#METABOLOMICS WORKBENCH ramkhattri_20221222_111644 DATATRACK_ID:3670 STUDY_ID:ST002418 ANALYSIS_ID:AN003939 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 2 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_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33001-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33002-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33002-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33003-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33003-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33004-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33004-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33005-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33005-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33006-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33006-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33007-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33007-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33010-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33010-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33011-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33011-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33012-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33012-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33014-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33014-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33015-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33015-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33016-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33016-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33017-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33017-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33018-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33018-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33020-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33020-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33022-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33022-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33023-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33023-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33024-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33024-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33026-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33026-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33028-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33028-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33029-6Wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33029-6Wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33030-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33030-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33031-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33031-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33032-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33032-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33033-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33033-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33035-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33035-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33037-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33037-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33039-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33039-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33040-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33040-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33041-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33041-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33042-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33042-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33043-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33043-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33044-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33044-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33046-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33046-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33047-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33047-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33048-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33048-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33050-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33050-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33051-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33051-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33052-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33052-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33054-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33054-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33056-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33056-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33057-6wk_Org Group:6-wk post op. RAW_FILE_NAME=Terence_AVF_33057-6wk_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33001-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33001-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33002-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33002-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33003-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33003-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33004-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33004-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33005-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33005-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33006-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33006-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33007-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33007-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33010-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33010-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33012-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33012-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33014-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33014-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33015-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33015-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33016-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33016-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33017-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33017-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33018-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33018-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33020-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33020-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33022-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33022-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33023-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33023-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33024-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33024-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33026-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33026-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33028-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33028-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