#METABOLOMICS WORKBENCH ramkhattri_20221222_110217 DATATRACK_ID:3669 STUDY_ID:ST002417 ANALYSIS_ID:AN003938 VERSION 1 CREATED_ON 01-04-2023 #PROJECT PR:PROJECT_TITLE Serum metabolomics and lipidomics profiling in iliac arteriovenous fistula PR:PROJECT_TITLE creation in clinical patients: part 1 PR:PROJECT_TYPE Study of the serum metabolome in patients with end stage kidney disease before PR:PROJECT_TYPE and 6-weeks after iliac arteriovenous fistula creation via 1H NMR PR:PROJECT_SUMMARY This project is focused on a longitudinal analysis of the small molecules PR:PROJECT_SUMMARY metabolomes in end stage renal disease patients undergoing iliac arteriovenous PR:PROJECT_SUMMARY fistula creation using solution state NMR spectroscopy. Blood samples were PR:PROJECT_SUMMARY obtained prior to surgery and again 6-weeks after AVF creation. PR:INSTITUTE University of Florida PR:DEPARTMENT Applied Physiology and Kinesiology PR:LABORATORY Rm 42 and Rm 43 PR:LAST_NAME Khattri PR:FIRST_NAME Ram PR:ADDRESS 1864 Stadium RD, Gainesville, FL, 32611, USA PR:EMAIL rbk11@ufl.edu PR:PHONE 3307856045 PR:FUNDING_SOURCE R01HL148597 and K23HL115673 (PI: Salvatore T. Scali) PR:PROJECT_COMMENTS Study of the serum metabolome in patients with end stage kidney disease before PR:PROJECT_COMMENTS and 6-weeks after iliac arteriovenous fistula creation via 1H NMR PR:DOI http://dx.doi.org/10.21228/M8K429 PR:CONTRIBUTORS Ram B. Khattri, Kyoungrae Kim, Erik M. Anderson, Salvatore T. Scali, Terence E. PR:CONTRIBUTORS Ryan #STUDY ST:STUDY_TITLE Serum metabolomics and lipidomics profiling in iliac arteriovenous fistula ST:STUDY_TITLE creation in clinical patients: part 1 ST:STUDY_TYPE Study of the serum metabolome in patients with end stage kidney disease before ST:STUDY_TYPE and 6-weeks after iliac arteriovenous fistula creation via 1H NMR ST:STUDY_SUMMARY This project is focused on a longitudinal analysis of the small molecules ST:STUDY_SUMMARY metabolomes in end stage renal disease patients undergoing iliac arteriovenous ST:STUDY_SUMMARY fistula creation using solution state NMR spectroscopy. It was hypothesized that ST:STUDY_SUMMARY after 6-weeks of AVF creation, these patients would present with altered serum ST:STUDY_SUMMARY metabolite features. ST:INSTITUTE University of Florida ST:DEPARTMENT Applied Physiology and Kinesiology ST:LABORATORY Rm 42 and Rm 43 ST:LAST_NAME Khattri ST:FIRST_NAME Ram ST:ADDRESS 1864 Stadium RD, Gainesville, FL, 32611, USA ST:EMAIL rbk11@ufl.edu ST:PHONE 3307856045 ST:SUBMIT_DATE 2022-12-22 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 67.47+/-13.50 years SU:GENDER Male and female SU:HUMAN_RACE Black(17), White(27), Other(1) SU:HUMAN_ETHNICITY Black(17), White(27), Other(1) SU:HUMAN_MEDICATIONS Allopurinol, Asprin,Atenolol, Atorvastatin calcium, calcitriol, Clopidogrel, SU:HUMAN_MEDICATIONS Codeine, Gabapentin, Levothyroxine, Losartan, Alprostadil, Carbamide peroxide, SU:HUMAN_MEDICATIONS Cinacalcet HCL, Diltiazem HCL, Exetimibe, Glipizide, Rosuvastatin CA, Valsartan #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Terence_AVF_33001-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33001-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33002-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33002-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33003-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33003-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33004-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33004-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33005-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33005-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33006-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33006-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33007-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33007-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33010-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33010-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33011-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33011-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33012-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33012-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33014-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33014-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33015-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33015-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33016-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33016-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33017-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33017-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33018-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33018-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33020-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33020-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33022-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33022-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33023-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33023-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33024-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33024-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33026-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33026-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33028-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33028-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33029-6Wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33029-6Wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33030-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33030-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33031-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