0045128 0.0028225 0.0026379 0.0028953 0.002884 0.0030803 0.0023051 0.0026087 0.0032452 0.0010824 0.0067675 0.0032854 0.0034386 0.0042566 0.0047237 0.0025862 0.00312 -0.003234 0.0027749 0.0041109 0.0029591 0.0021338 0.0025173 0.0022999 0.0024673 0.0025753 0.0032709 0.0028852 0.0030592 0.0035869 0.002629 0.0032146 0.0029878 0.003132 0.0036079 0.0033439 0.0037716 0.0027176 0.0031239 0.0025491 0.0017703 0.0023893 0.0027971 0.0030786 0.002627 0.0040703 0.0045655 0.0034138 0.0038362 0.0035999 0.0027657 0.0032587 0.0015217 0.0023899 0.0036121 0.0027818 0.0031466 0.0026581 0.0025707 0.0028463 0.0026495 0.0031186 0.0025855 0.0026405 0.0024909 0.0027773 0.0030262 0.0022915 0.0025016 0.0030017 0.0041482 0.0029347 0.0042777 0.0028033 0.0038278 0.0025416 0.0027417 0.0033253 0.002692 0.0024659 0.002918 0.0038184 0.0023224 0.0055061 0.0033053 0.0020633 0.0024913 0.0012622 0.0025529 0.0031989 0.0038525 0.00066498 0.0024171 0.0027058 0.0040002 0.002562 0.0022811 0.0029823 0.0025376 0.0033493 0.0022374 0.0021396 0.0015367 0.0054489 0.0022536 0.0025497 0.0032043 0.0022253 0.0034888 0.003657 0.0025207 0.0034674 0.0032998 0.0031286 0.002903 0.002849 0.0025143 0.0024863 0.0027325 0.0031832 0.0035232 0.0032733 0.0033546 0.0026382 0.0026689 0.0026419 0.0025968 0.0030567 0.0023059 0.0018185 0.0024474 0.0029917 0.0013738 0.001875 0.0027687 0.0028726 0.0031457 0.0033538 0.0016005 0.0034855 0.0033369 0.0021098 0.0034754 0.0025503 0.0036816 0.0040664 0.002511 0.0046265 0.0027054 0.0022434 0.0033576 0.0051466 0.0032126 0.0050959 0.0032335 0.0024778 0.0031322 0.002315 0.0026737 0.0030995 0.004177 0.0031319 0.0020575 0.0022329 0.0025801 0.0019675 0.0032494 0.0045493 0.0065165 0.0033508 0.0073008 0.010819 0.0031563 0.0079042 0.0049473 0.0024762 0.0019916 0.027352 0.0011181 0.0048205 0.011618 0.01626 0.0096647 0.0031314 0.0021536 0.0034382 0.0034264 0.0026239 0.0037604 0.0023881 0.0040234 -0.0048088 0.00085427 0.0024775 0.0030893 0.0023479 0.0035706 0.00347 0.0035742 0.003161 0.0027273 0.0021918 0.0067517 0.0027594 0.0023046 0.0026794 0.0039192 0.0034544 0.0021794 0.0036159 0.0041497 0.0021942 0.0035735 0.0035848 0.0022198 0.0026577 0.0032711 0.0028251 0.0018829 Not applicable Not applicable Fumarate 0.0045212 0.006167 0.0048795 0.0061739 0.0028871 0.0020824 0.0031681 0.0036364 0.0021021 0.0029853 0.0045431 0.0068766 0.0053597 0.0036285 0.0029153 0.0035846 0.0035978 0.00017359 0.0042077 0.0061268 0.0035497 0.0033034 0.0046221 0.0016438 0.0026339 0.0030674 0.0043069 0.0046993 0.0030138 0.0038052 0.003124 0.0031763 0.0031737 0.0036648 0.005334 0.0042632 0.0048368 0.013358 0.0029977 0.0034376 0.0031616 0.0032672 0.0030361 0.0023699 0.002955 0.0034115 0.002951 0.0036433 0.003107 0.0032739 0.0052472 0.0024474 0.0019533 0.0024795 -0.00052535 0.0026142 0.0034766 0.0035736 0.0027033 0.0028566 0.0040795 0.0043473 0.0061064 0.0057225 0.0032452 0.0036384 0.0040181 0.0035915 0.0049388 0.0044719 0.0032652 0.0055335 0.0044329 0.003656 0.0031833 0.0052487 0.0031957 0.0052285 0.0040885 0.0050796 0.0033601 0.0042564 0.0026864 0.0034587 0.0024884 0.0026718 0.0043096 0.0036032 0.0068849 0.0020926 0.0034006 -0.0034819 0.0033027 0.0025093 0.0037372 0.0020705 0.0036837 0.0030641 0.0058655 0.0028027 0.0039501 0.0046761 0.0032842 0.0038999 0.0020222 0.0037275 0.0040035 0.0034828 0.0061472 0.0046934 0.0049956 0.0075735 0.0022454 0.0033428 0.0035165 0.0045521 0.0043077 0.0027348 0.0033241 0.0044883 0.0032573 0.0033441 0.0043488 0.0041075 0.00094649 0.0028531 0.0045287 0.0030831 0.0010314 0.0057913 0.0031976 0.002009 0.0028893 0.0024468 0.0057323 0.0028909 0.0029952 0.0024953 0.0024866 0.0040759 0.0046552 0.0051863 0.0031668 0.0027641 0.003422 0.0067316 0.0031163 0.0036935 0.0029764 0.0053627 0.003335 0.0030514 0.0037694 0.0030575 0.0045989 0.0043014 0.0032832 0.0031501 0.0036643 0.0029264 0.0045934 0.0046127 0.0021883 0.0059703 0.0028224 0.0023552 0.0041125 0.002219 0.0047574 0.0015997 0.0027544 0.0028985 0.0031437 0.0019553 0.0043822 0.005076 0.004576 0.0043063 0.0028684 0.0040024 0.0043491 0.0043543 0.0067429 0.0079165 0.0032713 0.007111 0.0051424 0.0092028 0.0042843 0.0034506 0.0049547 0.0049959 0.0032634 0.0024463 0.0054143 0.002483 0.0043148 0.0039556 0.0055273 0.0026094 0.0020082 0.005276 0.0031995 0.0023146 0.0027245 0.0032253 0.0037061 0.0043557 0.0073347 0.0024255 0.0039137 0.0055371 0.0068587 0.0061233 0.0023014 0.0046658 0.0039256 0.0033092 0.0059827 0.0079269 0.003852 0.0037465 0.0056 0.0053224 0.0031698 0.0061129 0.0033807 0.0085665 -0.0022752 0.0021886 0.0051138 0.0083194 0.0041016 0.0064031 0.0028026 0.0071263 0.0036909 0.0042817 0.0024228 0.003893 0.0059175 0.0027637 0.0040187 0.0050781 0.0042691 0.0031674 0.0027344 0.003516 0.0096412 0.0041859 0.0041034 0.0026069 0.002694 0.0060207 0.0054932 0.0022848 Not applicable Not applicable 4-hydroxyphenylacetate (4-HPA)_2 0.043101 0.09042 0.25288 0.18114 0.27073 0.066517 0.079698 0.14522 0.041347 0.048502 0.1077 0.095946 0.18414 0.46017 0.17445 0.045065 0.17259 0.062309 0.096412 0.15803 0.14693 0.046963 0.050516 0.062707 0.066243 0.030752 0.11317 0.3802 0.093363 0.085328 0.11018 0.17028 0.63272 0.1088 0.1554 0.056052 0.10585 0.061441 0.63731 0.06293 0.11598 0.27539 0.34596 0.1314 0.066137 0.087941 0.078488 0.11007 0.26778 0.04356 0.064468 0.04082 0.031263 0.045093 0.066639 0.14062 0.057238 0.27827 0.084148 0.35986 0.11823 0.18564 0.1497 0.10246 0.35576 0.095425 0.22846 0.37097 0.13851 0.077943 0.055226 0.14804 0.07706 0.065795 0.14234 0.086734 0.13786 0.080862 0.15441 0.1416 0.088046 0.20611 0.087626 0.067366 0.047522 0.040026 0.13307 