#METABOLOMICS WORKBENCH bhun7404_20230523_174313 DATATRACK_ID:4038 STUDY_ID:ST002716 ANALYSIS_ID:AN004404 PROJECT_ID:PR001684 VERSION 1 CREATED_ON May 30, 2023, 10:43 am #PROJECT PR:PROJECT_TITLE Ventricle-specific myocardial protein and metabolite characterisation in healthy PR:PROJECT_TITLE humans, with differential regulation in end-stage cardiomyopathies PR:PROJECT_SUMMARY The left and right ventricles of the human heart are functionally and PR:PROJECT_SUMMARY developmentally distinct such that genetic or acquired insults can cause PR:PROJECT_SUMMARY dysfunction in one or both ventricles resulting in heart failure. First, we PR:PROJECT_SUMMARY performed unbiased quantitative mass spectrometry on the myocardium of 25-27 PR:PROJECT_SUMMARY pre-mortem cryopreserved non-diseased human hearts to compare the metabolome and PR:PROJECT_SUMMARY proteome between the normal left and right ventricles. Constituents of PR:PROJECT_SUMMARY gluconeogenesis, glycolysis, lipogenesis, lipolysis, fatty acid catabolism, the PR:PROJECT_SUMMARY citrate cycle and oxidative phosphorylation were down-regulated in the left PR:PROJECT_SUMMARY ventricle, while glycogenesis, pyruvate and ketone metabolism were up-regulated. PR:PROJECT_SUMMARY Inter-ventricular significance of these metabolic pathways was then found to be PR:PROJECT_SUMMARY diminished within end-stage dilated cardiomyopathy and ischaemic cardiomyopathy PR:PROJECT_SUMMARY (n = 30-33), while heart failure-associated pathways were increased in the left PR:PROJECT_SUMMARY ventricle relative to the right within ischaemic cardiomyopathy, such as fluid PR:PROJECT_SUMMARY sheer-stress, increased glutamine to glutamate ratio, and down-regulation of PR:PROJECT_SUMMARY contractile proteins indicating a left ventricular pathological bias. PR:INSTITUTE The University of Sydney PR:LAST_NAME Hunter PR:FIRST_NAME Benjamin PR:ADDRESS John Hopkins Dr, Camperdown, NSW, 2006, Australia PR:EMAIL benjamin.hunter@sydney.edu.au PR:PHONE +61422525639 #STUDY ST:STUDY_TITLE Ventricle-specific myocardial protein and metabolite characterisation in healthy ST:STUDY_TITLE humans, with differential regulation in end-stage cardiomyopathies (Part 1) ST:STUDY_SUMMARY The left and right ventricles of the human heart are functionally and ST:STUDY_SUMMARY developmentally distinct such that genetic or acquired insults can cause ST:STUDY_SUMMARY dysfunction in one or both ventricles resulting in heart failure. First, we ST:STUDY_SUMMARY performed unbiased quantitative mass spectrometry on the myocardium of 25-27 ST:STUDY_SUMMARY pre-mortem cryopreserved non-diseased human hearts to compare the metabolome and ST:STUDY_SUMMARY proteome between the normal left and right ventricles. Constituents of ST:STUDY_SUMMARY gluconeogenesis, glycolysis, lipogenesis, lipolysis, fatty acid catabolism, the ST:STUDY_SUMMARY citrate cycle and oxidative phosphorylation were down-regulated in the left ST:STUDY_SUMMARY ventricle, while glycogenesis, pyruvate and ketone metabolism were up-regulated. ST:STUDY_SUMMARY Inter-ventricular significance of these metabolic pathways was then found to be ST:STUDY_SUMMARY diminished within end-stage dilated cardiomyopathy and ischaemic cardiomyopathy ST:STUDY_SUMMARY (n = 30-33), while heart failure-associated pathways were increased in the left ST:STUDY_SUMMARY ventricle relative to the right within ischaemic cardiomyopathy, such as fluid ST:STUDY_SUMMARY sheer-stress, increased glutamine to glutamate ratio, and down-regulation of ST:STUDY_SUMMARY contractile proteins indicating a left ventricular pathological bias. ST:INSTITUTE University of Sydney ST:LAST_NAME Hunter ST:FIRST_NAME Benjamin ST:ADDRESS John Hopkins Dr, Camperdown, NSW, 2006, Australia ST:EMAIL benjamin.hunter@sydney.edu.au ST:PHONE +61422525639 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #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 Donor21 Raw_SmpID_9 Condition:Donor | Location:LV Year=2018; 2018_Run_position=83; 2018_Mass_Spec ID=1; RAW_FILE_NAME=83_1 SUBJECT_SAMPLE_FACTORS ICM9 Raw_SmpID_32 Condition:ICM | Location:LV Year=2018; 2018_Run_position=22; 2018_Mass_Spec ID=2; RAW_FILE_NAME=22_2 SUBJECT_SAMPLE_FACTORS ICM11 Raw_SmpID_33 Condition:ICM | Location:LV Year=2018; 2018_Run_position=2; 2018_Mass_Spec ID=3; RAW_FILE_NAME=2_3 SUBJECT_SAMPLE_FACTORS Donor18 Raw_SmpID_5 Condition:Donor | Location:LV Year=2018; 2018_Run_position=37; 2018_Mass_Spec ID=4; RAW_FILE_NAME=37_4 SUBJECT_SAMPLE_FACTORS ICM11 Raw_SmpID_34 Condition:ICM | Location:LV Year=2018; 2018_Run_position=3; 2018_Mass_Spec ID=6; RAW_FILE_NAME=3_6 SUBJECT_SAMPLE_FACTORS ICM4 Raw_SmpID_35 Condition:ICM | Location:LV Year=2018; 2018_Run_position=94; 2018_Mass_Spec ID=7; RAW_FILE_NAME=94_7 SUBJECT_SAMPLE_FACTORS Donor20 Raw_SmpID_4 Condition:Donor | Location:LV Year=2018; 2018_Run_position=29; 2018_Mass_Spec ID=8; RAW_FILE_NAME=29_8 SUBJECT_SAMPLE_FACTORS ICM8 Raw_SmpID_36 Condition:ICM | Location:LV Year=2018; 2018_Run_position=24; 2018_Mass_Spec ID=10; RAW_FILE_NAME=24_10 SUBJECT_SAMPLE_FACTORS ICM16 Raw_SmpID_27 Condition:ICM | Location:LV Year=2018; 2018_Run_position=79; 2018_Mass_Spec ID=11; RAW_FILE_NAME=79_11 SUBJECT_SAMPLE_FACTORS ICM12 Raw_SmpID_37 Condition:ICM | Location:LV Year=2018; 2018_Run_position=70; 2018_Mass_Spec ID=13; RAW_FILE_NAME=70_13 SUBJECT_SAMPLE_FACTORS Donor14 Raw_SmpID_12 Condition:Donor | Location:LV Year=2018; 2018_Run_position=20; 2018_Mass_Spec ID=14; RAW_FILE_NAME=20_14 SUBJECT_SAMPLE_FACTORS Donor25 Raw_SmpID_1 Condition:Donor | Location:LV Year=2018; 2018_Run_position=78; 2018_Mass_Spec ID=15; RAW_FILE_NAME=78_15 SUBJECT_SAMPLE_FACTORS ICM12 Raw_SmpID_43 Condition:ICM | Location:RV Year=2018; 2018_Run_position=57; 2018_Mass_Spec ID=17; RAW_FILE_NAME=57_17 SUBJECT_SAMPLE_FACTORS ICM11 Raw_SmpID_44 Condition:ICM | Location:RV Year=2018; 2018_Run_position=19; 2018_Mass_Spec ID=18; RAW_FILE_NAME=19_18 SUBJECT_SAMPLE_FACTORS DCM13 Raw_SmpID_47 Condition:DCM | Location:LV Year=2018; 2018_Run_position=4; 2018_Mass_Spec ID=19; RAW_FILE_NAME=4_19 SUBJECT_SAMPLE_FACTORS DCM5 Raw_SmpID_48 Condition:DCM | Location:LV Year=2018; 2018_Run_position=50; 2018_Mass_Spec ID=20; RAW_FILE_NAME=50_20 SUBJECT_SAMPLE_FACTORS Donor14 Raw_SmpID_26 Condition:Donor | Location:RV Year=2018; 2018_Run_position=92; 2018_Mass_Spec ID=21; RAW_FILE_NAME=92_21 SUBJECT_SAMPLE_FACTORS DCM10 Raw_SmpID_64 Condition:DCM | Location:RV Year=2018; 2018_Run_position=14; 2018_Mass_Spec ID=22; RAW_FILE_NAME=14_22 SUBJECT_SAMPLE_FACTORS DCM6 Raw_SmpID_53 Condition:DCM | Location:RV Year=2018; 2018_Run_position=18; 2018_Mass_Spec ID=23; RAW_FILE_NAME=18_23 SUBJECT_SAMPLE_FACTORS DCM13 Raw_SmpID_52 Condition:DCM | Location:RV Year=2018; 2018_Run_position=59; 2018_Mass_Spec ID=24; RAW_FILE_NAME=59_24 SUBJECT_SAMPLE_FACTORS Donor18 Raw_SmpID_23 Condition:Donor | Location:RV Year=2018; 2018_Run_position=72; 2018_Mass_Spec ID=25; RAW_FILE_NAME=72_25 SUBJECT_SAMPLE_FACTORS ICM9 Raw_SmpID_45 Condition:ICM | Location:RV Year=2018; 2018_Run_position=27; 2018_Mass_Spec ID=28; RAW_FILE_NAME=27_28 SUBJECT_SAMPLE_FACTORS Donor21 Raw_SmpID_24 Condition:Donor | Location:RV Year=2018; 2018_Run_position=87; 2018_Mass_Spec ID=29; RAW_FILE_NAME=87_29 SUBJECT_SAMPLE_FACTORS Donor20 Raw_SmpID_25 Condition:Donor | Location:RV Year=2018; 2018_Run_position=68; 2018_Mass_Spec ID=30; RAW_FILE_NAME=68_30 SUBJECT_SAMPLE_FACTORS DCM5 Raw_SmpID_54 Condition:DCM | Location:RV Year=2018; 2018_Run_position=55; 2018_Mass_Spec ID=31; RAW_FILE_NAME=55_31 SUBJECT_SAMPLE_FACTORS DCM7 Raw_SmpID_55 Condition:DCM | Location:RV Year=2018; 2018_Run_position=84; 2018_Mass_Spec ID=32; RAW_FILE_NAME=84_32 SUBJECT_SAMPLE_FACTORS ICM16 Raw_SmpID_42 Condition:ICM | Location:RV Year=2018; 2018_Run_position=49; 2018_Mass_Spec ID=33; RAW_FILE_NAME=49_33 SUBJECT_SAMPLE_FACTORS DCM10 Raw_SmpID_57 Condition:DCM | Location:LV Year=2018; 2018_Run_position=13; 2018_Mass_Spec ID=34; RAW_FILE_NAME=13_34 SUBJECT_SAMPLE_FACTORS DCM7 Raw_SmpID_49 Condition:DCM | Location:LV Year=2018; 2018_Run_position=63; 2018_Mass_Spec ID=35; RAW_FILE_NAME=63_35 SUBJECT_SAMPLE_FACTORS Donor3 Raw_SmpID_13 Condition:Donor | Location:LV Year=2018; 2018_Run_position=48; 2018_Mass_Spec ID=36; RAW_FILE_NAME=48_36 SUBJECT_SAMPLE_FACTORS DCM1 Raw_SmpID_50 Condition:DCM | Location:LV Year=2018; 2018_Run_position=82; 2018_Mass_Spec ID=37; RAW_FILE_NAME=82_37 SUBJECT_SAMPLE_FACTORS Donor17 Raw_SmpID_2 Condition:Donor | Location:LV Year=2018; 2018_Run_position=8; 2018_Mass_Spec ID=38; RAW_FILE_NAME=8_38 SUBJECT_SAMPLE_FACTORS Donor27 Raw_SmpID_3 Condition:Donor | Location:LV Year=2018; 2018_Run_position=89; 2018_Mass_Spec ID=39; RAW_FILE_NAME=89_39 SUBJECT_SAMPLE_FACTORS Donor13 Raw_SmpID_14 Condition:Donor | Location:LV Year=2018; 2018_Run_position=12; 2018_Mass_Spec ID=40; RAW_FILE_NAME=12_40 SUBJECT_SAMPLE_FACTORS DCM3 Raw_SmpID_51 Condition:DCM | Location:LV Year=2018; 2018_Run_position=64; 2018_Mass_Spec ID=43; RAW_FILE_NAME=64_43 SUBJECT_SAMPLE_FACTORS Donor4 Raw_SmpID_15 Condition:Donor | Location:LV Year=2018; 2018_Run_position=88; 2018_Mass_Spec ID=44; RAW_FILE_NAME=88_44 SUBJECT_SAMPLE_FACTORS Donor2 Raw_SmpID_16 Condition:Donor | Location:LV Year=2018; 2018_Run_position=90; 2018_Mass_Spec ID=45; RAW_FILE_NAME=90_45 SUBJECT_SAMPLE_FACTORS ICM1 Raw_SmpID_46 Condition:ICM | Location:LV Year=2018; 2018_Run_position=28; 2018_Mass_Spec ID=47; RAW_FILE_NAME=28_47 SUBJECT_SAMPLE_FACTORS DCM11 Raw_SmpID_56 Condition:DCM | Location:LV Year=2018; 2018_Run_position=43; 2018_Mass_Spec ID=48; RAW_FILE_NAME=43_48 SUBJECT_SAMPLE_FACTORS ICM18 Raw_SmpID_28 Condition:ICM | Location:LV Year=2018; 2018_Run_position=42; 2018_Mass_Spec ID=49; RAW_FILE_NAME=42_49 SUBJECT_SAMPLE_FACTORS Donor20 Raw_SmpID_11 Condition:Donor | Location:LV Year=2018; 2018_Run_position=60; 2018_Mass_Spec ID=50; RAW_FILE_NAME=60_50 SUBJECT_SAMPLE_FACTORS Donor5 Raw_SmpID_17 Condition:Donor | Location:LV Year=2018; 2018_Run_position=9; 2018_Mass_Spec ID=52; RAW_FILE_NAME=9_52 SUBJECT_SAMPLE_FACTORS Donor18 Raw_SmpID_10 Condition:Donor | Location:LV Year=2018; 2018_Run_position=80; 2018_Mass_Spec ID=53; RAW_FILE_NAME=80_53 SUBJECT_SAMPLE_FACTORS Donor11 Raw_SmpID_18 Condition:Donor | Location:LV Year=2018; 2018_Run_position=47; 2018_Mass_Spec ID=54; RAW_FILE_NAME=47_54 SUBJECT_SAMPLE_FACTORS DCM14 Raw_SmpID_58 Condition:DCM | Location:LV Year=2018; 2018_Run_position=25; 2018_Mass_Spec ID=55; RAW_FILE_NAME=25_55 SUBJECT_SAMPLE_FACTORS Donor23 Raw_SmpID_6 Condition:Donor | Location:LV Year=2018; 2018_Run_position=67; 2018_Mass_Spec ID=56; RAW_FILE_NAME=67_56 SUBJECT_SAMPLE_FACTORS DCM9 Raw_SmpID_60 Condition:DCM | Location:LV Year=2018; 2018_Run_position=17; 2018_Mass_Spec ID=57; RAW_FILE_NAME=17_57 SUBJECT_SAMPLE_FACTORS ICM5 Raw_SmpID_38 Condition:ICM | Location:LV Year=2018; 2018_Run_position=44; 2018_Mass_Spec ID=59; RAW_FILE_NAME=44_59 SUBJECT_SAMPLE_FACTORS DCM8 Raw_SmpID_61 Condition:DCM | Location:LV Year=2018; 2018_Run_position=23; 2018_Mass_Spec ID=60; RAW_FILE_NAME=23_60 SUBJECT_SAMPLE_FACTORS Donor26 Raw_SmpID_7 Condition:Donor | Location:LV Year=2018; 2018_Run_position=39; 2018_Mass_Spec ID=61; RAW_FILE_NAME=39_61 SUBJECT_SAMPLE_FACTORS ICM16 Raw_SmpID_29 Condition:ICM | Location:LV Year=2018; 2018_Run_position=52; 2018_Mass_Spec ID=62; RAW_FILE_NAME=52_62 SUBJECT_SAMPLE_FACTORS Donor14 Raw_SmpID_19 Condition:Donor | Location:LV Year=2018; 2018_Run_position=33; 2018_Mass_Spec ID=63; RAW_FILE_NAME=33_63 SUBJECT_SAMPLE_FACTORS DCM10 Raw_SmpID_59 Condition:DCM | Location:LV Year=2018; 2018_Run_position=45; 2018_Mass_Spec ID=65; RAW_FILE_NAME=45_65 SUBJECT_SAMPLE_FACTORS ICM10 Raw_SmpID_39 Condition:ICM | Location:LV Year=2018; 2018_Run_position=54; 2018_Mass_Spec ID=66; RAW_FILE_NAME=54_66 SUBJECT_SAMPLE_FACTORS DCM2 Raw_SmpID_62 Condition:DCM | Location:LV Year=2018; 2018_Run_position=73; 2018_Mass_Spec ID=67; RAW_FILE_NAME=73_67 SUBJECT_SAMPLE_FACTORS ICM19 Raw_SmpID_30 Condition:ICM | Location:LV Year=2018; 2018_Run_position=38; 2018_Mass_Spec ID=68; RAW_FILE_NAME=38_68 SUBJECT_SAMPLE_FACTORS ICM13 Raw_SmpID_31 Condition:ICM | Location:LV Year=2018; 2018_Run_position=34; 2018_Mass_Spec ID=69; RAW_FILE_NAME=34_69 SUBJECT_SAMPLE_FACTORS Donor12 Raw_SmpID_20 Condition:Donor | Location:LV Year=2018; 2018_Run_position=30; 2018_Mass_Spec ID=70; RAW_FILE_NAME=30_70 SUBJECT_SAMPLE_FACTORS ICM4 Raw_SmpID_40 Condition:ICM | Location:LV Year=2018; 2018_Run_position=74; 2018_Mass_Spec ID=71; RAW_FILE_NAME=74_71 SUBJECT_SAMPLE_FACTORS ICM3 Raw_SmpID_41 Condition:ICM | Location:LV Year=2018; 2018_Run_position=7; 2018_Mass_Spec ID=72; RAW_FILE_NAME=7_72 SUBJECT_SAMPLE_FACTORS DCM4 Raw_SmpID_63 Condition:DCM | Location:LV Year=2018; 2018_Run_position=93; 2018_Mass_Spec ID=73; RAW_FILE_NAME=93_73 SUBJECT_SAMPLE_FACTORS Donor8 Raw_SmpID_21 Condition:Donor | Location:LV Year=2018; 2018_Run_position=75; 2018_Mass_Spec ID=75; RAW_FILE_NAME=75_75 SUBJECT_SAMPLE_FACTORS Donor1 Raw_SmpID_22 Condition:Donor | Location:LV Year=2018; 2018_Run_position=69; 2018_Mass_Spec ID=76; RAW_FILE_NAME=69_76 SUBJECT_SAMPLE_FACTORS Donor16 