33031-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33032-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33032-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33033-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33033-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33035-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33035-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33037-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33037-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33039-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33039-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33040-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33040-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33041-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33041-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33042-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33042-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33043-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33043-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33044-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33044-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33046-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33046-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33047-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33047-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33048-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33048-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33050-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33050-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33051-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33051-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33052-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33052-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33054-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33054-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33056-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33056-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33057-6wk_Aq Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33057-6wk_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33001B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33001B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33002B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33002B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33003B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33003B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33004B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33004B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33005B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33005B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33006B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33006B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33007B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33007B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33010B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33010B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33012B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33012B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33014B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33014B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33015B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33015B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33016B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33016B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33017B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33017B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33018B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33018B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33020B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33020B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33022B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33022B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33023B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33023B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33024B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33024B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33026B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33026B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33028B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33028B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33029B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33029B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33030B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33030B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33031B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33031B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33032B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33032B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33033B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33033B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33035B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33035B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33037B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33037B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33038B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33038B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33039B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33039B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33040B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33040B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33041B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33041B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33042B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33042B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33043B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33043B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33044B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33044B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33046B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33046B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33047B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33047B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33048B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33048B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33050B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33050B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33051B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33051B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33052B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33052B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33053B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33053B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33054B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33054B_Aq SUBJECT_SAMPLE_FACTORS - Terence_AVF_33056B_Aq Group:Baseline RAW_FILE_NAME=Terence_AVF_33056B_Aq #COLLECTION CO:COLLECTION_SUMMARY Institutional review board (IRB) of the University of Florida reviewed and CO:COLLECTION_SUMMARY approved this study. All human subjects included in this study were fully CO:COLLECTION_SUMMARY informed about the study, and informed consent were obtained from each of them CO:COLLECTION_SUMMARY (IRB#140-2013, IRB#556-2009). Blood samples from ESKD patients were collected at CO:COLLECTION_SUMMARY different time points: baseline (pre-operation) and 6-weeks post-op from fistula CO:COLLECTION_SUMMARY creation. CO:COLLECTION_PROTOCOL_FILENAME AVF-NMR_Aqueous_Phase_Procedures.docx CO:SAMPLE_TYPE Blood (serum) CO:COLLECTION_METHOD Serum samples were collected from the patients. The samples were let sit at room CO:COLLECTION_METHOD temperature for ~45 minutes. Later, the samples were centrifuged for 15 minutes CO:COLLECTION_METHOD maintaining 2180-rpm speed at 4 oC with brake on. The supernatant from each CO:COLLECTION_METHOD sample was transfered into a new 15 mL tube and furthermore, aliquoted into a CO:COLLECTION_METHOD vial (250 uL in each vial). All of the serum samples were stored at -80 oC until CO:COLLECTION_METHOD analysis. CO:COLLECTION_LOCATION University of Florida, Applied Physiology and Kinesiology, MBI, 1149 Newell Dr, CO:COLLECTION_LOCATION Gainesville, FL 32610 CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS cryovials CO:STORAGE_VIALS cryovials #TREATMENT TR:TREATMENT_SUMMARY Metabolomic profile of serum from end stage kidney disease before and 6-week TR:TREATMENT_SUMMARY after AVF surgery were evaluated. After 6-week of post op., ESKD patients TR:TREATMENT_SUMMARY exhibited difference in few small-molecule environment. A total of 45 ESKD TR:TREATMENT_SUMMARY patients were included in this study, with a life expectancy greater than or TR:TREATMENT_SUMMARY equal to 9 months (in the period 2012-2015). These patients were evaluated for TR:TREATMENT_SUMMARY demographics, comorbidities, hand dominance and prior access history before and TR:TREATMENT_SUMMARY 6 weeks post operation. TR:HUMAN_FASTING non-fasted TR:HUMAN_ENDP_CLINICAL_SIGNS N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum samples are associated with binding of residual proteins with DSS signal, SP:SAMPLEPREP_SUMMARY resulting broaden DSS peak. The presence of the residual proteins, even after SP:SAMPLEPREP_SUMMARY performing modified FOLCH extraction, was observed for serum samples, making it SP:SAMPLEPREP_SUMMARY un-reliable for quantitative purpose. In this study, we coupled two extraction SP:SAMPLEPREP_SUMMARY protocols to extract metabolites from the serum samples. Modified FOLCH SP:SAMPLEPREP_SUMMARY extraction was performed as a first step to separate out water-soluble and SP:SAMPLEPREP_SUMMARY lipid-soluble metabolites/compounds. Furthermore, acetonitrile:isopropanol:water SP:SAMPLEPREP_SUMMARY (3:3:2 vol/vol/vol) extraction was performed on aqueous phase samples that we SP:SAMPLEPREP_SUMMARY obtained from modified FOLCH extraction. SP:SAMPLEPREP_PROTOCOL_FILENAME AVF-NMR_Aqueous_Phase_Procedures.docx SP:PROCESSING_METHOD Lyophilization and Homogenization SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACTION_METHOD Modified FOLCH extraction followed by acetonitrile:isopropanol:water (3:3:2 SP:EXTRACTION_METHOD vol/vol/vol) extraction for aqueous phase samples SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION In 500 microliter of 50 mM phosphate buffer (pH 7.2) with 2 mM EDTA, 0.5 mM DSS SP:SAMPLE_RESUSPENSION and 0.2% sodium azide for aqueous phase samples. SP:SAMPLE_SPIKING 0.5 mM of DSS for aqueous phase samples #CHROMATOGRAPHY #ANALYSIS AN:LABORATORY_NAME McKnight Brain Institute AN:ANALYSIS_TYPE NMR AN:ANALYSIS_PROTOCOL_FILE AVF-NMR_Aqueous_Phase_Procedures.docx AN:ACQUISITION_DATE 07/21/2022 AN:SOFTWARE_VERSION Topspin AN:OPERATOR_NAME Ram Khattri AN:DETECTOR_TYPE Bruker 600 MHz AN:DATA_FORMAT fid, 1r #NMR NM:INSTRUMENT_NAME Bruker 600 MHz NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:FIELD_FREQUENCY_LOCK Deuterium NM:STANDARD_CONCENTRATION 0.5mM DSS NM:SPECTROMETER_FREQUENCY 600 MHz NM:NMR_PROBE 5mm TXI CryoProbe NM:NMR_SOLVENT Phosphate buffer (pH 7.2) + 2 mM EDTA + 0.5 mM DSS + 0.2% of sodium azide in NM:NMR_SOLVENT deuterated environment NM:NMR_TUBE_SIZE 5 mm O.D. NM:SHIMMING_METHOD Topshim NM:PULSE_SEQUENCE