33029-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33029-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33030-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33030-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33031-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33031-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33032-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33032-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33033-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33033-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33035-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33035-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33037-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33037-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33038-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33038-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33039-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33039-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33040-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33040-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33041-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33041-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33042-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33042-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33043-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33043-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33044-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33044-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33046-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33046-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33047-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33047-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33048-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33048-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33050-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33050-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33051-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33051-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33052-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33052-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33053-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33053-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33054-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33054-B_Org SUBJECT_SAMPLE_FACTORS - Terence_AVF_33056-B_Org Group:Baseline RAW_FILE_NAME=Terence_AVF_33056-B_Org #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_Lipid_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: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_Lipid_Phase_Procedures.docx SP:PROCESSING_METHOD Lyophilization and Homogenization SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACTION_METHOD Modified FOLCH extraction for lipid phase samples SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION In 700 microliter of CDCl3 with 10 mM of pyrazine as internal standard for lipid SP:SAMPLE_RESUSPENSION phase samples SP:SAMPLE_SPIKING 10 mM of TSP for urine samples #CHROMATOGRAPHY #ANALYSIS AN:LABORATORY_NAME McKnight Brain Institute AN:ANALYSIS_TYPE NMR AN:ANALYSIS_PROTOCOL_FILE AVF-NMR_Lipid_Phase_Procedures.docx AN:ACQUISITION_DATE 08/02/2022 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 CDCl3 NM:STANDARD_CONCENTRATION 10 mM TSP NM:SPECTROMETER_FREQUENCY 600 MHz NM:NMR_PROBE 5mm TXI CryoProbe NM:NMR_SOLVENT 700 uL of CDCl3 with 10 mM pyrazine NM:NMR_TUBE_SIZE 5 mm O.D. NM:SHIMMING_METHOD Topshim NM:PULSE_SEQUENCE noesy1d NM:WATER_SUPPRESSION none NM:PULSE_WIDTH 90-degree NM:RECEIVER_GAIN 106.7 NM:CHEMICAL_SHIFT_REF_CPD