0.099687 0.22015 0.23283 0.17245 0.060881 0.21609 0.28234 0.083228 0.056408 0.10866 0.056532 0.19821 0.075035 0.076482 0.070595 0.048574 0.23626 0.053669 0.16586 0.16331 0.053103 0.063041 0.076121 0.087227 0.049847 0.062048 0.27053 0.080848 0.15105 0.223 0.87492 0.05741 1.0617 0.054501 0.079184 0.16602 0.29978 0.040619 0.12552 0.071855 0.058805 0.061611 0.18504 0.47983 0.36981 0.16743 0.070416 0.072733 0.066511 0.40722 0.18566 0.26319 0.15034 0.049849 0.21875 0.14282 0.088824 0.11187 0.17439 0.32943 0.18116 0.07994 0.12146 0.065634 1.9886 0.095711 0.16635 0.054077 0.08522 0.27501 0.091718 0.061961 0.070979 0.11449 0.35166 0.072123 0.069151 0.35839 0.067681 0.034709 0.061294 0.26292 0.12558 0.42881 0.089006 0.59264 0.050242 0.056504 0.04222 0.22348 0.053708 0.043047 0.26855 0.18464 0.075778 1.3358 2.4262 0.28842 0.1661 2.8823 0.075629 0.033879 0.38769 0.22597 0.069034 0.034684 0.071799 0.053037 0.17433 0.20462 0.10405 0.042462 0.20774 0.10028 0.072645 0.073871 0.070412 0.17645 0.35464 0.42593 0.60894 0.038758 0.13598 0.21642 0.18127 0.13703 0.058936 0.12763 0.091651 0.27962 0.050902 0.11197 0.039322 0.84471 0.20884 0.29663 0.21157 0.062783 0.069872 0.1513 0.11937 0.049805 0.076438 0.15916 0.58417 0.093845 0.31379 0.16498 0.070877 0.073414 4.2004 0.076243 0.13438 0.034956 1.3504 0.089082 0.052518 0.053263 0.23313 2.4422 0.041397 0.055592 0.0433 0.059172 0.071924 0.14179 0.31233 0.11968 0.028912 Not applicable Not applicable Hippurate_2 0.50667 1.5683 0.89282 0.29136 0.60478 0.60879 0.33442 0.76707 0.67393 0.43871 1.1042 0.81554 0.62205 1.0027 0.18023 0.35448 0.60803 0.58199 0.39416 1.1421 0.74385 0.16912 0.97972 0.5522 0.38646 0.30449 0.94204 0.43932 0.57773 0.39611 0.5648 0.46284 0.65994 0.71253 1.1759 0.54793 0.51989 0.46928 0.2643 0.49334 1.8072 1.0184 0.60739 0.51238 0.72293 1.0246 3.0028 0.70266 0.54872 0.43496 0.23261 0.31555 0.53669 0.29625 1.7582 1.4818 0.23006 0.65854 0.26572 0.14873 0.66904 0.87622 0.57212 0.95327 0.36734 0.40876 0.15359 0.41576 0.673 0.74438 0.85626 1.0951 0.59837 0.83621 0.44743 0.69181 0.46871 0.56418 1.3345 0.9024 1.6979 0.66325 0.12029 0.45201 0.69063 0.52207 2.4105 3.6706 0.66456 0.19509 0.56759 0.44217 0.35223 2.7393 0.61905 0.49059 0.41998 0.80822 0.42905 0.72792 1.242 1.6066 0.12664 0.41787 0.35785 0.44766 1.1942 0.80059 0.8747 3.347 1.2773 0.30439 0.28879 0.69554 0.32294 1.6888 1.1812 1.0647 1.0075 0.52544 1.0041 0.25622 0.48193 1.5511 0.30061 0.33651 0.45696 0.3106 0.24054 0.34072 1.3938 1.3637 0.48851 0.4882 1.7534 0.31936 0.36767 0.24106 0.25263 0.75578 0.5091 0.51368 0.81095 0.58581 0.37131 0.58239 0.35422 0.78342 0.70213 0.63459 0.62429 0.88714 0.22868 0.68143 1.0443 0.66583 0.47813 0.48053 0.19387 0.20928 0.48001 1.381 0.96485 0.79386 0.74164 0.73307 0.4487 0.1598 0.78757 0.44238 1.2146 0.58152 0.97264 0.20116 0.1719 0.10553 0.43773 0.19819 0.055227 0.13843 0.22467 0.28263 1.0182 0.39618 0.12759 0.25617 0.18241 0.4172 0.30622 0.1549 0.24551 0.48464 0.40717 0.29164 0.10018 0.086857 0.2792 0.66442 0.31511 0.20458 0.1842 0.11443 0.69428 0.16592 0.42748 0.41437 0.54703 0.42886 0.074944 0.39319 0.11728 0.28005 1.7125 0.11433 0.49733 0.30549 0.072868 0.25225 0.096421 0.038091 0.20586 0.10908 0.22933 0.1597 0.41538 1.1234 0.25851 0.52283 1.5169 0.2348 0.40177 0.10214 0.1553 0.32159 0.20225 1.0067 0.13427 0.095579 0.1183 0.076675 0.10753 0.17199 0.13344 0.56477 0.12273 0.18339 0.10621 0.11625 0.082118 0.074544 0.13639 0.14074 0.076411 0.42402 0.12596 0.09158 Not applicable Not applicable Hippurate_3 0.24537 0.71847 0.43155 0.13565 0.28921 0.31955 0.1671 0.33839 0.32647 0.20547 0.50632 0.37606 0.29255 0.44045 0.099733 0.17355 0.27962 0.24275 0.18565 0.56538 0.3436 0.076799 0.44811 0.2181 0.18906 0.15241 0.45054 0.2064 0.26246 0.20386 0.26726 0.23298 0.29416 0.32021 0.53215 0.25833 0.24511 0.22995 0.14077 0.23578 0.83927 0.46519 0.23155 0.24456 0.33695 0.46941 1.4595 0.31235 0.25355 0.21932 0.12394 0.1426 0.24911 0.11596 0.59521 0.66569 0.11201 0.30747 0.11865 0.078879 0.31325 0.40824 0.27284 0.42608 0.17145 0.20541 0.073475 0.20244 0.30979 0.33879 0.40223 0.50501 0.31258 0.38217 0.203 0.3219 0.21408 0.30778 0.60359 0.40383 0.8238 0.28155 0.061585 0.216 0.31679 0.19684 1.1126 1.7186 0.30271 0.088736 0.24794 0.17634 0.17143 1.2721 0.28746 0.23571 0.19893 0.38877 0.20875 0.34189 0.57977 0.71084 0.062297 0.20136 0.16723 0.18333 0.52255 0.35629 0.42396 1.554 0.62226 0.15699 0.13321 0.32251 0.16477 0.78343 0.53607 0.52659 0.49882 0.23619 0.46613 0.12126 0.22523 0.71944 0.13381 0.15827 0.21963 0.13528 0.12964 0.17449 0.64776 0.69079 0.24826 0.2473 0.78872 0.16071 0.18703 0.13126 0.10395 0.36042 0.26835 0.24319 0.36478 0.29712 0.2014 0.27149 0.17009 0.36942 0.34048 0.30341 0.30785 0.40812 0.11167 0.28254 0.49402 0.31994 0.21063 0.24336 0.1149 0.11158 0.23598 0.63342 0.43941 0.35451 0.33819 0.37927 0.22115 0.11028 0.35613 0.23143 0.52643 0.27745 0.46545 0.10916 0.087113 0.049458 0.21351 0.099686 0.033471 0.064386 0.11275 0.13861 0.48306 0.18159 0.12282 0.11418 0.077889 0.20612 0.13945 0.15597 0.12615 0.22532 0.18916 0.12737 0.055181 0.046064 0.13708 0.31843 0.15403 0.10184 0.086649 0.059377 0.31423 0.085085 0.13223 0.19599 0.26777 0.21336 0.050192 0.1965 0.056807 0.14388 0.80535 0.057152 0.26013 0.14152 0.034149 0.13987 0.05081 0.033739 0.087396 0.05962 0.11849 0.08233 0.20117 0.50277 0.13818 0.25112 0.66614 0.11518 0.1847 0.040383 0.072738 0.15165 0.087024 0.45988 0.062588 0.045692 0.054767 0.05457 0.047861 0.084562 0.068514 0.2429 0.071492 0.087148 0.051143 0.08038 0.045648 0.035599 0.064985 0.068002 0.04586 