noesypr1d NM:WATER_SUPPRESSION presat NM:PULSE_WIDTH 90-degree NM:RECEIVER_GAIN 202.2 NM:OFFSET_FREQUENCY 4.77 ppm NM:CHEMICAL_SHIFT_REF_CPD DSS NM:TEMPERATURE 298.2 oK NM:NUMBER_OF_SCANS 128 NM:DUMMY_SCANS 8 NM:ACQUISITION_TIME 4s NM:RELAXATION_DELAY 1s NM:SPECTRAL_WIDTH 9578.5 NM:NUM_DATA_POINTS_ACQUIRED 38313 NM:REAL_DATA_POINTS 65536 NM:LINE_BROADENING 0.22 Hz NM:ZERO_FILLING 65,536 points NM:APODIZATION Exponential NM:BASELINE_CORRECTION_METHOD Spline NM:CHEMICAL_SHIFT_REF_STD 0 ppm for DSS NM:BINNED_INCREMENT NA NM:BINNED_DATA_PROTOCOL_FILE NA NM:BINNED_DATA_EXCLUDED_RANGE NA #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS mM NMR_METABOLITE_DATA_START Samples Terence_AVF_33001-6wk_Aq Terence_AVF_33002-6wk_Aq Terence_AVF_33003-6wk_Aq Terence_AVF_33004-6wk_Aq Terence_AVF_33005-6wk_Aq Terence_AVF_33006-6wk_Aq Terence_AVF_33007-6wk_Aq Terence_AVF_33010-6wk_Aq Terence_AVF_33011-6wk_Aq Terence_AVF_33012-6wk_Aq Terence_AVF_33014-6wk_Aq Terence_AVF_33015-6wk_Aq Terence_AVF_33016-6wk_Aq Terence_AVF_33017-6wk_Aq Terence_AVF_33018-6wk_Aq Terence_AVF_33020-6wk_Aq Terence_AVF_33022-6wk_Aq Terence_AVF_33023-6wk_Aq Terence_AVF_33024-6wk_Aq Terence_AVF_33026-6wk_Aq Terence_AVF_33028-6wk_Aq Terence_AVF_33029-6Wk_Aq Terence_AVF_33030-6wk_Aq Terence_AVF_33031-6wk_Aq Terence_AVF_33032-6wk_Aq Terence_AVF_33033-6wk_Aq Terence_AVF_33035-6wk_Aq Terence_AVF_33037-6wk_Aq Terence_AVF_33039-6wk_Aq Terence_AVF_33040-6wk_Aq Terence_AVF_33041-6wk_Aq Terence_AVF_33042-6wk_Aq Terence_AVF_33043-6wk_Aq Terence_AVF_33044-6wk_Aq Terence_AVF_33046-6wk_Aq Terence_AVF_33047-6wk_Aq Terence_AVF_33048-6wk_Aq Terence_AVF_33050-6wk_Aq Terence_AVF_33051-6wk_Aq Terence_AVF_33052-6wk_Aq Terence_AVF_33054-6wk_Aq Terence_AVF_33056-6wk_Aq Terence_AVF_33057-6wk_Aq Terence_AVF_33001B_Aq Terence_AVF_33002B_Aq Terence_AVF_33003B_Aq Terence_AVF_33004B_Aq Terence_AVF_33005B_Aq Terence_AVF_33006B_Aq Terence_AVF_33007B_Aq Terence_AVF_33010B_Aq Terence_AVF_33012B_Aq Terence_AVF_33014B_Aq Terence_AVF_33015B_Aq Terence_AVF_33016B_Aq Terence_AVF_33017B_Aq Terence_AVF_33018B_Aq Terence_AVF_33020B_Aq Terence_AVF_33022B_Aq Terence_AVF_33023B_Aq Terence_AVF_33024B_Aq Terence_AVF_33026B_Aq Terence_AVF_33028B_Aq Terence_AVF_33029B_Aq Terence_AVF_33030B_Aq Terence_AVF_33031B_Aq Terence_AVF_33032B_Aq Terence_AVF_33033B_Aq Terence_AVF_33035B_Aq Terence_AVF_33037B_Aq Terence_AVF_33038B_Aq Terence_AVF_33039B_Aq Terence_AVF_33040B_Aq Terence_AVF_33041B_Aq Terence_AVF_33042B_Aq Terence_AVF_33043B_Aq Terence_AVF_33044B_Aq Terence_AVF_33046B_Aq Terence_AVF_33047B_Aq Terence_AVF_33048B_Aq Terence_AVF_33050B_Aq Terence_AVF_33051B_Aq Terence_AVF_33052B_Aq Terence_AVF_33053B_Aq Terence_AVF_33054B_Aq Terence_AVF_33056B_Aq Factors Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:6-wk post op. Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline Group:Baseline 2Hydroxybutyrate 0.0502 0.0417 0.0182 0.0340 0.0440 0.0319 0.0406 0.0419 0.0474 0.0403 0.0337 0.0435 0.0312 0.0365 0.0448 0.0306 0.0261 0.0365 0.0239 0.0713 0.0324 0.0414 0.0266 0.0292 0.0394 0.0336 0.0282 0.0164 0.0327 0.0230 0.0358 0.0450 0.0348 0.0208 0.0378 0.0261 0.0343 0.0398 0.0243 0.0323 0.0235 0.0561 0.0219 0.0405 0.0234 0.0262 0.0388 0.0320 0.0342 0.0469 0.0307 0.0365 0.0356 0.0515 0.0307 0.0362 0.0294 0.0242 0.0445 0.0411 0.0351 0.1463 0.0162 0.0513 0.0398 0.0329 0.0487 0.0270 0.0834 0.0368 0.0238 0.0273 0.0478 0.0406 0.0289 0.0412 0.0249 0.0231 0.0409 0.0405 0.0402 0.0317 0.0364 0.0284 0.0258 0.0373 2Hydroxyisovalerate 0.0102 0.0102 0.0022 0.0053 0.0144 0.0094 0.0096 0.0063 0.0105 0.0103 0.0063 0.0069 0.0070 0.0085 0.0086 0.0105 0.0056 0.0092 0.0057 0.0208 0.0082 0.0095 0.0057 0.0093 0.0084 0.0067 0.0047 0.0077 0.0103 0.0074 0.0075 0.0131 0.0090 0.0072 0.0093 0.0069 0.0116 0.0129 0.0068 0.0080 0.0096 0.0100 0.0137 0.0079 0.0049 0.0053 0.0075 0.0088 0.0100 0.0086 0.0073 0.0089 0.0086 0.0077 0.0073 0.0081 0.0072 0.0064 0.0089 0.0092 0.0067 0.0319 0.0041 0.0107 0.0081 0.0061 0.0132 0.0106 0.0068 0.0139 0.0051 0.0077 0.0115 0.0063 0.0068 0.0102 0.0075 0.0049 0.0091 0.0092 0.0087 0.0068 0.0097 0.0030 0.0089 0.0067 2methyl histidine 0.0111 0.0132 0.0076 0.0101 0.0217 0.0172 0.0098 0.0123 0.0675 0.0206 0.0130 0.0050 0.0035 0.0101 0.0092 0.0154 0.0079 0.0060 0.0138 0.0082 0.0102 0.0158 0.0153 0.0210 0.0114 0.0119 0.0130 0.0112 0.0163 0.0145 0.0163 0.0173 0.0180 0.0167 0.0125 0.0177 0.0191 0.0192 0.0081 0.0168 0.0180 0.0162 0.0142 0.0139 0.0116 0.0085 0.0106 0.0199 0.0192 0.0086 0.0140 0.0116 0.0207 0.0102 0.0140 0.0099 0.0063 0.0106 0.0132 0.0064 0.0123 0.0178 0.0086 0.0109 0.0129 0.0121 0.0146 0.0106 0.0085 0.0164 0.0146 0.0039 0.0134 0.0084 0.0080 0.0110 0.0196 0.0095 0.0123 0.0121 0.0082 0.0098 0.0129 0.0032 0.0118 0.0102 3Hydroxybutyrate 0.0750 0.0556 0.0277 0.0499 0.0553 0.0452 0.0514 0.0449 0.0617 0.0784 0.1386 0.1294 0.0840 0.0651 0.0723 0.0592 0.0395 0.0658 0.0395 0.1088 0.0467 0.0780 0.0431 0.0480 0.0515 0.0433 0.0507 0.0274 0.0479 0.0275 0.0616 0.0594 0.0417 0.0356 0.0518 0.0453 0.0467 0.0697 0.0331 0.0470 0.0369 0.0515 0.0288 0.0587 0.0692 0.0452 0.0394 0.0399 0.0644 0.0653 0.0357 0.0642 0.1155 0.1486 0.0585 0.0635 0.0527 0.0347 0.0752 0.1060 0.0469 0.1805 0.0254 0.0754 0.0957 0.0388 0.0582 0.0321 0.6779 0.0569 0.0399 0.0377 0.0751 0.0745 0.0332 0.0495 0.0357 0.0373 0.1425 0.1045 0.1413 0.0570 0.1357 0.0729 0.0300 0.0464 Acetamide 2.4810 2.7693 2.4035 2.6552 2.6968 2.4993 2.6752 3.0628 3.0444 2.8919 3.0024 2.8788 2.3625 2.5861 3.0442 2.8237 2.2138 2.4112 2.7897 1.6861 2.4594 2.7462 2.2864 0.3435 0.3257 0.3303 0.3188 0.2884 0.3623 0.2777 0.3683 0.3159 0.3465 0.3428 0.3338 0.3302 0.3111 0.3501 0.2932 0.3500 0.2626 0.3516 0.3162 2.4239 2.4085 2.4880 2.2814 2.3936 2.4597 2.5819 2.4101 2.7435 2.6992 2.7314 2.4846 2.5088 2.6659 2.5687 2.5832 2.2346 2.5000 0.3090 2.0807 2.6142 2.7462 2.6892 2.5846 2.1812 3.0829 2.3974 2.6923 