TPS 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 7.26 ppm for CDCl3 NM:BINNED_INCREMENT NA NM:BINNED_DATA_PROTOCOL_FILE NA NM:BINNED_DATA_EXCLUDED_RANGE NA #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Peak intensity NMR_METABOLITE_DATA_START Samples Terence_AVF_33001-6wk_Org Terence_AVF_33002-6wk_Org Terence_AVF_33003-6wk_Org Terence_AVF_33004-6wk_Org Terence_AVF_33005-6wk_Org Terence_AVF_33006-6wk_Org Terence_AVF_33007-6wk_Org Terence_AVF_33010-6wk_Org Terence_AVF_33011-6wk_Org Terence_AVF_33012-6wk_Org Terence_AVF_33014-6wk_Org Terence_AVF_33015-6wk_Org Terence_AVF_33016-6wk_Org Terence_AVF_33017-6wk_Org Terence_AVF_33018-6wk_Org Terence_AVF_33020-6wk_Org Terence_AVF_33022-6wk_Org Terence_AVF_33023-6wk_Org Terence_AVF_33024-6wk_Org Terence_AVF_33026-6wk_Org Terence_AVF_33028-6wk_Org Terence_AVF_33029-6Wk_Org Terence_AVF_33030-6wk_Org Terence_AVF_33031-6wk_Org Terence_AVF_33032-6wk_Org Terence_AVF_33033-6wk_Org Terence_AVF_33035-6wk_Org Terence_AVF_33037-6wk_Org Terence_AVF_33039-6wk_Org Terence_AVF_33040-6wk_Org Terence_AVF_33041-6wk_Org Terence_AVF_33042-6wk_Org Terence_AVF_33043-6wk_Org Terence_AVF_33044-6wk_Org Terence_AVF_33046-6wk_Org Terence_AVF_33047-6wk_Org Terence_AVF_33048-6wk_Org Terence_AVF_33050-6wk_Org Terence_AVF_33051-6wk_Org Terence_AVF_33052-6wk_Org Terence_AVF_33054-6wk_Org Terence_AVF_33056-6wk_Org Terence_AVF_33057-6wk_Org Terence_AVF_33001-B_Org Terence_AVF_33002-B_Org Terence_AVF_33003-B_Org Terence_AVF_33004-B_Org Terence_AVF_33005-B_Org Terence_AVF_33006-B_Org Terence_AVF_33007-B_Org Terence_AVF_33010-B_Org Terence_AVF_33012-B_Org Terence_AVF_33014-B_Org Terence_AVF_33015-B_Org Terence_AVF_33016-B_Org Terence_AVF_33017-B_Org Terence_AVF_33018-B_Org Terence_AVF_33020-B_Org Terence_AVF_33022-B_Org Terence_AVF_33023-B_Org Terence_AVF_33024-B_Org Terence_AVF_33026-B_Org Terence_AVF_33028-B_Org Terence_AVF_33029-B_Org Terence_AVF_33030-B_Org Terence_AVF_33031-B_Org Terence_AVF_33032-B_Org Terence_AVF_33033-B_Org Terence_AVF_33035-B_Org Terence_AVF_33037-B_Org Terence_AVF_33038-B_Org Terence_AVF_33039-B_Org Terence_AVF_33040-B_Org Terence_AVF_33041-B_Org Terence_AVF_33042-B_Org Terence_AVF_33043-B_Org Terence_AVF_33044-B_Org Terence_AVF_33046-B_Org Terence_AVF_33047-B_Org Terence_AVF_33048-B_Org Terence_AVF_33050-B_Org Terence_AVF_33051-B_Org Terence_AVF_33052-B_Org Terence_AVF_33053-B_Org Terence_AVF_33054-B_Org Terence_AVF_33056-B_Org 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 1CH phospholipids+TG 3.6340 1.0504 2.5547 1.9238 1.6468 1.9531 1.8846 2.6215 3.0666 1.7291 1.6234 2.2769 1.6390 2.2784 2.3215 1.3817 2.5144 1.6924 1.5293 2.8150 1.3052 4.7199 2.2045 1.6477 4.1605 2.4413 2.2899 1.4383 2.2370 1.3465 1.4449 1.5650 2.7483 2.3997 3.0470 1.4668 2.2819 2.7214 1.0097 2.0549 1.5053 2.5450 3.3122 4.0734 1.7722 2.4618 2.3607 1.2111 1.2220 0.8959 2.1398 3.7806 2.4896 1.3869 2.2172 1.9423 2.2847 1.0955 1.5076 2.0405 1.3312 2.3100 0.9851 3.6098 1.7992 1.2853 4.1289 2.7000 2.3272 2.5574 2.0672 1.3115 1.6988 3.4885 3.0925 2.5159 2.0687 3.8112 2.1085 1.6483 2.0030 1.4860 1.4439 1.4252 2.7128 2.4037 C18-CH3 chol 12.5077 4.7347 8.0799 6.3484 4.6320 8.0920 6.3740 10.1213 10.7043 6.7436 5.7629 8.1198 7.3950 7.6573 8.3026 5.5676 8.1446 5.7464 4.9520 10.3317 4.5580 17.1132 8.3717 6.5757 15.1895 8.9606 8.1435 4.9101 7.9968 5.5929 6.6758 5.5845 9.8864 7.9038 11.6247 6.8757 8.3605 11.1018 3.6157 7.4984 5.0218 9.7072 11.4369 15.8251 5.8828 8.5930 8.1012 4.6036 5.0928 3.7284 8.2490 13.6949 8.7032 5.5189 7.4804 6.7636 6.2050 4.6853 7.3193 7.6294 5.1950 10.6606 3.5650 12.8769 7.1189 5.6607 14.6591 10.2521 8.8121 6.1257 8.0971 5.2437 6.6716 10.0709 11.2880 8.5397 7.6779 14.7444 7.7412 7.2398 6.0862 5.3459 4.0012 4.6147 9.8837 8.1668 C19-CH3 Esterified Chol 5.2210 1.9762 2.9955 2.7185 1.8004 3.2815 2.5781 4.4210 4.2158 