0.25234 0.059382 0.051163 Not applicable Not applicable Aminohippurate (Quantification unreliable because of some overlap) 0.23671 0.29179 0.25798 0.41131 0.51385 1.2494 0.34769 0.31687 1.2406 0.14859 0.5388 0.5277 0.43857 0.27938 0.43336 0.39889 0.42913 0.43323 0.29351 0.095209 0.12377 0.31835 0.31861 0.29503 0.21977 0.39333 0.23238 0.42245 0.15046 0.48057 0.59315 0.41782 0.25865 0.15819 0.20813 0.2695 0.13657 0.50392 0.4784 0.60317 0.46727 0.57023 0.12663 0.38292 0.35135 0.35033 1.4976 0.30967 0.43601 0.2515 0.17522 0.37186 0.33001 0.30905 0.35828 0.5343 0.2568 0.49095 0.16515 0.48121 0.37858 0.14313 0.12126 0.11259 0.14633 0.17354 0.14944 0.17559 0.1539 0.23104 0.3276 0.12834 0.12726 0.17277 0.14965 0.17405 0.15494 0.78916 0.10597 0.11736 0.12429 0.20774 0.27247 0.084721 0.23763 0.36444 0.12681 0.15616 0.13969 0.16182 0.14083 0.5065 0.16509 0.1317 0.43916 0.14045 0.14371 0.11534 0.16453 0.1439 0.14698 0.13205 0.1348 0.36334 0.2582 0.14321 0.087124 0.066364 0.084669 0.16439 0.15071 0.2634 0.15605 0.15722 0.14322 0.2172 0.12952 0.14353 0.1651 0.12322 0.17111 0.20079 0.12344 0.11368 0.39698 0.16865 0.31971 0.43656 1.4245 0.70783 0.4569 0.38591 0.31257 0.60314 0.49681 0.42203 0.31118 0.85257 0.4165 0.46097 1.6339 0.53013 0.40539 0.63049 0.40632 0.41924 0.36164 0.3221 0.73733 0.4357 0.44445 0.48512 0.6348 0.3597 0.41977 0.61772 0.17178 1.2235 0.5129 0.5526 0.48992 1.1604 0.86244 0.11019 0.4183 0.80814 0.35589 0.91269 0.33178 1.2114 0.51564 0.62925 0.58811 1.1668 0.22761 0.172 0.12493 0.1441 0.2635 0.14487 0.14385 0.11 0.11463 0.11371 0.15938 0.15387 0.11371 0.089312 0.20831 0.12785 0.1571 0.15152 0.13388 0.14955 0.16394 0.1775 0.057068 0.11945 0.10462 0.18807 0.14984 0.16339 0.20113 0.14496 0.13477 0.1343 0.1232 0.1073 0.29021 0.15032 0.12804 0.11361 0.11421 0.099704 0.10156 0.14272 0.23565 0.15861 0.086827 0.27405 0.13298 0.11184 0.11245 0.11505 0.17219 0.095481 0.1372 0.1073 0.39623 0.10785 0.13294 0.094041 0.13178 0.093065 0.12936 0.082182 0.089689 0.29647 0.10422 0.1128 0.12383 0.19014 0.16098 0.11282 0.17822 0.11102 0.091304 0.53504 0.065737 0.073066 0.16601 0.087604 0.13371 0.15858 0.14828 0.21228 Not applicable Not applicable Indoxylsulfate 0.047097 0.10953 0.049892 0.038009 0.04166 0.051178 0.12844 0.081869 0.047863 0.080353 0.099267 0.085369 0.042498 0.060471 0.044478 0.060319 0.045527 0.046202 0.069876 0.051637 0.053767 0.032333 0.041188 0.08005 0.065443 0.058527 0.10836 0.062926 0.065533 0.15418 0.042746 0.10042 0.077729 0.075 0.072407 0.048702 0.033102 0.15589 0.065641 0.046592 0.058711 0.066961 0.040751 0.073143 0.050531 0.072246 0.071348 0.073966 0.07315 0.027654 0.094025 0.047237 0.075931 0.032221 0.081835 0.055576 0.071602 0.065053 0.064502 0.089751 0.099492 0.034603 0.061444 0.055074 0.085305 0.070033 0.030672 0.032376 0.037037 0.078895 0.074396 0.060531 0.026166 0.074356 0.043614 0.098193 0.061152 0.1341 0.062329 0.085881 0.059737 0.048179 0.06636 0.079311 0.045279 0.04695 0.083409 0.076576 0.035457 0.027345 0.11328 0.068973 0.054984 0.072229 0.068634 0.045633 0.056247 0.049087 0.055032 0.046031 0.053486 0.052172 0.046241 0.046671 0.062399 0.048805 0.05195 0.053795 0.033713 0.052149 0.063743 0.10444 0.075307 0.056384 0.063207 0.057724 0.060468 0.056716 0.03959 0.041345 0.035257 0.098499 0.069584 0.057019 0.051736 0.06291 0.081141 0.10707 0.095053 0.048602 0.05047 0.12245 0.047183 0.094563 0.055263 0.035863 0.12576 0.095806 0.10788 0.046317 0.044512 0.057178 0.067762 0.10759 0.096655 0.058123 0.041355 0.034768 0.074712 0.071542 0.05359 0.055509 0.040282 0.060484 0.05106 0.046585 0.074986 0.10357 0.0366 0.082622 0.06548 0.036409 0.074969 0.060998 0.053083 0.087726 0.085942 0.062763 0.042416 0.048159 0.086227 0.063243 0.20111 0.060297 0.054668 0.03108 0.080854 0.058822 0.025202 0.074928 0.11196 0.025746 0.085205 0.029287 0.047379 0.044828 0.027145 0.074023 0.044312 0.054347 0.039981 0.082861 0.038099 0.10128 0.029705 0.046494 0.083579 0.03459 0.041369 0.0555 0.028118 0.027531 0.043812 0.047054 0.029573 0.062376 0.027015 0.087421 0.031377 0.070767 0.066025 0.034397 0.042881 0.019859 0.11016 0.041711 0.032891 0.057784 0.0361 0.025701 0.036504 0.11515 0.071207 0.055463 0.068078 0.2157 0.02741 0.11746 0.050058 0.070865 0.049292 0.089309 0.070617 0.13917 0.084095 0.038963 0.040928 0.018396 0.049951 0.031744 0.048342 0.033943 0.034042 0.039487 0.044689 0.049984 0.042664 0.025539 0.020803 0.043411 0.035384 0.073238 0.024435 0.051306 0.082632 0.024687 Not applicable Not applicable Hippurate_4 0.48328 1.6657 1.0324 0.26083 0.68326 0.68863 0.38153 0.7883 0.76633 0.48526 1.2251 0.92986 0.65856 1.0965 0.23284 0.45917 0.63053 0.70956 0.44956 1.1765 0.92083 0.20531 1.0257 0.57779 0.47019 0.33372 1.0689 0.46174 0.51901 0.54183 0.63266 0.45349 0.84516 0.73274 1.1893 0.61975 0.54028 0.57339 0.30152 0.57744 1.9598 1.0482 0.6107 0.60326 0.78987 1.1011 3.2994 0.72827 0.61546 0.52608 0.26606 0.31149 0.56543 0.28802 2.069 1.5052 0.23424 0.72873 0.29123 0.12887 0.70116 0.93672 0.63648 0.97691 0.38828 0.45607 0.15246 0.43048 0.83098 0.79327 0.99917 1.0911 0.68071 0.9606 0.48813 0.75305 0.56473 0.55865 1.5051 0.96801 1.7537 0.71098 0.19279 0.39081 0.70176 0.52425 2.6979 4.679 0.72036 0.17917 0.63312 0.46388 0.32367 2.9402 0.68042 0.55438 0.51658 0.80199 0.46665 0.78697 1.31 1.6687 0.20293 0.4845 0.38747 0.42355 1.2147 0.85343 0.91405 3.4229 1.3939 0.34655 0.30477 0.74824 0.35335 1.6873 1.2051 1.6073 1.1303 0.5385 1.1063 0.25131 0.51296 1.7017 0.32426 0.40685 0.52174 0.33866 0.23825 0.41291 1.5773 2.5276 0.63233 0.53748 1.8373 0.3527 0.36317 0.2248 