Raw_SmpID_8 Condition:Donor | Location:LV Year=2018; 2018_Run_position=62; 2018_Mass_Spec ID=77; RAW_FILE_NAME=62_77 #COLLECTION CO:COLLECTION_SUMMARY Donated human myocardium. Refer to uploaded acquisition methods. CO:COLLECTION_PROTOCOL_FILENAME LVvsRV_Metabolomics_Methods_2018.docx CO:SAMPLE_TYPE Heart CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY Human myocardial tissue from the left ventricle was compared to the right TR:TREATMENT_SUMMARY ventricle within three conditions; non-diseased donors, ischaemic TR:TREATMENT_SUMMARY cardiomyopathy, and dilated cardiomyopathy, but not between the different TR:TREATMENT_SUMMARY conditions. TR:TREATMENT_PROTOCOL_FILENAME LVvsRV_Metabolomics_Methods_2018.docx #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Refer to the uploaded methods file. SP:SAMPLEPREP_PROTOCOL_FILENAME LVvsRV_Metabolomics_Methods_2018.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HPLC gradient: The HPLC gradient program is initialized with an initial mobile CH:CHROMATOGRAPHY_SUMMARY phase composition of 15% solvent A and 85% solvent B at a flow rate of 0.25 CH:CHROMATOGRAPHY_SUMMARY mL/min. Over the course of 8 minutes, the mobile phase composition undergoes a CH:CHROMATOGRAPHY_SUMMARY transition to 65% solvent A and 35% solvent B. Subsequently, at 8 minutes, the CH:CHROMATOGRAPHY_SUMMARY composition shifts to 98% solvent A and 2% solvent B, maintained for 1 minute. CH:CHROMATOGRAPHY_SUMMARY The mobile phase reverts back to the initial composition of 15% solvent A and CH:CHROMATOGRAPHY_SUMMARY 85% solvent B at 10 minutes. At 12.5 minutes, the flow rate is increased to 0.5 CH:CHROMATOGRAPHY_SUMMARY mL/min, while maintaining a constant mobile phase composition of 15% solvent A CH:CHROMATOGRAPHY_SUMMARY and 85% solvent B for a period of 2.5 minutes. Finally, at 15 minutes, the flow CH:CHROMATOGRAPHY_SUMMARY rate is reduced back to 0.25 mL/min. To ensure system stability, the final CH:CHROMATOGRAPHY_SUMMARY condition is maintained for 1 minute prior to subsequent analyses. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Waters XBridge Amide (100 x 2.1 mm,3.5um) CH:SOLVENT_A 95:5 H2O:Acetonitrile (v:v) with 20mM Ammonium Acetate and 20mM Ammonium CH:SOLVENT_A Hydroxide (pH 9.0) CH:SOLVENT_B Acetonitrile CH:FLOW_GRADIENT HPLC gradient: The HPLC gradient program is initialized with an initial mobile CH:FLOW_GRADIENT phase composition of 15% solvent A and 85% solvent B at a flow rate of 0.25 CH:FLOW_GRADIENT mL/min. Over the course of 8 minutes, the mobile phase composition undergoes a CH:FLOW_GRADIENT transition to 65% solvent A and 35% solvent B. Subsequently, at 8 minutes, the CH:FLOW_GRADIENT composition shifts to 98% solvent A and 2% solvent B, maintained for 1 minute. CH:FLOW_GRADIENT The mobile phase reverts back to the initial composition of 15% solvent A and CH:FLOW_GRADIENT 85% solvent B at 10 minutes. At 12.5 minutes, the flow rate is increased to 0.5 CH:FLOW_GRADIENT mL/min, while maintaining a constant mobile phase composition of 15% solvent A CH:FLOW_GRADIENT and 85% solvent B for a period of 2.5 minutes. CH:FLOW_RATE 0.250 – 0.400 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE LVvsRV_Metabolomics_Methods_2018.docx #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The analysis software MultiQuant 3.0 (ABSciex) was used for MRM Q1/Q3 peak MS:MS_COMMENTS integration of the raw data files (Analyst software, v.1.6.2; ABSciex). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative abundance MS_METABOLITE_DATA_START Samples Raw_SmpID_1 Raw_SmpID_2 Raw_SmpID_3 Raw_SmpID_11 Raw_SmpID_10 Raw_SmpID_6 Raw_SmpID_7 Raw_SmpID_8 Raw_SmpID_9 Raw_SmpID_5 Raw_SmpID_4 Raw_SmpID_12 Raw_SmpID_13 Raw_SmpID_14 Raw_SmpID_15 Raw_SmpID_16 Raw_SmpID_17 Raw_SmpID_18 Raw_SmpID_19 Raw_SmpID_20 Raw_SmpID_21 Raw_SmpID_22 Raw_SmpID_23 Raw_SmpID_24 Raw_SmpID_25 Raw_SmpID_26 Raw_SmpID_27 Raw_SmpID_28 Raw_SmpID_29 Raw_SmpID_30 Raw_SmpID_31 Raw_SmpID_32 Raw_SmpID_33 Raw_SmpID_34 Raw_SmpID_35 Raw_SmpID_36 Raw_SmpID_37 Raw_SmpID_38 Raw_SmpID_39 Raw_SmpID_40 Raw_SmpID_41 Raw_SmpID_42 Raw_SmpID_43 Raw_SmpID_44 Raw_SmpID_45 Raw_SmpID_46 Raw_SmpID_47 Raw_SmpID_48 Raw_SmpID_49 Raw_SmpID_50 Raw_SmpID_51 Raw_SmpID_52 Raw_SmpID_53 Raw_SmpID_54 Raw_SmpID_55 Raw_SmpID_56 Raw_SmpID_57 Raw_SmpID_58 Raw_SmpID_59 Raw_SmpID_60 Raw_SmpID_61 Raw_SmpID_62 Raw_SmpID_63 Raw_SmpID_64 