2.8235 2.2964 3.1724 3.1202 3.1736 3.3082 2.4579 3.6714 2.3207 2.0933 4.0383 1.7430 6.4865 3.6658 2.6182 5.4522 3.5436 3.3106 2.1278 3.2327 2.2917 2.9982 2.2563 3.7489 3.1376 4.3869 3.1878 3.8517 4.6729 1.9671 3.1763 2.0144 4.0784 4.4644 6.3928 2.3732 3.3407 2.9855 1.9774 2.1750 1.6700 3.9346 5.4712 3.5131 2.3303 2.9758 2.8395 2.4584 2.1338 3.4019 3.2765 2.2887 4.1005 1.6495 5.2005 3.0821 2.5610 5.4245 4.3853 3.7620 3.5080 3.2041 2.1394 2.9195 4.0469 4.3506 3.4360 3.1345 5.4937 3.8945 3.4682 2.6151 2.4894 1.6633 1.7594 4.1345 3.0680 C19-CH3 free Chol 9.3086 3.7408 6.4504 4.7130 3.7783 6.3628 5.1493 7.3333 8.5578 5.1017 4.6935 6.5610 5.6454 6.0609 6.6730 4.2682 5.7771 4.6772 3.9891 8.3320 3.8481 13.8154 6.3794 5.2870 12.6483 7.2064 6.5041 3.8610 6.4851 4.6076 5.0885 4.6330 8.2494 6.2947 9.4127 5.0201 6.2925 8.5653 2.4265 5.7905 4.0826 7.2900 9.0116 12.2912 4.6497 6.9765 6.7856 3.6599 4.0805 2.9949 6.0090 10.9292 6.9648 4.4678 6.1672 5.4171 5.1793 3.6501 5.2254 6.0036 4.2035 8.6119 2.8835 10.2550 5.6284 4.1477 12.2021 7.9591 6.6457 6.4003 6.4006 4.2634 5.0993 7.7241 9.0829 6.8011 6.1239 12.0564 5.2477 5.1518 4.6110 4.0037 3.1118 3.8601 7.6472 6.7661 CH2CH2CH2(CH2)-fatty acyl chains 183.4818 76.9600 79.0586 89.0360 53.8293 84.2568 91.3179 181.5618 127.0096 105.6444 62.7796 84.9128 77.4549 162.8190 131.2246 67.4817 165.4129 82.9812 77.9015 169.6534 48.3226 211.1317 110.6078 70.7619 143.8135 88.8066 110.7417 101.6887 70.7312 85.9566 105.5147 64.6095 131.2462 68.1998 119.8466 168.3997 223.2615 180.4875 71.0306 100.3171 54.4469 112.1759 146.5299 211.3227 73.2959 97.8866 74.2041 68.0855 72.4754 58.8490 180.8647 144.3700 92.9999 57.3482 84.4526 70.4415 88.3694 50.0202 142.6131 120.1602 82.0658 140.3011 38.4308 172.5078 107.1726 94.0042 146.9914 111.5847 127.5146 90.7343 77.1754 87.4783 81.2052 99.4722 138.4194 135.1929 67.3150 133.0243 231.7487 193.0934 135.9101 100.7439 64.7065 65.2629 123.0657 80.0738 CH2-CH=CH-CH2-alpha18:1 19.9357 7.6809 8.9176 10.7202 7.2999 9.0300 9.6360 20.7376 13.9490 12.1949 6.6574 8.8920 8.0343 15.4239 15.7271 6.9390 20.5401 8.8754 7.8858 17.0452 4.8583 21.0363 11.7861 7.3298 17.0916 8.1975 12.4703 10.4609 8.0438 8.3892 10.8008 7.0364 13.2184 8.1600 12.1260 19.3099 23.7632 17.7238 8.0822 11.3706 6.3875 12.7136 15.0205 21.1264 8.5640 10.6791 8.0311 7.4060 7.9926 6.0308 18.4112 14.9249 10.0257 5.9502 8.8079 7.7927 10.0818 5.3384 17.2975 14.0327 8.3442 14.4641 4.2886 17.4194 11.6599 9.3889 17.9579 11.5702 15.3618 10.7287 8.7969 9.7822 8.4043 14.8964 15.6864 15.8315 7.3336 12.9632 27.3535 21.2906 14.9116 11.7264 6.6409 7.2200 13.9643 7.7438 CH2-CH=CH-CH2-alpha18:2or20:4 21.4979 7.4535 9.0302 8.0726 4.9985 7.8046 8.9367 17.5799 13.3843 9.1617 6.6587 9.5769 7.9530 15.7842 11.7039 7.0036 14.9676 8.3466 8.0479 17.4850 5.1011 25.8563 11.5025 7.4193 15.4691 11.8201 10.0144 9.3918 7.9155 8.2756 9.4410 6.6497 13.5611 7.5037 14.1128 13.8069 20.9171 21.3966 6.6949 10.3471 6.3973 11.4973 18.0926 25.9293 8.4455 10.6159 8.4038 6.6139 6.8590 5.6174 20.3828 17.0197 10.3976 5.7054 9.7067 7.5502 10.3503 5.1413 12.0353 10.7790 8.4638 14.7400 3.8021 20.6238 10.0937 6.9519 14.3119 12.6152 12.0655 9.7525 8.2448 8.2565 8.7052 13.1040 14.0092 14.4809 8.3816 17.8704 21.5503 18.2580 13.1786 9.3506 6.4200 6.5775 12.5650 10.5300 CH2COO-alpha 34.4351 13.1555 15.6145 16.0676 10.8794 15.2546 16.7904 32.5425 24.0823 19.7517 11.8080 16.2513 14.5332 29.5662 23.3513 11.8338 29.6564 14.8082 13.5782 30.9954 8.7030 39.9707 20.3229 13.2989 28.6697 17.5190 20.6946 17.0546 13.9268 14.6549 18.3324 11.0803 24.6804 13.8957 23.5241 28.4968 37.9924 32.1334 11.7002 18.8640 10.8125 22.0663 28.1065 39.6925 13.9426 18.4300 15.1443 12.0885 12.3597 9.7719 30.8473 28.6702 18.2961 10.1155 16.0218 13.6983 16.8952 8.5698 24.1548 21.1002 13.8465 25.2401 7.0430 31.7136 18.4371 15.1974 28.4195 21.5059 