0.25917 0.84208 0.4886 0.53152 0.90585 0.66124 0.44963 0.5524 0.40952 1.0408 0.79423 0.69444 0.69581 0.99303 0.32332 0.71062 1.0582 0.73169 0.50134 0.44214 0.20292 0.23337 0.51249 1.5165 0.9919 0.77746 0.83434 0.87766 0.49664 0.1381 0.85006 0.45059 1.3553 0.60497 1.0118 0.22042 0.17304 0.092625 0.45584 0.26554 0.070705 0.17722 0.21493 0.30317 1.1623 0.43859 0.14882 0.26559 0.16179 0.45622 0.285 0.16785 0.34703 0.52117 0.3918 0.29369 0.10922 0.07959 0.32309 0.72814 0.40715 0.18556 0.19544 0.099292 0.76035 0.17086 0.43318 0.51232 0.73919 0.49421 0.077354 0.4206 0.11834 0.4089 1.785 0.11392 0.6047 1.0383 0.054519 0.29206 0.075099 0.071838 0.191 0.12322 0.25232 0.17335 0.48981 1.3465 0.32699 0.55663 1.79 0.27616 0.48257 0.081202 0.14524 0.30962 0.20512 1.0401 0.24746 0.065711 0.13009 0.090049 0.10277 0.15356 0.17194 0.61441 0.19788 0.19265 0.089473 0.11554 0.15732 0.19114 0.17946 0.13921 0.071141 0.72663 0.13473 0.070204 Not applicable Not applicable Hypoxanthine_1 0.0078333 0.016558 0.062408 0.034587 0.043769 0.0065569 0.13218 0.015427 0.0053647 0.0066969 0.02122 0.013476 0.026876 0.012158 0.091169 0.024894 0.020098 0.0080843 0.22732 0.022283 0.03094 0.0094859 0.016363 0.013766 0.0198 0.015799 0.0094111 0.015076 0.0072852 0.10755 0.015097 0.015081 0.11417 0.017797 0.012207 0.013543 0.014369 0.011363 0.011648 0.014996 0.015054 0.0075859 0.010088 0.15001 0.027099 0.023093 0.005136 0.0077037 0.015428 0.020498 0.01082 0.01036 0.0094557 0.010955 0.010687 0.013358 0.14005 0.0085706 0.02214 0.016321 0.017549 0.021365 0.022046 0.013967 0.018232 0.011773 0.01166 0.009039 0.090177 0.011335 0.025409 0.016212 0.014439 0.012607 0.01303 0.019942 0.15281 0.008846 0.11331 0.019509 0.0090331 0.012343 0.012412 0.017837 0.01137 0.010541 0.017146 0.017686 0.011553 0.013413 0.10504 0.060681 0.021061 0.010412 0.094543 0.014431 0.1591 0.062598 0.017117 0.032184 0.0093722 0.0089757 0.026744 0.036461 0.013506 0.022423 0.044178 0.030902 0.02326 0.020136 0.015831 0.0068657 0.0084559 0.014517 0.014459 0.0093321 0.0060601 0.010194 0.024237 0.018461 0.16818 0.011306 0.022107 0.0083392 0.0098006 0.01419 0.012374 0.021569 0.012275 0.011128 0.0152 0.01046 0.0063104 0.019468 0.013705 0.011248 0.024998 0.012476 0.01332 0.014364 0.0051386 0.018441 0.023996 0.0088488 0.0039131 0.018686 0.012323 0.018682 0.014738 0.0093165 0.014599 0.019932 0.015838 0.017257 0.01857 0.018164 0.0089154 0.010246 0.017923 0.022371 0.0083114 0.0077274 0.028586 0.012163 0.017625 0.013742 0.028351 0.016897 0.0097881 0.027905 0.020014 0.0062491 0.01711 0.015954 0.019153 0.013937 0.0086517 0.011827 0.018709 0.023682 0.0093784 0.014253 0.0098416 0.01926 0.03535 0.017913 0.012183 0.0045019 0.0052914 0.0078439 0.060674 0.0066012 0.010282 0.0089565 0.010923 0.0083799 0.011589 0.0056473 0.0098668 0.013446 0.012598 0.012239 0.0096277 0.0093058 0.011481 0.028023 0.021957 0.019025 0.0074441 0.010994 0.011125 0.015678 0.018803 0.014461 0.0071893 0.0089863 0.024789 0.15238 0.018644 0.007633 0.0071851 0.0082884 0.0064185 0.01473 0.010207 0.0058456 0.18263 0.0073095 0.0054627 0.0044621 0.006284 0.010445 0.01171 0.0076925 0.017962 0.0075796 0.01077 0.027699 0.012592 0.02797 0.013482 0.039105 0.01649 0.022295 0.012951 0.0076787 0.029499 0.006081 0.012182 0.026331 0.015065 0.011318 0.01355 0.025243 0.0091376 0.013124 Not applicable Not applicable Hypoxanthine_2 0.015063 0.014049 0.093566 0.023566 0.022735 0.0088678 0.12166 0.01224 0.011539 0.007328 0.015108 0.014049 0.034476 0.023481 0.013259 0.029284 0.023454 0.009487 0.037612 0.0081923 0.27787 0.010087 0.015293 0.013849 0.02184 0.021964 0.011313 0.027376 0.008724 0.01895 0.012539 0.010385 0.014009 0.014117 0.022327 0.01486 0.038431 0.010274 0.038383 0.015167 0.013147 0.011805 0.016178 0.023561 0.028004 0.023598 0.011817 0.017085 0.031292 0.027344 0.013258 0.0093569 0.012021 0.0078244 0.011252 0.015044 0.076555 0.0097628 0.023603 0.029504 0.015019 0.028826 0.022169 0.016555 0.027385 0.017838 0.024075 0.015462 0.048112 0.013582 0.026032 0.021286 0.015676 0.011985 0.018834 0.027001 0.015447 0.010494 0.013762 0.02071 0.011682 0.018044 0.01121 0.01634 0.0086864 0.014339 0.010592 0.015878 0.012183 0.018322 0.023641 0.044884 0.01867 0.020887 0.041491 0.015118 0.017585 0.016394 0.026459 0.030736 0.024173 0.010487 0.041185 0.050845 0.016902 0.022178 0.063206 0.018383 0.020066 0.014782 0.012431 0.009022 0.013108 0.011508 0.024699 0.013559 0.1872 0.070454 0.024484 0.048636 0.18144 0.016338 0.019045 0.01081 0.019732 0.016632 0.011826 0.020054 0.011659 0.013284 0.038058 0.010014 0.15405 0.024655 0.012282 0.011922 0.030491 0.02348 0.010959 0.014871 0.0081352 0.014774 0.017225 0.012301 0.051656 0.016614 0.01133 0.018401 0.015812 0.013614 0.013058 0.01495 0.017692 0.019673 0.029368 0.019761 0.018076 0.011751 0.020391 0.018326 0.012538 0.014302 0.02165 0.0077119 0.020551 0.017298 0.019936 0.018016 0.021657 0.021722 0.016885 0.0086855 0.014226 0.014273 0.014217 0.023921 0.0078886 0.019886 0.021821 0.035615 0.028145 0.020815 0.010432 0.01909 0.034716 0.013053 0.017925 0.0090703 0.010221 0.013707 0.011863 0.0087379 0.015629 0.013887 0.010929 0.0077343 0.014143 0.031192 0.014537 0.014195 0.015404 0.016414 0.013631 0.014678 0.0075073 0.096584 0.025303 0.19804 0.0084599 0.011532 0.013988 0.015215 0.022445 0.01829 0.2349 0.012094 0.026424 0.027442 0.1265 0.0089239 0.011452 0.010845 0.0064646 0.016496 0.017188 0.0057042 0.035155 0.01291 0.01021 0.017855 0.013383 0.009225 0.0093217 0.010842 0.024428 0.0095794 0.019833 0.0078114 0.016488 0.11087 0.01513 0.02859 0.017568 0.027477 0.014398 