2.8783 2.6003 2.9235 2.7454 2.8042 2.8770 2.9613 2.9149 2.7325 3.0826 2.6727 2.9133 2.6572 2.4785 2.9706 Acetate 0.9035 0.8734 0.7425 0.8488 0.9397 0.8057 0.8787 0.8328 0.8863 0.9026 0.8607 0.8416 0.7810 0.9071 0.9096 0.8657 0.7937 0.8833 0.8197 0.6700 0.7790 0.8823 0.8087 0.1701 0.1745 0.1519 0.1667 0.1381 0.1689 0.1457 0.1720 0.1805 0.1672 0.1489 0.1684 0.1540 0.1653 0.1845 0.1341 0.1642 0.1320 0.1827 0.1414 0.8308 0.7917 0.7974 0.8129 0.8096 0.8144 0.8433 0.7993 0.8478 0.8444 0.8310 0.7590 0.8700 0.8115 0.8078 0.8330 0.8072 0.8138 0.3697 0.7383 0.8700 0.8960 0.8950 0.8734 0.8617 0.8882 0.8971 0.8356 0.8739 0.8511 0.8525 0.8658 0.8681 0.8706 0.8696 0.9215 0.8635 0.9048 0.8535 0.8967 0.7422 0.7434 0.8642 Acetone 0.0369 0.0399 0.0312 0.0326 0.0423 0.0407 0.0407 0.0349 0.0403 0.0396 0.0363 0.0388 0.0358 0.0421 0.0402 0.0409 0.0412 0.0406 0.0386 0.0288 0.0381 0.0411 0.0386 0.0099 0.0009 0.0054 0.0053 0.0044 0.0095 0.0043 0.0080 0.0098 0.0044 0.0065 0.0061 0.0031 0.0063 0.0096 0.0050 0.0084 0.0061 0.0073 0.0073 0.0352 0.0363 0.0358 0.0342 0.0361 0.0387 0.0362 0.0339 0.0368 0.0382 0.0347 0.0347 0.0396 0.0356 0.0358 0.0371 0.0347 0.0361 0.0075 0.0336 0.0367 0.0402 0.0366 0.0387 0.0350 0.0370 0.0400 0.0302 0.0384 0.0377 0.0370 0.0370 0.0384 0.0367 0.0386 0.0408 0.0385 0.0391 0.0376 0.0405 0.0333 0.0358 0.0388 Alanine 0.2237 0.1704 0.1014 0.1223 0.1217 0.1506 0.1573 0.1187 0.2122 0.1873 0.0841 0.1046 0.1584 0.1226 0.2234 0.1438 0.1240 0.1110 0.0692 0.1046 0.0918 0.1216 0.0896 0.1648 0.2377 0.1250 0.0973 0.1317 0.1684 0.1956 0.1918 0.1848 0.2237 0.1928 0.1624 0.2686 0.1567 0.2269 0.1059 0.1854 0.1263 0.2837 0.1966 0.1741 0.0923 0.1595 0.1606 0.1220 0.1356 0.1275 0.1346 0.1591 0.1157 0.1381 0.1482 0.1234 0.1511 0.1041 0.1533 0.0797 0.1267 0.1484 0.0848 0.1230 0.1396 0.1395 0.2820 0.1211 0.0860 0.1558 0.1258 0.0982 0.1825 0.1378 0.0993 0.1566 0.2168 0.0908 0.1961 0.1615 0.1646 0.0965 0.1691 0.0778 0.0976 0.1674 AlphaMannose 0.0050 0.0073 0.0044 0.0064 0.0018 0.0044 0.0097 0.0477 0.0125 0.0058 0.0053 0.0091 0.0061 0.0145 0.0170 0.0003 0.0062 0.0070 0.0026 0.0003 0.0051 0.0069 0.0025 0.0154 0.0078 0.0121 0.0120 0.0065 0.0089 0.0008 0.0289 0.0085 0.0140 0.0123 0.0228 0.0090 0.0109 0.0117 0.0034 0.0028 0.0040 0.0213 0.0059 0.0057 0.0076 0.0165 0.0069 0.0070 0.0051 0.0114 0.0031 0.0082 0.0114 0.0169 0.0078 0.0153 0.0164 0.0084 0.0066 0.0030 0.0285 0.0011 0.0044 0.0088 0.0073 0.0105 0.0076 0.0062 0.0350 0.0083 0.0046 0.0054 0.0062 0.0211 0.0046 0.0144 0.0094 0.0136 0.0088 0.0101 0.0226 0.0071 0.0136 0.0105 0.0021 0.0050 Citrate1 0.0471 0.0624 0.0336 0.0102 0.0692 0.0572 0.0742 0.0263 0.0632 0.0684 0.0112 0.0343 0.0406 0.0627 0.0514 0.0633 0.0470 0.0534 0.0268 0.0589 0.0195 0.0681 0.0276 0.0662 0.0079 0.0286 0.0150 0.0219 0.0938 0.0271 0.0619 0.0762 0.0353 0.0385 0.0459 0.0258 0.0507 0.0897 0.0288 0.0609 0.0299 0.0704 0.0543 0.0339 0.0319 0.0205 0.0479 0.0471 0.0682 0.0700 0.0407 0.0602 0.0647 0.0673 0.0451 0.0655 0.0268 0.0287 0.0760 0.0623 0.0423 0.0490 0.0150 0.0469 0.0797 0.0319 0.0647 0.0371 0.0221 0.0575 0.0115 0.0485 0.0602 0.0238 0.0170 0.0565 0.0496 0.0253 0.0646 0.0549 0.0468 0.0327 0.0753 0.0125 0.0105 0.0293 Citrate2 0.0256 0.0379 0.0285 0.0011 0.0403 0.0327 0.0464 0.0097 0.0344 0.0357 0.0016 0.0203 0.0224 0.0377 0.0284 0.0356 0.0304 0.0326 0.0139 0.0380 0.0102 0.0381 0.0141 0.0424 0.0022 0.0137 0.0061 0.0122 0.0558 0.0155 0.0330 0.0461 0.0159 0.0227 0.0234 0.0112 0.0268 0.0541 0.0144 0.0360 0.0151 0.0435 0.0331 0.0189 0.0181 0.0104 0.0276 0.0264 0.0364 0.0410 0.0213 0.0323 0.0376 0.0398 0.0233 0.0393 0.0131 0.0126 0.0479 0.0358 0.0266 0.0277 0.0067 0.0223 0.0480 0.0169 0.0411 0.0204 0.0091 0.0360 0.0142 0.0262 0.0375 0.0090 0.0044 0.0330 0.0276 0.0124 0.0382 0.0315 0.0243 0.0156 0.0470 0.0043 0.0029 0.0159 Creatine 0.0086 0.0106 0.0012 0.0140 0.0160 0.0152 0.0156 0.0054 0.0090 0.0141 0.0083 0.0092 0.0105 0.0263 0.0220 0.0145 0.0163 0.0103 0.0103 0.0124 0.0076 0.0115 0.0128 0.0122 0.0065 0.0100 0.0187 0.0153 0.0127 0.0241 0.0158 0.0182 0.0079 0.0062 0.0111 0.0067 0.0120 0.0162 0.0097 0.0123 0.0087 0.0114 0.0088 0.0133 0.0084 0.0081 0.0252 0.0104 0.0145 0.0149 0.0078 0.0139 0.0223 0.0120 0.0107 0.0243 0.0141 0.0100 0.0241 0.0097 0.0139 0.0137 0.0042 0.0098 0.0176 0.0086 0.0133 0.0073 0.0074 0.0287 0.0030 0.0061 0.0231 0.0109 0.0096 0.0088 0.0079 0.0114 0.0096 0.0145 0.0103 0.0116 0.0131 0.0330 0.0070 0.0071 Creatinine 0.0965 0.1764 0.1541 0.1199 0.3088 0.2811 0.1257 0.1455 0.1712 0.4384 0.2210 0.0772 0.1562 0.1941 0.1189 0.2274 0.1283 0.1648 0.1951 0.1240 0.1185 0.1664 0.2500 0.1702 0.0847 0.1484 0.1375 0.0962 0.2500 0.1174 0.1986 0.1815 0.1144 0.1128 0.1671 0.1106 0.1665 0.1808 0.2131 0.2050 0.1693 0.0920 0.1323 0.0871 0.1499 0.1377 0.0958 0.2449 0.2691 0.1192 0.1686 0.3838 0.2559 0.0833 0.3429 0.1826 0.0960 0.2204 0.1283 0.1462 0.1616 0.1903 0.1054 0.1392 0.2579 0.1209 0.0924 0.1351 0.0825 0.1224 0.0864 0.1598 0.1261 0.1465 0.1498 0.1075 0.1601 0.1476 0.1277 0.1885 0.1664 0.2080 0.1583 0.1478 0.1424 0.1006 Dimethylamine 0.0009 0.0040 0.0019 0.0009 0.0059 0.0069 0.0050 0.0001 0.0041 0.0033 0.0008 0.0043 0.0020 0.0066 0.0044 0.0048 0.0063 0.0027 0.0053 0.0059 0.0036 0.0043 0.0025 0.0079 0.0004 0.0041 0.0058 0.0033 0.0068 0.0044 0.0067 0.0080 0.0044 0.0093 0.0063 0.0047 0.0062 0.0100 0.0055 0.0095 0.0064 0.0081 0.0077 0.0035 0.0034 0.0035 0.0034 0.0051 0.0067 0.0040 0.0034 0.0054 0.0062 0.0032 0.0046 0.0060 0.0024 0.0045 0.0056 0.0027 0.0057 0.0049 0.0027 0.0031 0.0058 0.0034 0.0065 0.0033 0.0019 0.0064 0.0012 0.0041 0.0073 0.0034 0.0034 0.0060 0.0065 0.0056 0.0099 0.0086 0.0067 0.0043 0.0087 0.0034 0.0047 0.0042 Formate 0.0499 0.0669 0.0388 0.0572 0.0632 0.0564 0.0531 0.0962 0.0588 0.0612 0.0564 0.0490 0.0410 0.0574 0.0575 0.0482 0.0478 0.0438 0.0383 0.0335 0.0444 0.0490 0.0568 0.0296 0.0290 0.0280 0.0266 0.0223 0.0299 0.0278 0.0308 0.0266 