23.5888 17.4091 14.7494 14.6623 14.8653 20.6219 26.3281 23.9690 13.7253 26.6162 38.4101 32.3727 22.8566 17.4568 11.1529 11.3102 23.4499 15.6506 CH2n aliphatic chains 85.9032 40.9650 40.3588 45.1080 27.4732 43.0055 47.4440 93.2095 60.4758 64.7081 31.2690 42.0344 42.1471 95.5834 59.5963 34.6858 88.8602 39.5740 38.6562 81.3775 23.0560 92.3022 55.4401 37.8224 72.4043 39.8722 57.2273 49.8722 31.3319 42.7997 52.8956 25.8658 69.6852 33.8130 56.0654 88.5960 113.0618 84.4159 35.4744 50.8911 23.6542 63.4991 71.0672 99.7919 38.0012 46.6357 36.9862 36.1723 35.9506 29.9592 81.6727 69.0519 49.0908 30.2546 39.5734 35.8671 37.7981 24.9541 76.7986 59.4926 42.4123 69.9709 18.5004 77.0531 51.6514 47.2898 74.3168 53.1172 66.6877 45.3934 36.4342 40.4369 41.5584 42.7397 70.0746 57.4547 32.0765 60.7116 107.4509 96.4884 61.4867 49.3748 29.0758 29.0116 63.7088 36.6647 CH2_TG1 5.9971 2.3491 1.6328 2.5861 1.4131 1.7783 2.7873 6.2189 3.4489 3.5068 1.5157 1.9170 1.6431 6.3107 4.0500 1.5830 5.8744 2.4911 2.5548 5.7465 1.0951 5.7489 3.0759 1.4852 2.0759 1.8307 3.4305 3.6396 1.3946 2.5715 3.2840 1.6187 3.7016 1.2975 2.7723 6.4726 8.8886 5.7431 2.5499 2.9808 1.3231 3.1874 3.9017 6.4847 1.9399 2.2889 1.3875 1.9339 1.8734 1.6095 6.6277 3.5135 2.0247 1.0461 1.9860 1.6398 2.8076 0.9766 4.6054 3.6241 2.3176 3.7928 0.8477 4.7457 3.0007 2.6388 2.3711 2.6767 3.9951 2.9299 1.3973 2.5399 2.2460 2.2429 3.8554 4.0799 1.1314 2.4199 9.2188 7.5248 5.2295 3.3800 2.2877 2.0506 3.7500 1.5990 CH2_TG2 6.8823 1.9790 1.4219 2.6743 1.3304 1.2053 2.2931 5.9211 2.8167 3.1197 1.0327 1.2574 1.2806 5.5974 3.4702 1.0706 5.3732 1.9948 2.0870 5.1509 0.6410 4.8030 2.5401 0.9834 0.9637 1.3515 2.9244 3.0601 0.8934 2.1246 2.8866 1.1313 3.0863 0.8571 2.3622 6.0988 8.1568 4.9959 2.1304 2.6561 1.0808 3.3147 4.0886 5.5581 1.6544 1.7285 0.9779 1.5957 1.4889 1.3606 5.9433 2.9120 1.6131 0.7241 1.4910 1.2151 2.4925 0.6175 4.3443 3.1091 1.9557 3.2540 0.6149 3.9147 2.5312 2.0734 1.2613 2.1397 3.4408 3.2307 1.0722 2.1239 1.7576 2.0227 3.1981 3.4511 0.7426 1.6482 8.5459 6.8593 4.3147 2.8453 1.6821 1.5447 3.1750 1.0328 CH3-protons 81.6645 34.2527 45.6882 42.0833 27.9534 46.3592 41.8656 73.3472 63.7815 47.9284 33.9417 46.2318 42.4719 62.4818 56.2703 34.4179 64.1124 37.9219 35.1811 70.8146 27.4077 100.0877 52.4765 38.5311 80.4220 49.0521 51.5867 38.9721 42.9439 39.2139 46.7184 33.5147 63.4220 43.3069 65.9347 60.7888 77.5393 75.8922 28.5703 47.2386 29.1573 58.2614 70.1349 98.0347 37.3348 50.0666 44.0405 31.9112 34.5495 27.3143 66.9250 78.0869 51.3603 33.2380 45.1676 40.1999 41.6847 28.4650 57.8358 53.1888 37.8926 67.6441 22.4097 80.0309 48.5077 45.4227 85.3418 59.1992 57.8295 40.9334 44.9836 37.1294 41.2698 55.0717 68.1385 57.3046 40.4929 77.6259 75.0521 66.7341 52.6935 40.3537 31.4094 30.2260 60.6123 45.4370 CH=CH 39.9037 15.5458 19.2004 17.7205 10.9465 15.2031 18.8810 35.3527 26.8735 20.3544 13.9883 18.2003 14.9559 29.3905 26.6896 13.7157 29.0397 16.8168 15.3839 31.3061 9.6237 43.2060 21.2006 14.4797 31.2960 19.8387 23.6834 17.4047 14.9325 15.9128 18.7531 12.0124 26.4300 14.7342 26.0388 28.1428 39.9233 36.8393 13.5230 23.3212 10.5735 25.8262 32.1453 47.9894 17.1352 20.2303 17.4636 14.0124 13.4524 12.1907 37.1195 31.5039 21.6007 12.0648 17.2910 13.4032 18.8452 10.0540 24.7247 23.6493 16.4317 28.8201 7.7475 34.3864 19.8480 13.2165 27.7814 22.6563 27.7948 17.9318 16.2640 16.2026 16.9643 19.8460 29.2179 27.8588 14.9346 31.7782 40.8758 36.8610 22.0489 18.9734 11.0284 11.8593 27.4919 17.9247 CH-CH2-CH=CH 17.5334 6.6576 8.3885 6.8526 5.0829 5.1890 8.9848 14.7404 11.9813 8.7117 6.7066 8.1081 5.7521 13.6542 12.1829 6.0763 12.2010 8.1282 7.4082 13.1237 4.2740 18.1807 9.3435 6.0976 13.5841 9.1547 10.9556 7.1665 6.6889 6.3836 7.0156 4.6928 11.7664 6.5236 10.9274 10.2901 17.3969 15.9787 5.6171 11.3164 4.7750 11.4322 14.2040 22.4548 8.4136 8.8873 