0.01131 0.037875 0.0075932 0.013165 0.01816 0.038445 0.017349 0.018213 0.02703 0.011502 0.018918 Not applicable Not applicable Formate 0.02753 0.019166 0.043322 0.01441 0.014511 0.032924 0.028563 0.02506 0.024568 0.024006 0.021776 0.024574 0.015679 0.019504 0.014003 0.024465 0.028315 0.035268 0.0081982 0.025849 0.030139 0.018425 0.023825 0.024719 0.025289 0.028832 0.043078 0.022528 0.023442 0.013613 0.026206 0.026709 0.030043 0.015519 0.035292 0.017468 0.021551 0.038497 0.020722 0.020288 0.020017 0.018689 0.044723 0.021698 0.012032 0.01692 0.019131 0.042441 0.012408 0.02166 0.022455 0.019041 0.028045 0.016518 0.033091 0.031536 0.021046 0.022119 0.034924 0.020248 0.012625 0.01597 0.030539 0.013305 0.026838 0.036566 0.017756 0.016117 0.022604 0.02351 0.038852 0.020299 0.026714 0.023765 0.017022 0.013963 0.011176 0.030859 0.032718 0.015803 0.012008 0.027286 0.012594 0.033029 0.024333 0.020001 0.02316 0.028512 0.027519 0.023222 0.017882 0.029142 0.020247 0.032353 0.012026 0.021334 0.022455 0.029215 0.027984 0.027885 0.022905 0.027464 0.021357 0.019001 0.021395 0.021128 0.038581 0.035973 0.030095 0.036196 0.014405 0.033714 0.021834 0.045383 0.026166 0.018273 0.021944 0.023011 0.033733 0.016627 0.0345 0.031473 0.025581 0.041814 0.018656 0.013039 0.031506 0.022598 0.030848 0.03442 0.016204 0.01232 0.022664 0.025862 0.015653 0.016743 0.016131 0.010572 0.021148 0.016435 0.019244 0.023211 0.026596 0.033119 0.020514 0.01628 0.035455 0.020917 0.031569 0.020774 0.027766 0.025426 0.017701 0.015144 0.02282 0.022794 0.031988 0.016592 0.015137 0.024041 0.022397 0.066523 0.022625 0.038141 0.02555 0.027561 0.01613 0.021355 0.017362 0.023444 0.027282 0.026592 0.023192 0.021433 0.035454 0.022766 0.021506 0.031489 0.035003 0.020557 0.01582 0.02654 0.015261 0.015244 0.02507 0.027482 0.016787 0.055472 0.043318 0.023766 0.014925 0.02855 0.020517 0.025572 0.020827 0.020534 0.025128 0.07476 0.024521 0.033403 0.016585 0.024096 0.026275 0.021373 0.0092003 0.018762 0.02387 0.026519 0.015842 0.015509 0.027333 0.026716 0.02267 0.024315 0.017812 0.014605 0.038181 0.029572 0.01513 0.022589 0.015698 0.023962 0.020232 0.042428 0.023662 0.025678 0.021574 0.095683 0.029352 0.020524 0.01011 0.017139 0.0053872 0.0306 0.049404 0.025507 0.021314 0.031228 0.012165 0.017725 0.011359 0.015403 0.015975 0.018482 0.023064 0.01669 0.037418 0.036306 0.029435 0.024613 0.022001 0.023254 0.01636 0.018801 0.019601 0.017658 Not applicable Not applicable Unknown 10 (8.77ppm) 0.00096777 0.075191 0.0043427 0.0095939 0.0097299 0.0047258 0.0018089 0.034969 0.0031358 0.0022273 0.010913 0.0040006 0.0095966 0.0097479 0.0004697 0.0017356 0.0072351 0.0069903 0.021459 0.007475 0.006894 0.0027861 0.022244 0.012225 0.010715 0.0044031 0.021218 0.0098479 0.016663 0.025932 0.018337 0.020649 0.023675 0.0094783 0.010973 0.012141 0.011852 0.064168 0.0074376 0.0082773 0.0059764 0.020048 0.0077029 0.0047069 0.0058676 0.010424 0.0054598 0.012928 0.0062293 0.0092699 0.02507 0.0061439 0.0054882 0.0033749 0.0039976 0.0048851 0.0014178 0.0017382 0.005086 0.00039138 0.00070993 0.013495 0.0074865 0.032678 0.00083797 0.0020784 0.0015021 0.009413 0.0022059 0.026556 0.024346 0.033718 0.013404 0.012736 0.006345 0.0047209 0.0010246 0.068736 0.021889 0.028085 0.0089271 0.0004054 0.0029929 0.0018963 0.0011856 0.0023031 0.011308 0.017551 0.0013067 0.0027156 0.013728 -0.0016616 0.0013655 0.0069903 0.005771 0.0087685 0.010797 0.0087512 0.002772 0.003621 0.01886 0.0094595 0.0048976 0.0081773 0.0024052 0.0039403 0.01039 0.0073177 0.0060139 0.0022905 0.013244 0.047765 0.0040636 0.0063862 0.0048755 0.015252 0.010764 0.0012376 0.0085236 0.011415 0.0023003 0.0016799 0.0078585 0.0025633 0.011903 0.00084014 0.028306 0.0059606 0.00036877 0.0011166 0.021431 0.0091917 0.0076984 0.006521 0.021196 0.002623 0.016643 0.010384 0.0030639 0.0046945 0.003315 0.0051959 0.010506 0.016413 0.00080779 0.032699 0.020409 0.0013144 0.018471 0.0077759 0.0077738 0.00023512 0.0016846 0.017217 0.00087403 0.0054408 0.0057781 0.0016208 0.0023001 0.0020421 0.0086919 0.0067257 0.0031498 0.0054241 0.0016722 0.0096725 0.015881 0.0018704 0.008035 -0.000054458 0.0019379 0.0019355 0.0036658 0.0041979 0.001337 0.0028791 0.018444 0.0087445 0.0018634 0.0012525 0.0010518 0.0067529 0.040991 0.0060372 0.0055582 0.0011968 0.001726 0.0019267 0.0026257 0.0081904 0.00088679 0.030722 0.0011824 0.0017838 0.0039732 0.0030781 0.039329 0.0034228 0.016774 0.0011372 0.0053307 0.0064991 0.0014566 0.0011735 0.0036087 0.0057983 0.0027323 0.027777 0.0073213 0.0037639 0.011556 0.014736 0.0071599 0.0097196 0.0019268 0.0077747 0.0022936 0.0060693 0.0048424 0.006023 0.0017699 0.002701 0.040326 0.0015419 0.0012854 0.038088 0.00055762 0.055514 -0.003329 0.0015743 0.0017747 0.035536 0.0014751 0.028505 0.0012395 0.031155 0.0056568 0.0015793 0.008125 0.002304 0.0034316 0.001927 0.0050159 0.0021215 0.0031967 0.01016 0.0026371 0.0069451 0.0051001 0.0042189 0.00066013 0.0025993 0.0039192 0.00040024 0.0035146 0.001562 Not applicable Not applicable Trigonelline_1 0.058346 0.13528 0.058716 0.038179 0.073212 0.023801 0.021593 0.073808 0.024991 0.028355 0.10458 0.065942 0.04838 0.063097 0.0099112 0.0092511 0.094594 0.074926 0.083822 0.090373 0.09372 0.026652 0.23897 0.044015 0.038727 0.029625 0.076607 0.02206 0.079387 0.059844 0.12752 0.075389 0.0664 0.05073 0.082213 0.05089 0.074694 0.13638 0.083104 0.10835 0.12993 0.080796 0.041618 0.015528 0.031388 0.070237 0.07104 0.11 0.042282 0.053074 0.17289 0.01898 0.055554 0.031042 0.080031 0.084855 0.013244 0.044584 0.033344 0.0056448 0.033725 0.13623 0.049583 