Factors Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:LV Condition:Donor | Location:RV Condition:Donor | Location:RV Condition:Donor | Location:RV Condition:Donor | Location:RV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:LV Condition:ICM | Location:RV Condition:ICM | Location:RV Condition:ICM | Location:RV Condition:ICM | Location:RV Condition:ICM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:RV Condition:DCM | Location:RV Condition:DCM | Location:RV Condition:DCM | Location:RV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:LV Condition:DCM | Location:RV 2-hydroxy-2-methylbutyrate 1.333612128 2.044154431 0.736040212 1.390957304 0.986406413 0.713635279 1.330531327 1.215673142 2.633720567 0.715142614 1.750071255 1.373376986 0.886888239 0.784016719 0.802982893 1.595324505 1.68905899 0.722576623 1.032286486 0.596037367 1.165842065 0.714389523 0.805919318 1.315691488 1.679957607 0.729072504 1.181434436 0.620944217 1.023094554 0.693753962 2.011604079 0.902792617 0.615718837 0.611990643 1.196803277 0.949307743 1.158999061 0.75375216 0.612309652 1.186833767 0.965279143 1.059304497 0.655630438 0.729671617 0.757266102 1.17895717 0.641700354 1.040993637 0.867765524 0.630007222 0.852351175 0.590453838 1.184697897 0.955619589 1.261464404 0.791972042 1.129756211 0.834675668 1.21354778 0.556845477 1.327536433 0.801407637 0.418211523 0.964030945 2-hydroxyglutarate 0.595655067 2.65041779 0.872876138 1.439699976 0.854259979 1.197434997 0.962289121 0.969984422 1.896917887 0.601380884 0.993966522 1.296122486 1.483137829 0.793893237 1.009633269 1.370476393 0.840503014 1.049482261 1.346883266 0.873375466 0.487053729 1.842050811 0.393773943 1.573222118 0.941808446 0.713914764 2.039642927 0.508841251 1.50330408 0.918677061 1.418568657 0.74753328 0.901692959 0.918489958 1.221377488 1.927521631 0.980076203 0.775180165 0.631982423 0.87026518 1.349751988 1.229947879 0.862910511 0.843052132 0.955173522 1.181009099 0.953134873 1.014737307 1.191625472 0.811939749 0.626112132 0.710094026 0.815229473 0.62980302 1.278178454 1.19039184 0.945896374 1.233577574 0.876000571 0.758369239 1.143538071 1.084112117 0.941577096 1.120828316 3-methyl-2-oxobutyrate 2.01086087 1.70229443 1.033649443 1.552400419 1.178215194 0.650878847 1.299971659 1.066365947 1.13082036 0.995967901 1.008842131 0.901877384 0.858443676 1.129543786 0.867343418 1.018336381 0.956421517 0.944043931 0.542089486 1.572492343 1.147587914 1.071504657 1.158988724 0.837431018 0.739592377 0.880123988 1.117879733 1.251433199 0.640881568 0.724986068 0.654011965 0.949879225 1.392855454 1.081796651 0.705015246 1.260181834 1.235843282 0.87269973 1.310963349 1.007184107 0.989095291 0.597586485 0.87568118 0.885137753 1.349292132 1.157584694 1.868272687 0.955653594 0.745202721 1.18338164 2.240667808 1.556510088 0.799780589 0.767847317 0.773781633 2.127809093 0.731396466 1.243382085 1.77982676 1.228356506 1.390024639 1.050184867 1.603755641 1.622462662 3-phosphoglycerate 0.905368932 0.896696216 0.46518563 0.372031683 1.08839882 0.37693026 0.864108232 1.788265039 1.185913254 0.416568414 0.338531359 1.261033918 0.390155757 1.245457954 0.425037153 1.619705449 1.641072381 1.154173982 0.526081734 0.756311548 0.754993761 0.414004074 0.730856191 1.073704545 0.368611424 0.331307043 0.881991679 0.648902474 1.286924478 1.65079258 1.664200288 0.553118988 0.375009368 0.479849708 0.453886135 0.642545628 0.865245945 2.335707563 1.548160075 1.39272039 0.834901921 0.744248546 0.628313371 0.732018184 3.487278116 1.558306223 0.464381051 0.491063218 1.11615792 0.986077286 1.010664675 0.375889828 0.877756875 1.188799813 0.600078499 1.109338666 2.0599214 2.725333897 1.458641818 0.3031187 2.121713813 1.592356773 0.564258601 0.66652414 Acetyl-coA 0.671214154 1.349904357 0.739140037 0.675023319 1.626850864 0.713076503 1.46623595 2.01046774 0.180562167 1.948107677 0.413794715 0.624095856 1.361774035 0.677321005 1.059150199 1.43675389 1.796700108 1.146015671 1.639024153 2.112887974 1.360106399 1.556364446 1.568374727 0.499769622 0.60825325 1.173340352 0.380062704 0.493835177 2.050254509 2.109299238 1.503612716 0.47188607 0.401353462 0.698595716 0.627601892 0.273898645 0.272680296 0.599110036 1.050524499 1.53491025 1.766497929 0.611173001 0.331681802 0.396072422 2.23610101 0.405954429 0.351484408 0.360749707 0.639865331 0.395422864 1.027442332 0.124536824 0.49300921 0.459741226 