0.0275 0.0220 0.0305 0.0311 0.0267 0.0270 0.0237 0.0466 0.0215 0.0320 0.0245 0.2050 0.0680 0.0697 0.0608 0.0628 0.0576 0.0520 0.0456 0.0423 0.0410 0.0579 0.0475 0.0509 0.0497 0.0505 0.0600 0.0419 0.0397 0.0266 0.0396 0.0394 0.0448 0.0357 0.0401 0.0353 0.0601 0.0362 0.0368 0.0416 0.0367 0.0414 0.0416 0.0464 0.0413 0.0373 0.0417 0.0384 0.0466 0.0366 0.0397 0.0648 0.0404 0.0903 Glucose 0.5654 0.9607 0.2368 0.6665 0.4707 0.3633 0.6141 3.9252 1.6657 0.7769 0.5121 1.0189 0.3784 0.7353 1.4352 0.5466 0.4768 0.3581 0.2421 0.2839 0.5174 0.5520 0.2827 0.9181 0.8031 1.0072 0.7046 0.5325 0.8236 0.4277 1.6283 0.7213 1.6039 0.7793 1.1346 0.6617 0.6297 1.1616 0.4983 1.4216 0.3596 1.1269 0.3960 0.5670 0.4118 0.6094 0.5298 0.5446 0.4191 0.7999 0.5364 0.6960 0.4782 1.4180 0.4782 0.7758 0.9484 0.5442 0.9115 0.3749 0.5414 0.3398 0.3725 0.6867 0.5694 0.6273 0.5067 0.3316 3.0321 0.5431 0.8147 0.5892 0.5503 1.2665 0.5383 1.0800 1.0082 0.7951 0.6709 0.4887 1.8732 0.4069 0.8981 0.5846 0.3044 0.4498 Glutamate 0.1234 0.1293 0.0280 0.0249 0.1523 0.1759 0.1640 0.0529 0.1474 0.1321 0.0694 0.0701 0.0810 0.1291 0.1451 0.1345 0.1102 0.0648 0.0624 0.1296 0.0432 0.1277 0.0610 0.1489 0.0330 0.0702 0.0665 0.0513 0.1643 0.0623 0.1279 0.1535 0.0538 0.1034 0.0899 0.0567 0.0985 0.1649 0.0625 0.1201 0.0701 0.1337 0.1161 0.0805 0.0592 0.1000 0.0972 0.1010 0.1573 0.1534 0.0817 0.1134 0.1409 0.0920 0.1021 0.1298 0.0649 0.0715 0.2274 0.1070 0.1078 0.1427 0.0399 0.0832 0.1354 0.0914 0.1363 0.0723 0.0570 0.1247 0.0026 0.0890 0.1286 0.0621 0.0482 0.1014 0.1222 0.0765 0.1258 0.1255 0.1139 0.0499 0.1388 0.0367 0.0477 0.0699 Glutamine 0.1578 0.1506 0.0543 0.1105 0.2160 0.1705 0.1629 0.1133 0.1861 0.2639 0.1371 0.1135 0.1776 0.2069 0.1763 0.2192 0.1403 0.1206 0.1428 0.2255 0.0879 0.2112 0.1111 0.2504 0.0884 0.0825 0.1226 0.1235 0.2500 0.1373 0.2464 0.2712 0.1643 0.1761 0.1665 0.1974 0.1938 0.3031 0.0945 0.2164 0.1359 0.2173 0.2272 0.1794 0.1259 0.1124 0.1635 0.1757 0.1602 0.0726 0.1565 0.2192 0.2562 0.1735 0.1864 0.2176 0.1251 0.1428 0.0935 0.1062 0.2478 0.2973 0.0879 0.1699 0.2242 0.1180 0.2257 0.1199 0.1149 0.2300 0.1632 0.1473 0.2398 0.1265 0.0891 0.2029 0.2523 0.1147 0.2048 0.2278 0.2152 0.1071 0.2634 0.0742 0.0667 0.1300 Glycerol 0.0831 0.0961 0.0449 0.0660 0.1337 0.0975 0.1051 0.1063 0.1052 0.1098 0.0739 0.1211 0.0864 0.1149 0.0983 0.1114 0.0882 0.1327 0.0986 0.1295 0.0948 0.1011 0.0796 0.1031 0.0581 0.0878 0.0761 0.0816 0.1059 0.0944 0.0958 0.1055 0.0719 0.0855 0.0990 0.0588 0.0843 0.1105 0.0753 0.1053 0.0856 0.0984 0.0962 0.0902 0.0899 0.0847 0.0778 0.0922 0.0974 0.0932 0.0901 0.1395 0.1244 0.1403 0.0921 0.1079 0.0894 0.0796 0.1061 0.0938 0.1071 0.1367 0.0595 0.0971 0.0936 0.0847 0.1111 0.0808 0.1083 0.0981 0.0647 0.0838 0.1025 0.0780 0.0664 0.1036 0.1071 0.1009 0.1091 0.1120 0.0987 0.0824 0.1217 0.0849 0.0791 0.0814 Glycine 0.0551 0.0587 0.0325 0.1177 0.0626 0.0784 0.0835 0.0462 0.0622 0.0967 0.0746 0.0382 0.0769 0.0583 0.0743 0.1104 0.0526 0.0591 0.0704 0.0523 0.0445 0.0582 0.0356 0.0775 0.0548 0.0334 0.0527 0.0719 0.1191 0.0991 0.0740 0.0886 0.0766 0.0845 0.0636 0.1113 0.0683 0.1525 0.0567 0.0617 0.0596 0.0720 0.0624 0.0421 0.0417 0.0425 0.1148 0.0642 0.0598 0.0671 0.0700 0.0743 0.0915 0.0569 0.0679 0.0611 0.0578 0.0695 0.0850 0.0604 0.1268 0.0697 0.0564 0.0751 0.0681 0.0635 0.0609 0.0434 0.0433 0.0816 0.0554 0.0730 0.1026 0.0386 0.0327 0.0603 0.1101 0.0378 0.0752 0.0763 0.1347 0.0471 0.0651 0.0547 0.0549 0.0347 Hippurate 0.0070 0.0188 0.0071 0.0071 0.0821 0.0137 0.0171 0.0174 0.0262 0.0850 0.1068 0.0094 0.0254 0.0131 0.0118 0.1179 0.0043 0.0060 0.1049 0.0118 0.0400 0.0483 0.0107 0.0459 0.0062 0.0073 0.0216 0.0050 0.0724 0.0085 0.0116 0.0166 0.0146 0.0069 0.0211 0.0120 0.0768 0.1148 0.0257 0.0229 0.0145 0.0095 0.0055 0.0058 0.0091 0.0087 0.0055 0.0281 0.0098 0.0179 0.0257 0.0905 0.0687 0.0098 0.0585 0.0128 0.0143 0.0835 0.0122 0.0091 0.0595 0.0086 0.0073 0.0273 0.0228 0.0208 0.0105 0.0044 0.0130 0.0076 0.0109 0.0764 0.0076 0.0145 0.0068 0.0045 0.0068 0.0094 0.0050 0.0231 0.0378 0.0229 0.0059 0.0079 0.0105 0.0099 Histidine 0.0618 0.0120 0.0069 0.0006 0.0199 0.0023 0.0075 0.0001 0.0210 0.0002 0.0103 0.0004 0.0004 0.0022 0.0010 0.0001 0.0011 0.0001 0.0005 0.0027 0.0026 0.0007 0.0019 0.0022 0.0345 0.0003 0.0011 0.0011 0.0007 0.0015 0.0004 0.0151 0.0002 0.0007 0.0083 0.0012 0.0020 0.0011 0.0010 0.0289 0.0137 0.0300 0.0516 0.0430 0.0144 0.0064 0.0007 0.0174 0.0037 0.0078 0.0003 0.0019 0.0095 0.0002 0.0010 0.0018 0.0010 0.0003 0.0002 0.0005 0.0009 0.0063 0.0011 0.0002 0.0027 0.0004 0.0332 0.0008 0.0004 0.0022 0.0002 0.0012 0.0012 0.0007 0.0123 0.0002 0.0000 0.0026 0.0018 0.0005 0.0009 0.0009 0.0287 0.0015 0.0122 0.0325 Isobutyrate 0.0082 0.0066 0.0020 0.0052 0.0071 0.0058 0.0076 0.0072 0.0108 0.0070 0.0043 0.0062 0.0055 0.0082 0.0070 0.0064 0.0052 0.0070 0.0073 0.0064 0.0043 0.0083 0.0044 0.0061 0.0066 0.0055 0.0050 0.0038 0.0057 0.0036 0.0072 0.0077 0.0058 0.0050 0.0058 0.0041 0.0043 0.0066 0.0041 0.0055 0.0040 0.0076 0.0046 0.0083 0.0048 0.0050 0.0059 0.0062 0.0072 0.0064 0.0061 0.0065 0.0058 0.0069 0.0050 0.0082 0.0055 0.0049 0.0072 0.0059 0.0052 0.0080 0.0030 0.0082 0.0064 0.0062 0.0092 0.0054 0.0101 0.0070 0.0045 0.0036 0.0082 0.0067 0.0060 0.0077 0.0049 0.0041 0.0076 0.0071 0.0071 0.0128 0.0077 0.0037 0.0038 0.0066 Isoleucine 0.0379 0.0282 0.0185 0.0178 0.0372 0.0346 0.0314 0.0258 0.0472 0.0353 0.0201 0.0292 0.0310 0.0352 0.0444 0.0261 0.0290 0.0221 0.0170 0.0346 0.0195 0.0369 0.0267 0.0378 0.0328 0.0441 0.0318 0.0231 0.0305 0.0229 0.0493 0.0530 0.0394 0.0326 0.0289 0.0303 0.0367 0.0402 0.0209 0.0360 0.0281 0.0372 0.0336 0.0387 0.0221 0.0372 0.0345 0.0260 0.0356 0.0324 0.0322 0.0292 0.0301 0.0314 0.0292 0.0345 0.0288 0.0240 0.0399 0.0200 0.0411 0.0564 0.0165 0.0385 0.0288 0.0226 0.0432 0.0249 0.0287 0.0347 0.0211 0.0207 0.0350 0.0374 0.0257 0.0329 0.0425 0.0224 0.0332 