0.090369 0.014882 0.021495 0.026391 0.056899 0.044667 0.11034 0.11676 0.14214 0.072864 0.12592 0.029639 0.032758 0.015634 0.25947 0.12176 0.12448 0.11513 0.006999 0.023285 0.019481 0.027637 0.022025 0.06272 0.038301 0.036851 0.031776 0.090481 0.0073125 0.0271 0.034043 0.037102 0.076054 0.079501 0.10506 0.014513 0.029599 0.095509 0.070888 0.039778 0.050833 0.012855 0.047711 0.065511 0.016268 0.070723 0.038243 0.072817 0.17096 0.034492 0.045282 0.055053 0.13658 0.1149 0.05622 0.086447 0.048914 0.013918 0.020587 0.049259 0.036419 0.097298 0.0078494 0.095412 0.054669 0.072772 0.0053138 0.14857 0.047625 0.046406 0.053576 0.10795 0.010503 0.089677 0.027387 0.014239 0.060573 0.017451 0.072194 0.08773 0.081176 0.042921 0.094181 0.10961 0.018993 0.043315 0.057324 0.11795 0.011353 0.015819 0.053259 0.011632 0.043048 0.041677 0.028284 0.049944 0.010006 0.09881 0.073739 0.034485 0.14357 0.015797 0.052219 0.061663 0.04514 0.096624 0.020098 0.035801 0.038919 0.056424 0.02602 0.01721 0.034096 0.19398 0.087607 0.0069084 0.029952 0.024177 0.016141 0.061198 0.0051535 0.059727 0.013406 0.0094308 0.029313 0.01375 0.034894 0.0058137 0.1035 0.01144 0.0085563 0.030402 0.014772 0.19568 0.025607 0.16453 0.025172 0.045483 0.013278 0.03729 0.014219 0.012563 0.044638 0.03522 0.10633 0.016518 0.030647 0.057333 0.11712 0.0649 0.065358 0.015501 0.025098 0.0057464 0.090836 0.024107 0.016198 0.011981 0.0097503 0.08845 0.015378 0.0093798 0.11823 0.024728 0.068796 0.007745 0.0096267 0.017951 0.2266 0.013461 0.12597 0.012629 0.27604 0.031946 0.0051876 0.032675 0.015712 0.01162 0.013477 0.064823 0.012794 0.026207 0.057761 0.010595 0.03264 0.085872 0.025065 0.0055562 0.0098631 0.03652 0.0069086 0.025396 0.010776 Not applicable Not applicable Trigonellinamide_1 0.014948 0.0084804 0.011807 0.012261 0.011612 0.0085247 0.0095681 0.018642 0.0076545 0.0090798 0.0068457 0.0088691 0.010423 0.014841 0.0091347 0.015155 0.012733 0.0061276 0.01144 0.01594 0.021023 0.005128 0.027576 0.010841 0.017075 0.013187 0.012245 0.0089759 0.010684 0.019646 0.012581 0.0097021 0.014638 0.029226 0.012354 0.0084885 0.0078007 0.0096361 0.013967 0.013225 0.012062 0.0051347 0.010619 0.012369 0.015854 0.011326 0.0036024 0.0058582 0.018645 0.0077822 0.0087095 0.008787 0.0044477 0.013961 0.0093645 0.012786 0.013321 0.014688 0.006529 0.012283 0.0099573 0.010632 0.024686 0.0069222 0.016223 0.0088444 0.007764 0.020043 0.011916 0.0072582 0.012594 0.012053 0.010467 0.0097646 0.016772 0.015901 0.017061 0.0083836 0.010843 0.0076338 0.0046812 0.014044 0.010362 0.016017 0.010406 0.0056618 0.026246 0.013195 0.014116 0.0096536 0.013563 0.004812 0.01236 0.013716 0.016798 0.013584 0.026433 0.017263 0.017545 0.012998 0.012659 0.012749 0.010876 0.023346 0.010882 0.0073222 0.01377 0.015335 0.01526 0.023716 0.0073792 0.0075045 0.0059847 0.0043758 0.009598 0.010856 0.0090768 0.0074654 0.0058798 0.012528 0.016967 0.0061724 0.0072369 0.0074027 0.0025794 0.012836 0.0063096 0.018772 0.010859 0.016488 0.014765 0.0081557 0.010236 0.018406 0.0052618 0.016792 0.035373 0.011047 0.02884 0.0045336 0.0073611 0.0078494 0.01588 0.010668 0.0065163 0.019072 0.017796 0.018771 0.018954 0.013413 0.025011 0.0097207 0.0094644 0.021225 0.013047 0.008748 0.010983 0.0083918 0.0091676 0.0089395 0.0094327 0.0092012 0.0062165 0.028308 0.011926 0.016104 0.0086215 0.0082241 0.011923 0.012312 0.023676 0.008663 0.0090268 0.013101 0.0060843 0.01108 0.007303 0.0060371 0.010074 0.0084504 0.01332 0.0096209 0.0040429 0.0032437 0.0058095 0.011689 0.0057091 0.0045357 0.0062314 0.0052314 0.0069278 0.0078962 0.0071182 0.0068871 0.0062665 0.0066215 0.014804 0.0056124 0.0097634 0.0068532 0.0066719 0.0090819 0.0024601 0.004944 0.006914 0.0040488 0.012182 0.0082848 0.0089709 0.0060753 0.004581 0.0089266 0.0054567 0.010309 0.0050147 0.0043657 0.0057503 0.0049889 0.0095478 0.0074395 0.0054378 0.0044066 0.0045326 0.0061553 0.0065545 0.0054879 0.012849 0.0043113 0.0073476 0.004362 0.0065719 0.006774 0.0089007 0.0073187 0.010092 0.010723 0.0053424 0.0096188 0.0083333 0.010617 0.0085703 0.0066218 0.011516 0.010936 0.0036116 0.0051304 0.011873 0.0047913 0.0035836 0.010851 0.013815 0.011347 0.0060192 0.0052598 0.012377 0.0086504 Not applicable Not applicable Trigonellinamide_2 0.014293 0.0086083 0.011317 0.012159 0.010594 0.0075385 0.0097981 0.017358 0.0071083 0.0085331 0.0063656 0.0087466 0.009845 0.013669 0.0086856 0.01409 0.012145 0.0074631 0.010111 0.014504 0.01986 0.0055734 0.024454 0.012319 0.017481 0.013866 0.011762 0.0084307 0.010474 0.019159 0.012418 0.0091908 0.014689 0.025124 0.011584 0.0084282 0.00699 0.0086275 0.013505 0.01178 0.012224 0.0053038 0.0091315 0.011066 0.015017 0.010187 0.0030853 0.0060805 0.017318 0.0072756 0.0088553 0.0090285 0.0041263 0.014543 0.0085508 0.01311 0.011724 0.0144 0.0058779 0.01052 0.0092275 0.011624 0.023288 0.0070007 0.014671 0.008448 0.007644 0.018317 0.010274 0.0067056 0.012151 0.011593 0.0099497 0.0092008 0.015025 0.013363 0.016112 0.0072377 0.011162 0.0073941 0.0042885 0.013252 0.0097791 0.013607 0.0079731 0.0046453 0.024014 0.012939 0.012582 0.0096994 0.0119 0.0044338 0.012394 0.013387 0.015846 0.01349 0.025282 0.020832 0.017031 0.011985 0.01273 0.0114 0.010595 0.021392 0.010848 0.0074547 0.013012 0.015995 0.016557 0.021606 0.0064294 0.0066953 0.0061228 0.0046667 0.0088884 0.010084 0.0092285 0.0075124 0.0055416 0.012676 0.014737 0.0054087 0.0069885 0.0075863 0.0025594 0.012181 0.0064316 0.017689 0.0085419 0.015818 0.016219 0.010076 0.011034 0.015691 0.0048996 0.016868 0.031385 0.010247 0.027845 0.0047545 0.0065397 0.0078826 