0.825029686 0.965765531 1.020883999 1.055105302 0.625524134 0.630469776 1.109804032 1.051004009 0.523283416 0.40264939 Adenosine diphosphate 1.277216996 0.861157174 1.024316894 0.806899784 2.041331729 0.87253128 1.199024169 3.572320866 0.799166518 1.281912651 0.573893635 0.601780573 1.034147473 1.814195454 0.459847787 1.694567754 0.802835133 1.891994663 1.632661091 1.833657043 1.427620201 0.685275864 2.121181966 1.248584871 0.801399988 0.79386106 0.813406431 0.726722807 2.529514169 1.994548045 1.473858881 0.218126193 0.477904248 0.669196465 0.461233935 1.236503715 1.245511828 1.956688301 1.126876005 1.173719047 1.836748312 1.004400713 0.512095234 0.483892892 2.318517593 0.711485655 0.965702171 0.45460174 1.041528873 0.72679687 0.633134157 0.406403685 0.629969908 0.956960375 0.704716082 2.378129456 1.803394912 1.357960195 0.750266967 0.579116408 0.992977393 1.575619095 0.610433104 0.776189688 Adenosine triphosphate 0.553187917 2.279848267 0.859160279 1.238692655 1.889541338 0.641012528 0.562242518 1.929430504 0.297398468 0.749288936 0.415526198 2.056506097 2.374976386 1.146068215 0.720509669 1.829342585 2.197254062 3.10525176 5.908846364 3.281842631 1.48867452 1.523363081 2.956080951 1.602219571 0.394041345 2.964694374 0.71912473 0.372793125 2.443769042 1.248792183 1.728643081 0.136139324 0.433889898 0.327779809 0.185163701 0.959380723 1.279868718 1.221237823 0.853800902 0.986760963 0.985250591 1.597421185 0.563871192 0.26515223 0.995385062 1.099086508 0.314183437 0.617696195 1.351444086 0.723406321 0.747516433 0.314800819 0.55183636 0.861925568 0.895252277 0.982019861 1.86561044 1.145026097 1.639367381 0.219327345 1.282699248 1.746284659 0.779527526 0.513415911 Arginosuccinate 0.782125372 1.17302444 1.152774745 1.086989527 1.23385841 1.269317608 0.920853136 1.147055943 1.082739148 1.487965041 1.153942841 0.773870315 0.879712119 1.0454292 1.267239738 1.156604216 1.090129071 0.938253108 0.980237319 1.23035399 0.918996891 0.72570503 1.208050002 0.788206428 1.149123005 0.913366114 0.913692495 0.846797959 0.936325262 0.987896658 0.972803946 0.688541911 0.854808723 2.197598788 1.185464686 0.919152523 0.837576972 1.065424302 1.093934567 0.685929693 0.722397014 0.847777638 0.803607838 0.836639198 0.663409171 0.777159919 0.946930201 1.266684744 1.29764941 1.131888233 0.863501248 1.195053166 0.998342374 1.048934697 0.975940757 0.777832725 0.88871314 0.769097618 0.797997389 1.337545908 0.659331496 0.705079778 0.965909475 0.889395532 Biotin 0.366513732 0.243439814 0.318635755 0.579713383 1.033164316 1.58866177 0.208621363 0.645378388 0.331100796 0.693867974 0.577387824 0.085746076 0.270805451 0.844302839 0.629779853 0.319378882 0.170162061 0.205818816 0.093944332 0.074458113 0.904807203 0.097769826 0.709192934 0.250048873 0.971115466 0.253087313 1.827456906 0.222641765 1.362378091 0.661072489 1.712758539 0.983322693 1.839916712 1.711634053 1.504808515 2.125995756 2.694571357 1.237334807 1.382883755 0.894996538 1.649479027 1.032478858 1.801336787 1.110728238 0.966176833 0.897084464 1.29016832 1.728163337 1.452638958 0.766258043 0.93559406 1.299889755 1.434147093 1.518348269 1.593049815 0.168166962 1.356251017 1.08980139 1.115998153 0.872628079 0.735312386 0.769842701 1.017879336 1.21652989 Cholesterol sulfate 0.727419135 0.653163806 0.596254575 0.515911155 0.840079155 0.672366601 1.33368044 1.447756495 0.954117522 0.906926862 0.56162423 0.431227014 0.548714783 0.512244802 0.619720213 0.638547961 1.311909714 0.894842207 0.700921353 1.249930103 0.53373552 1.180220509 0.716806286 0.747961046 0.69125906 0.683651138 0.547293921 0.545657674 1.207609518 1.588769001 1.97940742 0.437663488 2.517977177 0.813760926 0.682011905 0.359849963 0.884210388 0.835877985 1.338442247 1.186143594 1.397583168 0.71389553 0.219449662 0.577476579 1.133661756 0.553932404 0.538127661 0.260856107 1.062725339 0.757137171 0.453652217 0.669567663 0.862443222 0.386706185 0.96871866 0.827155738 0.891629682 0.910859983 0.89076854 0.630074367 0.637483522 1.159855906 0.920134625 0.361479605 Citraconate 0.821254394 1.484482116 0.633207849 0.853500367 2.460019787 1.16538843 0.99849867 0.810014195 0.973443894 2.11983902 0.741064148 1.275659273 0.8524345 0.572201027 0.735579252 1.270400396 1.48215424 0.497102633 0.976206309 0.719265151 1.370161741 1.778369484 5.889627979 1.253678797 1.035936666 0.468246892 1.189759467 0.476138969 