7.8812 6.5364 5.4689 5.5599 17.1022 14.0809 9.9605 4.9068 7.5764 5.7548 9.6264 4.1998 8.7658 10.1604 7.5905 11.3707 3.6536 14.2883 7.8352 4.3243 10.8246 9.4935 12.6415 8.4729 6.1392 6.3800 7.1752 8.4144 12.4819 12.1200 6.7672 14.0584 16.4015 15.2951 9.8351 7.8700 5.4755 4.7066 12.7742 8.0383 Cholesterol 33.1568 14.0587 22.4388 18.0186 12.7909 22.5799 17.8573 27.6469 28.9926 19.3026 16.1034 22.0621 20.5345 21.3411 22.8280 15.8653 22.3553 16.2081 14.7927 28.0888 13.6144 44.8911 22.8324 18.3192 39.1927 24.0108 22.5980 14.1076 21.9279 16.6881 19.2575 16.2490 27.7094 22.4722 31.4611 20.5754 24.3792 30.2012 10.7082 20.4978 13.8301 26.3467 30.1550 41.6390 16.5399 23.6517 22.0287 13.5773 15.1055 11.6862 23.2496 36.4624 24.1081 16.4025 21.3234 19.4491 18.1551 13.8372 21.6975 21.8758 15.9278 29.9980 11.1248 34.7543 20.6016 20.2078 42.4869 27.7185 24.1132 19.6297 22.4720 15.2078 18.6529 28.1923 30.0331 22.7607 20.5318 38.5327 21.4272 21.0328 18.4545 14.8444 14.1477 13.3043 26.8558 22.3595 CH phospholipid 1.4039 0.4170 0.7419 0.3864 0.4168 0.5022 0.8365 1.4236 1.1300 0.8223 0.4799 0.8275 0.5178 1.1153 0.9422 0.5335 1.5234 0.5207 0.4570 0.9771 0.2123 1.7146 0.8936 0.6515 2.0114 0.7915 0.8745 0.4423 0.3532 0.2730 0.4347 0.1623 1.1034 0.7346 0.7936 0.6853 1.2515 1.1578 0.5262 0.9016 0.3087 0.9527 1.4713 1.4173 0.6554 1.0292 0.8905 0.4870 0.3175 0.3488 1.3057 1.3299 1.1914 0.4652 0.8475 0.5630 0.6967 0.1800 0.7980 0.9410 0.4496 0.5127 0.2567 1.6251 0.6334 0.5331 1.8091 1.0326 1.0072 1.0699 0.5755 0.4273 0.5525 0.6880 1.1016 1.0840 0.6835 1.1591 1.4863 1.0513 0.3925 0.8672 0.3118 0.1940 0.8779 0.8799 CH TG 3.0385 1.1999 0.7198 1.2380 0.6512 0.8745 1.4195 3.0435 1.7634 1.6279 0.7714 0.8988 0.6728 3.2246 2.0222 0.8018 2.8013 1.3088 1.3859 2.8656 0.5846 2.6973 1.4346 0.6544 0.5194 0.8214 1.8344 1.9256 0.7254 1.3578 1.6229 0.8452 1.7519 0.5332 1.2507 3.2657 4.5954 2.7885 1.4385 1.4385 0.6329 1.5570 1.8304 3.0902 0.9156 1.0199 0.6043 0.9323 0.9107 0.8508 3.2862 1.6052 0.8851 0.5135 0.9121 0.7760 1.4621 0.5186 2.1657 1.8171 1.1749 1.8091 0.4580 2.2157 1.4718 1.2715 0.7262 1.1747 1.9360 1.4531 0.6045 1.3089 1.1647 1.0533 1.9137 2.0365 0.4302 1.0536 4.6779 3.8384 2.5692 1.6799 1.1355 1.0702 1.9427 0.7662 N+CH33 Pdt 6.8875 3.3902 4.2256 2.5036 1.9501 4.5687 5.3025 7.8565 6.6753 4.7211 4.6666 6.3049 3.6323 7.1489 6.3064 5.4866 7.6648 4.8891 3.2520 6.1172 2.4494 10.2145 5.8075 5.1727 14.6457 5.9752 5.4821 3.7519 2.8609 3.5801 3.6306 1.8934 7.2668 3.4943 4.6061 3.9474 7.3677 6.9604 2.1171 4.9750 1.7134 5.1478 8.3361 8.4102 3.0086 5.3939 4.7165 3.0506 2.8305 2.3934 6.7396 7.4916 6.1766 2.8365 4.3753 2.7425 2.3413 1.8972 5.0558 5.4201 3.0753 4.3006 1.7296 9.1050 3.9868 3.9357 10.8301 5.8521 4.8159 4.5678 3.2308 3.1467 3.3650 2.6274 5.6722 5.2921 4.1354 7.9031 6.6397 5.3542 1.7734 4.6536 1.2882 0.8736 4.3023 4.1814 N+CH33 SM 3.1046 1.1534 1.9524 1.4517 1.5486 1.7667 1.9020 3.0655 2.8330 2.5314 1.4368 2.3233 1.9061 1.9663 1.9758 1.4154 3.3327 1.2869 1.4643 1.8537 1.0983 3.2685 2.4667 1.7473 3.1942 2.0540 1.9986 1.4390 1.4400 0.7878 1.2171 0.7731 2.0759 2.5774 2.5044 1.2120 2.2484 2.4855 1.3675 1.7909 1.2217 2.5565 3.0792 3.2257 2.2970 2.3652 1.9822 1.5799 1.4048 0.9502 2.1336 3.3611 2.5976 1.5861 2.3665 2.1400 1.9136 0.9902 2.0142 1.7387 1.3736 1.6524 0.9440 2.9941 1.6620 2.5621 5.1222 2.4702 2.9979 2.4949 2.2015 1.2787 1.8635 2.4718 2.8381 2.5975 1.9468 2.7468 2.9014 2.1601 2.7200 2.2495 1.7454 0.7245 2.7424 2.6389 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 1CH phospholipids+TG C18-CH3 chol C19-CH3 Esterified Chol C19-CH3 free Chol CH2CH2CH2(CH2)-fatty acyl chains CH2-CH=CH-CH2-alpha18:1 CH2-CH=CH-CH2-alpha18:2or20:4 CH2COO-alpha CH2n aliphatic chains CH2_TG1 CH2_TG2 CH3-protons CH=CH CH-CH2-CH=CH Cholesterol CH phospholipid CH TG N+CH33 Pdt N+CH33 SM METABOLITES_END #END