0.016866 0.0088892 0.007554 0.018718 0.016701 0.017887 0.018541 0.011838 0.021037 0.009739 0.0092896 0.021153 0.012362 0.0085549 0.0096178 0.007624 0.0087847 0.0094562 0.0087817 0.0092403 0.0063756 0.025806 0.012149 0.014233 0.0079868 0.0078693 0.011766 0.011847 0.024134 0.007783 0.0080995 0.011304 0.0053953 0.013063 0.0072814 0.0060897 0.0094969 0.0091723 0.012614 0.0090416 0.0034292 0.0022845 0.0050386 0.011496 0.0052933 0.0048737 0.0059812 0.0046214 0.0071816 0.0074653 0.0072683 0.0065984 0.0056693 0.0053192 0.014826 0.0047092 0.0097201 0.0071269 0.0055622 0.0086097 0.0035467 0.0044886 0.0065003 0.0040672 0.010385 0.0078224 0.0074186 0.0060046 0.0047582 0.0091824 0.005514 0.0090245 0.0047262 0.0040609 0.0053631 0.0047511 0.0084317 0.0068973 0.0049403 0.0042344 0.0042906 0.0063426 0.0056196 0.0048236 0.011794 0.0039687 0.0073 0.0056158 0.0063176 0.0074615 0.0072425 0.0066589 0.0093467 0.010708 0.0045416 0.0078891 0.0076595 0.010754 0.0071528 0.0061243 0.011953 0.010608 0.0032238 0.0047679 0.010271 0.0042404 0.0031183 0.0083085 0.011755 0.011566 0.0062403 0.0047708 0.011396 0.0082758 Not applicable Not applicable Trigonelline_2 0.036851 0.085135 0.04113 0.018619 0.0544 0.013645 0.015787 0.046001 0.014543 0.0148 0.043859 0.059211 0.031669 0.03649 0.0032718 0.0045179 0.040551 0.036745 0.057179 0.039121 0.06814 0.011938 0.11391 0.022611 0.026194 0.017858 0.051264 0.01142 0.056467 0.042044 0.090015 0.033469 0.02613 0.03764 0.036837 0.025462 0.048045 0.052519 0.039494 0.084737 0.14762 0.078404 0.021388 0.011349 0.0087497 0.059979 0.035814 0.098037 0.02058 0.028171 0.085666 0.010503 0.034393 0.013725 0.044473 0.066552 0.0048986 0.035272 0.018417 0.0027556 0.019867 0.072193 0.043227 0.045722 0.0064604 0.011657 0.015639 0.033309 0.028814 0.061004 0.093016 0.077122 0.03391 0.089624 0.021241 0.027378 0.011186 0.14107 0.081567 0.067908 0.077673 0.0029594 0.013807 0.0077291 0.016322 0.010886 0.032368 0.02615 0.029183 0.020808 0.083075 0.0044134 0.016736 0.020212 0.027561 0.038137 0.057625 0.075125 0.0076853 0.020351 0.049159 0.068372 0.02398 0.0319 0.013563 0.029541 0.025023 0.011963 0.057825 0.028727 0.035061 0.083162 0.017674 0.027149 0.028329 0.094275 0.093026 0.031442 0.048467 0.032578 0.0056629 0.0096403 0.024056 0.031977 0.04995 0.0028588 0.055173 0.034979 0.048683 0.0026626 0.12139 0.03122 0.027348 0.036502 0.07777 0.0083415 0.060913 0.01447 0.0097595 0.030359 0.0080081 0.037855 0.057485 0.043726 0.031512 0.066301 0.058099 0.010943 0.023241 0.056134 0.088405 0.0049682 0.0064035 0.026767 0.0078896 0.02271 0.021551 0.013508 0.034254 0.0038696 0.05779 0.033374 0.028342 0.0695 0.0099164 0.033303 0.039199 0.021865 0.060577 0.0096201 0.026832 0.022049 0.040506 0.016825 0.0088828 0.022937 0.10121 0.049477 0.0075403 0.019588 0.016252 0.0075932 0.031576 0.0012603 0.042457 0.0058992 0.0035625 0.015937 0.0058889 0.021484 0.0014623 0.070423 0.0060048 0.004631 0.01204 0.0077255 0.1155 0.0077202 0.10923 0.012388 0.018171 0.0055153 0.018853 0.010313 0.004855 0.024409 0.018368 0.068495 0.008564 0.021015 0.031978 0.055027 0.0308 0.030779 0.0082698 0.0094716 0.0033274 0.059457 0.014688 0.0094925 0.006121 0.0035451 0.039519 0.011931 0.0036768 0.063017 0.01307 0.041568 0.0042775 0.012056 0.0066423 0.11135 0.0084885 0.090162 0.0063156 0.15507 0.014584 0.0014178 0.016188 0.0052927 0.0063179 0.0055999 0.034672 0.0064025 0.01355 0.03233 0.0024443 0.013714 0.04626 0.012542 0.0019206 0.0026116 0.03094 0.0023122 0.017247 0.0021907 Not applicable Not applicable Trigonellinamide_3 0.015069 0.0078748 0.0095904 0.014715 0.009493 0.0063624 0.0092763 0.021309 0.0077861 0.008941 0.0062409 0.011235 0.0095201 0.014547 0.011083 0.013102 0.012714 0.0056233 0.0098914 0.011172 0.021474 0.0054709 0.024127 0.010164 0.014571 0.013512 0.012978 0.007916 0.010196 0.021821 0.01283 0.0078871 0.012828 0.028103 0.0089258 0.0088847 0.0062309 0.0089943 0.010918 0.012828 0.011633 0.0041287 0.011091 0.01007 0.013117 0.011533 0.003795 0.0071636 0.016457 0.0062529 0.0068415 0.0085243 0.0038684 0.016645 0.010084 0.012966 0.014611 0.016307 0.0065357 0.011915 0.010659 0.012635 0.025257 0.0062529 0.017638 0.0090782 0.0076751 0.024194 0.010264 0.0068148 0.0099289 0.013444 0.0083931 0.010408 0.01736 0.014073 0.014232 0.0058058 0.0075038 0.0090317 0.0035113 0.012029 0.00861 0.01176 0.008009 0.0047702 0.023703 0.011409 0.015088 0.010028 0.012854 0.0056641 0.0099549 0.013709 0.015167 0.014049 0.027773 0.01883 0.018995 0.013858 0.013703 0.010893 0.0091994 0.027298 0.0081544 0.0060611 0.013214 0.017166 0.013356 0.022784 0.0067944 0.0066112 0.0048705 0.0028645 0.010113 0.010321 0.0074009 0.0071153 0.0046657 0.012525 0.01565 0.0058174 0.0055007 0.0073916 0.0034043 0.012991 0.0062846 0.018513 0.0096825 0.010782 0.014946 0.0073295 0.011566 0.018107 0.0042537 0.015839 0.030925 0.010657 0.018789 0.0047263 0.0067729 0.0081657 0.015562 0.010761 0.0058282 0.018267 0.016631 0.019037 0.01645 0.010463 0.019394 0.011331 0.0086841 0.021108 0.012221 0.0072891 0.008925 0.008742 0.0086119 0.0098149 0.007653 0.011626 0.0068668 0.028824 0.012595 0.015325 0.0093886 0.0077838 0.0132 0.0088856 0.022688 0.0066965 0.0080248 0.0097783 0.0031319 0.010969 0.0078599 0.0050808 0.0075822 0.010636 0.014479 0.0072341 0.0030266 0.0025805 0.0053873 0.011158 0.0056397 0.0045552 0.0053511 0.003756 0.0065855 0.0056247 0.0056995 0.0069843 0.0074563 0.0051042 0.016188 0.0044332 0.007608 0.0071285 0.0045837 0.0095498 0.0022047 0.0031694 0.0074566 0.0036217 0.010083 0.0088275 0.0055924 0.0039202 0.0035023 0.0093002 0.0044209 0.0089009 0.0034283 