0.759400975 1.253834814 2.03344779 0.454068633 0.474711846 0.550292609 0.56598817 1.363400423 1.380842527 0.664378644 0.576718897 0.775152427 0.72828846 0.6469097 0.793494627 0.497772986 0.888909718 1.278355904 0.557180576 0.538826017 0.805564571 0.518101181 0.61060876 0.543716013 0.654384963 1.233859447 1.240491623 0.787276385 0.951949166 1.611841846 0.98683705 0.562994344 0.758842191 1.746693017 0.417572264 0.766391481 Deoxycholate 0.556748323 1.797191752 1.152946121 0.54503488 0.883072973 1.004339821 1.0174598 1.300717841 0.262388411 0.488962759 0.520219743 0.943025402 1.37813933 0.586808965 1.336448776 1.239474388 1.273610419 2.242471309 2.033125039 2.468584413 0.609560298 1.222953553 0.895505129 1.154678336 0.99625078 0.753019459 0.578015732 1.010171673 2.087811412 1.863610497 1.683236627 1.440204232 0.315780682 0.431452535 0.325949241 0.306438685 0.463110827 1.408165413 1.27752489 1.188028207 1.372989389 1.034208868 0.586944576 0.337751423 1.523205627 1.116035012 0.328536963 0.484940632 0.876015257 1.502522143 1.377219115 0.465142684 0.719709299 1.225606095 0.628583215 1.590339906 0.963615949 1.351176375 0.796677379 0.455258149 1.404596437 1.065497749 0.847778386 0.608286093 Erythrose 4-phosphate 1.330571519 0.90036005 3.14205554 2.848970283 4.131670792 3.311312888 2.289869965 1.557590635 0.111396575 1.620577458 2.400720987 0.681465314 0.403989096 1.554778442 2.178692788 0.734674531 0.852670522 1.246287749 1.125152742 0.634767713 0.83675549 0.188343168 2.714889254 0.433074988 2.742742145 1.497828657 1.06440509 0.499638298 2.458824945 0.70004615 4.573618608 0.187493635 0.975926357 0.546679987 0.508958946 0.501903476 0.271487766 1.242320115 0.812384664 0.522710967 0.696889259 0.793315992 0.173885235 0.401771503 0.19866083 0.365017037 1.364696922 1.414407887 0.969427163 0.740605307 0.411957834 1.592215975 0.424580804 0.842881696 0.991895328 0.953514728 0.248596267 0.761305745 0.310713822 1.33424865 0.34415929 0.473730866 0.497129734 0.546177509 Fructose 1,6-bisphosphate 0.895869938 2.423891929 0.935821161 0.640805261 4.26563243 0.449412607 2.039212157 12.35248238 0.306324281 0.507468377 0.397718064 1.033662178 1.524113478 2.693077773 0.733293692 3.836965646 1.709997329 9.797900329 2.497671878 1.264858835 1.040891637 1.027524795 0.909993983 3.074209905 0.81406951 3.053654515 0.369402851 0.602968036 4.168857212 3.240220968 2.210592282 0.269114242 0.283137512 0.43683875 0.551913357 0.827360918 0.618857609 1.73431263 1.383040055 0.921301487 2.447045719 1.852578031 0.564177193 0.440142817 2.72554566 1.2532635 0.576361424 1.241061108 2.943121634 0.578608067 1.00967996 0.378004451 0.549117596 1.294018283 0.882091121 5.378082282 3.075286313 1.834701012 0.89727707 0.403531919 1.50018662 1.13977177 1.055634368 1.023382906 Fructose 6-phosphate 2.354940472 1.25106742 2.173351953 2.94676787 2.15328905 2.717980438 1.909872515 1.682549223 0.288563908 1.437154339 1.983935199 1.33873442 0.362776203 1.869207277 2.255252761 0.930178188 0.985793902 0.845736833 0.935312453 0.346735144 2.026013194 0.119895736 2.38173537 0.309578516 2.719227153 1.388020738 1.103175281 0.204268979 1.339055345 0.532765963 0.912795796 0.159900785 0.498890321 0.403918578 0.712385069 0.568698078 0.551857676 1.163132158 0.921637018 0.760273474 0.404330895 0.475727806 0.164099077 0.215939249 0.130335427 0.230592691 0.723461725 0.543302633 1.301667604 0.560256705 0.328762864 1.474765975 0.504978278 0.625764018 1.261893956 0.565280747 0.280807885 0.783626624 0.363649723 0.943612308 0.332831324 0.307164825 0.246299415 0.555280935 Glucose 1.014890541 1.130741742 1.523678883 1.133608715 2.017217789 1.502038183 0.699819266 0.939459637 0.737357048 1.214665379 1.83487755 0.690736219 0.77674975 1.295543756 1.240897405 1.849921624 0.881564536 0.76405797 0.872789591 1.262465042 1.099051276 0.651517409 1.538521008 0.395194381 1.013189243 1.192322629 0.703787739 0.471246499 1.014497351 0.590425627 1.003206058 0.811088522 1.070112581 0.885304392 0.796891677 0.691928779 1.040520099 1.133306378 0.960229949 0.7718948 0.839409272 0.781485608 0.576632371 0.841691614 0.631928083 0.558659799 0.911031002 0.828520578 1.133577298 1.270032236 0.904006006 1.278485751 0.837390256 0.958753606 0.919188516 0.577456111 0.841953418 0.599111557 0.655784981 1.928079087 0.648478633 0.541524538 1.068312132 0.724188544 Glucose 6-phosphate 1.285868365 0.826349952 