0.0381 0.0318 0.0235 0.0349 0.0188 0.0234 0.0318 Lactate 0.7096 0.6718 0.4656 0.6353 0.8256 0.5387 0.7483 0.8527 1.1229 0.7012 0.6132 0.7367 0.5526 0.8103 0.9945 0.5894 0.3257 0.9032 0.4717 0.9088 0.6558 0.7882 0.5516 0.7190 1.3499 0.6127 0.5381 0.4621 0.7757 0.6348 0.5958 0.7731 0.9299 0.5177 0.8200 1.0773 0.9429 0.6746 0.5428 0.8960 0.3526 1.2997 0.6507 0.5692 0.4335 0.4958 0.6243 0.4225 0.6707 0.8472 1.1017 0.7887 0.6937 0.9446 0.4300 0.7907 0.6974 0.6229 0.5163 0.6817 0.5152 1.5837 0.3978 0.5189 0.6361 0.6667 1.1706 0.7422 0.8162 0.6336 0.6503 0.6031 0.5731 0.6364 0.5130 0.6892 0.6962 0.4532 0.8641 0.7747 0.6120 0.5831 0.6683 0.6018 0.3690 0.7447 Leucine 0.1378 0.0942 0.0720 0.0800 0.1228 0.1261 0.0962 0.0986 0.1588 0.1189 0.0610 0.0826 0.0780 0.1177 0.1295 0.0721 0.0870 0.0652 0.0692 0.0975 0.0657 0.1232 0.0907 0.0999 0.1502 0.1584 0.1177 0.0923 0.1045 0.0883 0.1630 0.1724 0.1479 0.1020 0.1181 0.1139 0.1160 0.1078 0.0806 0.1190 0.1020 0.1347 0.1352 0.1503 0.0840 0.1090 0.1198 0.0903 0.1305 0.0958 0.1040 0.0909 0.0954 0.0930 0.0910 0.1131 0.0788 0.0835 0.1412 0.0682 0.1001 0.1708 0.0567 0.1415 0.0941 0.1046 0.1587 0.0990 0.1144 0.1267 0.0998 0.0699 0.1265 0.1289 0.0998 0.1065 0.1354 0.0860 0.1173 0.1274 0.0894 0.1032 0.1000 0.0514 0.1007 0.1233 Lysine+Arginine 0.0860 0.0775 0.0114 0.0173 0.1211 0.1042 0.1057 0.0416 0.1040 0.1010 0.0257 0.0612 0.0642 0.1042 0.0949 0.0927 0.0813 0.0714 0.0579 0.0999 0.0462 0.0999 0.0522 0.1066 0.0398 0.0698 0.0590 0.0468 0.1024 0.0387 0.1128 0.1303 0.0728 0.0684 0.0711 0.0525 0.0884 0.1117 0.0453 0.0875 0.0668 0.1024 0.0513 0.0867 0.0543 0.0623 0.0793 0.0799 0.1066 0.0817 0.0677 0.0881 0.1065 0.0641 0.0767 0.1023 0.0484 0.0636 0.1068 0.0595 0.0821 0.1044 0.0229 0.0828 0.0975 0.0676 0.1236 0.0332 0.0628 0.1103 0.0183 0.0214 0.1127 0.0633 0.0427 0.0925 0.0566 0.0337 0.0927 0.1115 0.0780 0.0495 0.1014 0.0202 0.0501 0.0653 Methionine 0.0208 0.0167 0.0027 0.0171 0.0249 0.0212 0.0181 0.0137 0.0449 0.0303 0.0292 0.0674 0.0212 0.0234 0.0247 0.0231 0.0148 0.0166 0.0372 0.0258 0.0109 0.0269 0.0122 0.0296 0.0192 0.0100 0.0157 0.0151 0.0290 0.0214 0.0251 0.0299 0.0225 0.0215 0.0200 0.0460 0.0209 0.0329 0.0124 0.0262 0.0159 0.0269 0.0258 0.0222 0.0136 0.0140 0.0205 0.0196 0.0189 0.0098 0.0193 0.0241 0.0398 0.0754 0.0216 0.0260 0.0159 0.0207 0.0134 0.0185 0.0350 0.0367 0.0104 0.0217 0.0252 0.0162 0.0253 0.0138 0.0138 0.0257 0.0232 0.0160 0.0323 0.0164 0.0103 0.0231 0.0297 0.0132 0.0277 0.0244 0.0246 0.0133 0.0309 0.0077 0.0087 0.0157 Myoinositol 0.0288 0.0376 0.0111 0.0235 0.0772 0.0310 0.0408 0.0333 0.0470 0.0486 0.0435 0.0212 0.0416 0.0482 0.0329 0.0412 0.0286 0.0345 0.0286 0.0291 0.0183 0.0344 0.0225 0.0436 0.0118 0.0258 0.0274 0.0186 0.0496 0.0258 0.0310 0.0366 0.0162 0.0224 0.0142 0.0123 0.0352 0.0397 0.0324 0.0520 0.0294 0.0290 0.0351 0.0224 0.0278 0.0208 0.0257 0.0471 0.0412 0.0290 0.0395 0.0548 0.0594 0.0255 0.0604 0.0559 0.0343 0.0292 0.0333 0.0324 0.0364 0.0385 0.0220 0.0287 0.0596 0.0156 0.0273 0.0258 0.0266 0.0273 0.0177 0.0404 0.0266 0.0189 0.0217 0.0264 0.0466 0.0245 0.0334 0.0249 0.0175 0.0405 0.0375 0.0217 0.0208 0.0220 Ornithine 0.0261 0.0356 0.0213 0.0052 0.0538 0.0463 0.0479 0.0052 0.0240 0.0405 0.0040 0.0227 0.0277 0.0465 0.0375 0.0476 0.0414 0.0311 0.0244 0.0440 0.0165 0.0424 0.0190 0.0517 0.0059 0.0237 0.0240 0.0175 0.0507 0.0302 0.0434 0.0625 0.0141 0.0347 0.0248 0.0136 0.0383 0.0613 0.0171 0.0431 0.0258 0.0438 0.0379 0.0290 0.0226 0.0205 0.0261 0.0330 0.0515 0.0351 0.0283 0.0354 0.0519 0.0312 0.0346 0.0456 0.0175 0.0219 0.0468 0.0261 0.0405 0.0320 0.0098 0.0282 0.0409 0.0210 0.0573 0.0183 0.0084 0.0406 0.0094 0.0165 0.0469 0.0105 0.0067 0.0370 0.0392 0.0227 0.0350 0.0465 0.0344 0.0129 0.0454 0.0108 0.0104 0.0204 Phenylalanine 0.0164 0.0205 0.0333 0.0266 0.0472 0.0280 0.0377 0.0228 0.1100 0.0841 0.2134 0.1412 0.0361 0.0201 0.0602 0.0790 0.0174 0.0197 0.3350 0.0127 0.0132 0.1296 0.0349 0.0780 0.0223 0.0179 0.0613 0.0155 0.1041 0.0481 0.0221 0.0357 0.0203 0.0150 0.0807 0.1087 0.0476 0.0557 0.0337 0.0339 0.0193 0.0237 0.0176 0.0373 0.0191 0.0277 0.0174 0.0347 0.0248 0.0366 0.0305 0.0552 0.2127 0.1864 0.0649 0.0194 0.0330 0.1486 0.0242 0.0673 0.1392 0.0218 0.0143 0.0862 0.0292 0.0485 0.0197 0.0198 0.0379 0.0219 0.0161 0.0739 0.0601 0.0513 0.0222 0.0157 0.0248 0.0729 0.0715 0.0317 0.0262 0.0288 0.0215 0.0256 0.0180 0.0180 Propanediol 0.1728 0.1476 0.0411 0.0341 0.1065 0.1845 0.1437 0.1180 0.1663 0.1811 0.1422 0.1284 0.0777 0.0783 0.0753 0.1313 0.1293 0.1410 0.0959 0.0576 0.1182 0.0867 0.1555 0.2352 0.1634 0.1063 0.1384 0.1929 0.1285 0.1236 0.0551 0.2010 0.1210 0.1499 0.1716 0.1490 0.1108 0.1419 0.1358 0.1343 0.1847 0.1687 0.1844 0.0245 0.0324 0.0420 0.0228 0.0422 0.0544 0.0584 0.0246 0.0501 0.0514 0.0229 0.0279 0.0281 0.0213 0.0451 0.0309 0.0261 0.0590 0.0561 0.0209 0.0656 0.0476 0.0380 0.0447 0.0484 0.0409 0.0517 0.0501 0.0466 0.0362 0.0327 0.0294 0.0469 0.0397 0.0304 0.0660 0.0754 0.0368 0.0272 0.0514 0.0323 0.0283 0.0314 Sarcosine 0.0003 0.0053 0.0071 0.0045 0.0087 0.0093 0.0079 0.0013 0.0046 0.0042 0.0025 0.0032 0.0020 0.0076 0.0046 0.0066 0.0076 0.0027 0.0041 0.0080 0.0019 0.0056 0.0015 0.0124 0.0041 0.0070 0.0063 0.0049 0.0120 0.0081 0.0113 0.0153 0.0075 0.0143 0.0063 0.0055 0.0111 0.0168 0.0041 0.0136 0.0090 0.0109 0.0109 0.0061 0.0044 0.0042 0.0063 0.0071 0.0106 0.0053 0.0046 0.0074 0.0090 0.0035 0.0064 0.0084 0.0018 0.0054 0.0084 0.0035 0.0110 0.0081 0.0028 0.0031 0.0074 0.0021 0.0090 0.0024 0.0000 0.0090 0.0027 0.0026 0.0091 0.0015 0.0005 0.0074 0.0111 0.0034 0.0092 0.0110 0.0074 0.0026 0.0104 0.0003 0.0034 0.0027 Sucrose 0.0005 0.0001 0.0030 0.0020 0.0007 0.0045 0.0022 0.0444 0.0030 0.0113 0.0044 0.0080 0.0029 0.0011 0.0020 0.0067 0.0004 0.0020 0.0031 0.0002 0.0021 0.0019 0.0003 0.0088 0.0006 0.0002 0.0007 0.0000 0.0031 0.0003 0.0005 0.0019 0.0010 0.0019 0.0244 0.0013 0.0010 0.0018 