0.0052067 0.003714 0.0034119 0.006429 0.0054038 0.0041386 0.0044643 0.0031482 0.0051637 0.0055565 0.0049865 0.014443 0.003088 0.0082254 0.0037761 0.0066956 0.0065389 0.0076746 0.0071554 0.011514 0.01158 0.0038237 0.008975 0.0067615 0.011341 0.007144 0.0070974 0.010673 0.011372 0.0027449 0.0043364 0.010022 0.0031449 0.0022343 0.0096699 0.015825 0.010195 0.0050236 0.004262 0.0083833 0.010458 Not applicable Not applicable Unknown 11 (9.36ppm) 0.00082986 0.0012347 0.00079004 0.00053619 0.00038316 0.0013836 0.00037753 0.00089306 0.00031866 0.0011378 0.0010423 0.00092611 0.001104 0.0005438 0.001168 0.0014653 0.00066228 0.0012901 0.00078375 0.0007341 0.00070079 0.0012435 0.00065356 0.00080758 0.00074377 0.00022003 0.0005599 0.00073142 0.0019801 0.00051522 0.00054173 0.00062046 0.0008504 0.0011107 0.0017765 0.00090777 0.00059604 0.00080471 0.00038987 0.00092991 0.00048339 0.00083317 0.00067467 0.00052096 0.00029647 0.00052535 0.00052887 0.00084515 0.00050714 0.0013815 0.00083615 0.0013964 0.00072134 0.00069842 0.00033778 0.0013194 0.0011366 0.0025712 0.00071709 0.00025226 0.00037466 0.00032069 0.00091774 0.0013995 0.00036579 0.0006575 0.0011932 0.0010315 0.0031935 0.001615 0.00086682 0.0013379 0.00079893 0.0016103 0.001081 0.00083699 0.0011308 0.00076506 0.00036169 0.00080735 0.00073312 0.00011698 0.0013664 0.00066288 0.00073571 0.0012945 0.002654 0.00039912 0.0013976 0.000028821 0.00051699 -0.00018833 0.0010818 0.00071405 0.00072023 0.00094595 0.00072831 0.0010352 0.0010191 0.00038474 0.0014085 0.0019927 0.00081205 0.00099117 0.0010923 0.00036902 0.00042863 0.00066883 0.00094908 0.00181 0.00029789 0.0015225 0.00086052 0.00075646 0.00056376 0.00063895 0.0027353 0.000389 0.0025285 0.00073799 0.00098222 0.0013001 0.0008555 0.00096632 0.00067622 0.0018351 0.0013795 0.0004941 0.000018963 0.00044479 0.00054232 0.00079103 0.00018186 0.00039008 0.0022161 0.0012214 0.00086065 0.0010293 0.00023944 0.00049277 0.0011023 0.00064212 0.00089169 0.00051946 0.0015459 0.0008557 0.00099776 0.00080948 0.0006356 0.0051311 0.0024653 0.00060809 0.0021619 0.00040136 0.00095081 0.00061633 0.00093669 -0.00046502 0.00034437 0.0010589 0.00080667 0.0001962 0.00066001 0.0027913 0.00071522 0.00097846 0.00031877 0.0010212 0.0019184 0.00020165 0.00015788 0.0022289 0.00058434 0.00099609 0.0017254 0.00061132 0.0010271 0.00074097 0.0009761 0.0003032 0.00047494 0.00053983 0.0016489 0.00025345 0.00044766 0.00034106 0.0004781 0.0027007 0.00098664 0.0018457 0.00035635 0.0010605 0.0006594 0.0012983 0.00035483 0.0013006 0.00088753 0.0012426 0.00048182 0.00050811 0.0014209 0.00037256 0.00054717 0.00052861 0.00051271 0.00036168 0.0011625 0.00041282 0.002013 0.0012077 0.00045984 0.00059435 0.00050997 0.00062475 0.00070257 0.00007362 0.00063426 0.00070979 0.0018098 0.0020901 0.00073364 0.0006135 0.0012589 0.00051524 0.0018162 0.0011179 0.00078992 0.00060599 -0.00056753 0.001079 0.00086722 0.00023571 0.0011143 0.00083384 0.00029273 0.00045813 0.00039043 0.000082515 0.0004527 0.00048867 0.0006589 0.00035736 0.00078817 0.00066608 0.0004435 0.00016882 0.00063878 0.0012765 0.00024805 0.00050848 0.00035809 0.00061536 0.00048051 0.00016225 0.0012042 0.00053891 Not applicable Not applicable NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1H (ppm) 13C(ppm) Peak patterns Confidence Score Fold Change q-value Unknown 1 (0.15ppm) 0.15 - (s) - 0.01 0.957 Unknown 2 (0.36ppm) 0.36 - (m) - 0.42 0.05 Bile acid_1 0.53 - (s) 1 0.32 0.119 Bile acid_2 0.56 - (s) 1 0.12 0.56 3-hydroxyisovaleric acid 1.26 30.84 (s) 3 0.07 0.704 Lactate 1.31 22.97 (d) 4 0.34 0.003 Unknown 3 (1.85ppm) 1.85 - (s) - 0.59 0.56 Acetate 1.9 26.04 (s) 3 0.57 0.196 Acetone 2.23 32.4 (s) 3 -0.12 0.196 Unknown 4 (2.26ppm) 2.26 - (s) - -0.06 0.704 Acetoacetate_1 2.27 32.19 (s) 3 -0.07 0.634 Unknown 5 (2.33ppm) 2.33 - (s) - -0.03 0.86 Pyruvate 2.41 - (s) 2 0.05 0.56 Citrate 2.53 48.52 (d) 3 -0.05 0.811 Dimethylamine (DMA) 2.71 37.5 (s) 3 0.22 0.119 Unknown 6 (2.77ppm) 2.77 - (s) - 0.05 0.827 Methylguanidine 2.82 30.21 (s) 3 0.16 0.256 Unknown 7 (3.08ppm) 3.08 - (t) - -0.34 0.126 Choline 3.19 56.69 (s) 3 -0.06 0.686 Scylloinositol (Quantification unreliable because of some overlap) 3.35 76.4 (s) 3 -1.14 0.002 Taurine 3.42 38.07 (t) 4 -0.03 0.811 Acetoacetate_2 3.44 56.22 (s) 3 0.23 0.368 4-hydroxyphenylacetate (4-HPA)_1 3.44 46.34 (s) 4 0.23 0.368 Glycine 3.56 44.18 (s) 3 0.48 0.368 Mannitol_1 3.86 65.94 (d) 4 -0.78 0.012 Mannitol_2 3.88 65.94 (d) 4 -0.68 0.022 Creatine 3.92 - (s) 3 0.07 0.811 Glycolate 3.94 64.32 (s) 3 0.07 0.663 Hippurate_1 3.96 46.46 (d) 4 -0.68 0.004 Hydroxyhippurate 3.96 46.58 (d) 3 -0.68 0.004 Tartrate 4.34 76.55 (s) 3 0.13 0.728 Unknown 8 (6.07ppm) 6.07 - (s) - 0.09 0.415 Unknown 9 (6.18ppm) 6.18 - (s) - 0.59 0.267 Fumarate 6.52 - (s) 2 0.17 0.56 4-hydroxyphenylacetate (4-HPA)_2 7.13 133.15 (d) 4 0.83 0.168 Hippurate_2 7.55 131.5 (t) 4 -0.98 0.002 Hippurate_3 7.65 134.92 (m) 4 -0.96 0.002 Aminohippurate (Quantification unreliable because of some overlap) 7.67 133.02 (d) 3 -1.64 0.002 Indoxylsulfate 7.7 127.07 (d) 3 0.18 0.492 Hippurate_4 7.83 129.85 (dd) 4 -0.91 0.003 Hypoxanthine_1 8.18 148.27 (s) 3 0.21 0.811 Hypoxanthine_2 8.2 144.75 (s) 3 0.86 0.368 Formate 8.45 173.71 (s) 3 0.22 0.488 Unknown 10 (8.77ppm) 8.77 - (d) - 0.19 0.791 Trigonelline_1 8.83 147.46 (t) 3 -0.2 0.686 Trigonellinamide_1 8.89 - (d) 2 -0.49 0.002 Trigonellinamide_2 8.97 - (d) 2 -0.49 0.002 Trigonelline_2 9.11 148.5 (s) 3 -0.33 0.524 Trigonellinamide_3 9.27 - (s) 2 -0.51 0.009 Unknown 11 (9.36ppm) 9.36 - (s) - -0.14 0.686 METABOLITES_END #END