0.0000 0.0050 0.0011 0.0017 0.0031 0.0022 0.0043 0.0016 0.0021 0.0018 0.0052 0.0004 0.0023 0.0121 0.0106 0.0128 0.0055 0.0033 0.0029 0.0048 0.0055 0.0028 0.0038 0.0009 0.0026 0.0004 0.0037 0.0017 0.0004 0.0017 0.0008 0.0023 0.0063 0.0145 0.0011 0.0197 0.0030 0.0014 0.0060 0.0270 0.0016 0.0019 0.0049 0.0023 0.0026 0.0088 0.0003 0.0002 Trimethylamine 0.0019 0.0025 0.0031 0.0014 0.0052 0.0032 0.0029 0.0005 0.0010 0.0017 0.0016 0.0008 0.0012 0.0045 0.0014 0.0026 0.0025 0.0015 0.0006 0.0028 0.0008 0.0021 0.0010 0.0027 0.0009 0.0015 0.0000 0.0002 0.0020 0.0012 0.0019 0.0034 0.0002 0.0011 0.0001 0.0001 0.0009 0.0025 0.0003 0.0031 0.0020 0.0021 0.0037 0.0026 0.0015 0.0008 0.0010 0.0030 0.0032 0.0016 0.0010 0.0020 0.0024 0.0010 0.0019 0.0044 0.0004 0.0009 0.0023 0.0010 0.0015 0.0004 0.0004 0.0005 0.0033 0.0001 0.0041 0.0016 0.0002 0.0023 0.0012 0.0005 0.0030 0.0004 0.0000 0.0029 0.0015 0.0008 0.0030 0.0026 0.0013 0.0004 0.0044 0.0000 0.0009 0.0009 Tryptophan 0.0347 0.0304 0.0187 0.0397 0.0510 0.0934 0.0746 0.0440 0.0469 0.1061 0.0889 0.0139 0.0433 0.0359 0.0212 0.1145 0.0685 0.0352 0.1365 0.0178 0.0324 0.0721 0.0426 0.1330 0.0190 0.0561 0.0835 0.0128 0.1120 0.0532 0.0400 0.0709 0.0189 0.0094 0.1090 0.0473 0.0699 0.1174 0.0682 0.0849 0.0503 0.0343 0.0772 0.0546 0.0367 0.0292 0.0276 0.0326 0.0583 0.0720 0.0664 0.0785 0.0974 0.0159 0.0673 0.0322 0.0231 0.0988 0.0744 0.0440 0.0777 0.0251 0.0636 0.0532 0.0391 0.0801 0.0182 0.0703 0.0113 0.0271 0.0580 0.0841 0.0595 0.0433 0.0684 0.0260 0.0340 0.1238 0.0392 0.0719 0.0775 0.0949 0.0554 0.0544 0.0433 0.0467 Tyrosine 0.0118 0.0078 0.0050 0.0096 0.0106 0.0077 0.0110 0.0076 0.0171 0.0120 0.0075 0.0113 0.0090 0.0079 0.0108 0.0062 0.0079 0.0088 0.0092 0.0046 0.0031 0.0105 0.0071 0.0110 0.0168 0.0117 0.0111 0.0076 0.0084 0.0102 0.0104 0.0139 0.0121 0.0127 0.0104 0.0125 0.0123 0.0104 0.0059 0.0156 0.0067 0.0154 0.0107 0.0116 0.0074 0.0057 0.0105 0.0062 0.0079 0.0097 0.0096 0.0062 0.0116 0.0130 0.0098 0.0072 0.0065 0.0067 0.0102 0.0060 0.0090 0.0079 0.0046 0.0076 0.0079 0.0084 0.0123 0.0075 0.0072 0.0097 0.0117 0.0041 0.0093 0.0073 0.0070 0.0074 0.0133 0.0064 0.0073 0.0095 0.0071 0.0062 0.0092 0.0048 0.0059 0.0119 Unknown2.15ppm 0.0152 0.0146 0.0043 0.0086 0.0203 0.0177 0.0172 0.0096 0.0977 0.0235 0.1638 0.1340 0.0152 0.0203 0.0525 0.0211 0.0132 0.0127 0.2282 0.0202 0.0096 0.0999 0.0090 0.0365 0.0194 0.0083 0.0098 0.0092 0.0238 0.0347 0.0187 0.0233 0.0156 0.0194 0.0128 0.1038 0.0165 0.0272 0.0091 0.0214 0.0129 0.0193 0.0209 0.0340 0.0106 0.0123 0.0152 0.0161 0.0170 0.0107 0.0152 0.0185 0.2007 0.1784 0.0175 0.0212 0.0251 0.0874 0.0131 0.0502 0.0751 0.0246 0.0075 0.0682 0.0194 0.0229 0.0207 0.0100 0.0106 0.0192 0.0109 0.0125 0.0510 0.0381 0.0076 0.0196 0.0204 0.0172 0.0744 0.0188 0.0180 0.0102 0.0238 0.0053 0.0066 0.0107 Unknown2.16to2.17ppm 0.0081 0.0103 0.0039 0.0005 0.0146 0.0126 0.0138 0.0043 0.0648 0.0172 0.0638 0.0397 0.0084 0.0153 0.0326 0.0154 0.0110 0.0084 0.0946 0.0136 0.0047 0.0348 0.0046 0.0235 0.0020 0.0047 0.0042 0.0030 0.0148 0.0412 0.0101 0.0149 0.0073 0.0077 0.0058 0.0397 0.0071 0.0161 0.0055 0.0139 0.0072 0.0086 0.0119 0.0114 0.0061 0.0065 0.0078 0.0102 0.0130 0.0085 0.0096 0.0111 0.0902 0.0394 0.0119 0.0156 0.0140 0.0495 0.0107 0.0336 0.0391 0.0105 0.0032 0.0198 0.0136 0.0094 0.0137 0.0055 0.0068 0.0126 0.0009 0.0070 0.0531 0.0328 0.0038 0.0146 0.0089 0.0078 0.0327 0.0110 0.0098 0.0063 0.0163 0.0017 0.0032 0.0049 Unknown2.36to2.33ppm 0.0534 0.0484 0.0155 0.0409 0.0498 0.1258 0.0985 0.0474 0.0531 0.1183 0.0966 0.0175 0.0462 0.0500 0.0374 0.1186 0.0923 0.0412 0.1022 0.0367 0.0376 0.0783 0.0414 0.1513 0.0295 0.0695 0.0946 0.0137 0.1463 0.0592 0.0549 0.0858 0.0151 0.0193 0.1225 0.0531 0.0733 0.1435 0.0735 0.1037 0.0592 0.0507 0.0999 0.0683 0.0438 0.0408 0.0411 0.0328 0.0806 0.0973 0.0717 0.0864 0.0993 0.0226 0.0643 0.0494 0.0263 0.0953 0.1216 0.0561 0.0705 0.0425 0.0762 0.0615 0.0509 0.1012 0.0319 0.0853 0.0100 0.0406 0.0610 0.1071 0.0732 0.0516 0.0758 0.0371 0.0447 0.1438 0.0603 0.0921 0.1078 0.0568 0.0761 0.0610 0.0507 0.0578 Unknown5.08to5.11ppm 0.0029 0.0008 0.0030 0.0015 0.0009 0.0006 0.0024 0.0031 0.0251 0.0007 0.0379 0.0459 0.0008 0.0008 0.0116 0.0005 0.0000 0.0006 0.0783 0.0020 0.0012 0.0296 0.0021 0.0047 0.0053 0.0005 0.0021 0.0001 0.0003 0.0065 0.0002 0.0012 0.0019 0.0007 0.0008 0.0326 0.0001 0.0012 0.0021 0.0028 0.0001 0.0021 0.0010 0.0064 0.0006 0.0010 0.0009 0.0003 0.0002 0.0021 0.0026 0.0010 0.0434 0.0644 0.0006 0.0018 0.0041 0.0300 0.0040 0.0126 0.0240 0.0053 0.0001 0.0187 0.0021 0.0025 0.0002 0.0016 0.0014 0.0028 0.0023 0.0024 0.0099 0.0100 0.0051 0.0014 0.0015 0.0014 0.0213 0.0019 0.0022 0.0003 0.0009 0.0026 0.0005 0.0002 Valine 0.1036 0.0640 0.0398 0.0669 0.0797 0.0908 0.0730 0.0628 0.1081 0.0847 0.0430 0.0495 0.0541 0.0800 0.0852 0.0561 0.0603 0.0458 0.0516 0.0593 0.0446 0.0855 0.0617 0.0670 0.1060 0.1018 0.0929 0.0645 0.0929 0.0650 0.1365 0.1169 0.0894 0.0782 0.0856 0.0885 0.0738 0.0781 0.0617 0.0892 0.0712 0.1109 0.0843 0.1009 0.0527 0.0665 0.0845 0.0655 0.0881 0.0726 0.0730 0.0594 0.0620 0.0591 0.0628 0.0780 0.0516 0.0536 0.0950 0.0489 0.0638 0.0968 0.0425 0.0970 0.0608 0.0825 0.1060 0.0828 0.0836 0.0870 0.0730 0.0423 0.0929 0.0848 0.0719 0.0706 0.0828 0.0570 0.0834 0.0850 0.0739 0.0642 0.0686 0.0404 0.0600 0.0894 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2Hydroxybutyrate 2Hydroxyisovalerate 2methyl histidine 3Hydroxybutyrate Acetamide Acetate Acetone Alanine AlphaMannose Citrate1 Citrate2 Creatine Creatinine Dimethylamine Formate Glucose Glutamate Glutamine Glycerol Glycine Hippurate Histidine Isobutyrate Isoleucine Lactate Leucine Lysine+Arginine Methionine Myoinositol Ornithine Phenylalanine Propanediol Sarcosine Sucrose Trimethylamine Tryptophan Tyrosine Unknown2.15ppm Unknown2.16to2.17ppm Unknown2.36to2.33ppm Unknown5.08to5.11ppm Valine METABOLITES_END #END