2.931592569 3.191244312 2.918246669 4.660269208 2.174106492 1.69185191 0.168843953 2.303632762 2.778726836 0.706412784 0.470738904 2.497167447 2.722272116 1.026936471 0.589901783 1.120827808 1.229252515 0.585718848 1.163927084 0.129384111 2.361743955 0.3509049 2.834201397 1.766486866 0.918705781 0.238280859 1.371184882 1.372986026 1.059101782 0.129612972 0.541661498 0.380555218 0.461386691 0.685566874 0.510278563 0.829704573 0.945303459 0.601869148 0.509278001 0.48506394 0.179067107 0.186599671 0.169422069 0.400496676 1.005097007 0.897550432 1.217254891 0.445497588 0.39675162 1.897056131 0.46491036 0.713301019 0.843661039 0.678885602 0.238689513 1.034830084 0.37910867 1.4109519 0.285293506 0.498967291 0.238223397 0.54827268 Glutathione 1.23885385 1.30505325 0.929953421 1.076997844 0.94680081 0.624504415 0.608642945 1.5117992 0.680111514 0.547955267 0.357274753 1.775856102 0.839074224 0.753826147 0.934917744 1.048003723 1.109300648 0.859528662 1.52836051 0.546672748 0.369156794 1.273137568 0.901172412 0.908455248 0.475890517 0.603446898 0.697740818 0.732852768 1.035277015 0.753024842 1.155243491 0.797169123 0.64693073 0.610445366 1.398274309 0.757901625 0.900666463 1.971798219 0.953033353 0.947191772 0.669719655 1.020042027 0.799429126 0.635377316 0.983627663 0.906315953 0.450314448 0.466858235 1.065554281 0.918197538 0.266653196 0.783161916 0.685824341 0.87218527 1.262629776 0.510744765 1.452528684 1.294831574 1.220723117 0.31478496 1.763116815 0.839255225 0.942784181 0.994943404 Glyceraldehyde 1.67601241 0.96787896 1.143806466 1.020427819 2.061030293 0.526175606 0.697137502 0.788925228 0.362411612 2.021428062 1.273776071 1.719463166 1.024880425 0.773618281 1.517073813 0.776348678 0.77632494 1.084269072 2.889828167 0.79271488 0.74184123 0.908487724 3.605529766 0.992292892 0.609034597 2.274508626 0.617130652 0.713332429 0.5492898 0.752697806 0.908025974 0.522968368 1.092951808 1.13348574 0.925679552 1.045722842 1.41283726 1.160517527 0.944396585 0.71270761 0.861585911 1.002331029 0.753673643 0.533567146 0.93221076 1.452170012 1.195728104 1.079696965 0.921965736 0.441119788 0.951257421 0.930683942 0.796941585 1.023755704 0.710493379 1.725272821 0.983273468 1.378128336 1.974587498 1.269997947 0.552152581 1.292604312 1.067277871 0.421685511 Glyceraldehyde 3-phosphate 1.053180897 0.920475789 0.588959592 0.71777359 1.16604796 1.01052684 1.465869403 1.369197787 1.424029888 0.628903634 0.736423829 0.873715535 0.427938902 1.825403251 0.526468834 1.518642502 1.870641744 0.95382442 0.591298894 0.418381158 0.870011569 0.536925044 0.871279264 0.84037854 0.869905785 0.591554189 0.985103228 0.449718261 0.912583 1.753889613 1.627802347 0.344869281 1.162026836 0.832765719 0.766211091 0.641022932 0.750134503 1.715102826 1.142907745 1.103664661 0.625216559 0.541765361 0.378862907 0.452723448 0.775869351 0.780142268 1.08663083 1.163663601 0.973603778 0.707083401 2.247348129 0.717170955 0.677839729 1.453130352 0.944186868 0.77643691 0.789560045 1.899686234 0.889311184 1.276318526 0.618114685 1.086948534 0.47503438 0.776361899 Guanidoacetate 0.694790287 0.624834876 0.944857045 0.818775242 0.856368211 1.368452341 0.800965907 0.829576219 0.89180268 0.753815188 0.618899068 0.36921987 0.586335545 0.739302606 0.719131938 0.451860937 0.512078564 1.275263566 0.450538811 0.330656751 0.565585088 0.617701046 0.573972275 0.599969366 0.440990917 0.403875406 0.791606343 1.58819951 0.443069753 1.317730804 0.712776071 1.016094386 1.270797925 1.143017268 1.508983462 1.095522915 0.747882179 1.306143257 0.845301705 2.0269375 0.793057893 0.420343062 0.68844736 1.005927861 0.966546477 0.832295481 1.407912905 1.080756654 1.005538098 2.08569209 1.152159129 1.584108719 0.922272082 1.099511901 0.886572126 1.203283241 1.007884302 1.453284111 1.333224319 1.196277257 1.067080315 0.597476583 2.020333152 0.877534728 Homocysteate 1.039977003 0.317917857 1.038350697 0.68202801 0.330363295 0.473991553 0.339458307 0.70716491 0.799494977 0.783900758 0.678420865 0.438862078 1.398436753 0.862638385 0.359871118 1.561572023 0.171153636 0.808289301 0.436078175 0.597005277 0.417179461 1.352958309 0.323419469 0.921203434 0.309769227 0.198393093 0.670088712 1.930707474 0.29438361 0.749320401 0.644221982 0.928999154 1.710335322 2.184880836 0.896408849 0.711807671 1.247651707 0.250491281 1.064958647 0.369779249 1.62506142 0.34818926 0.807740105 1.29017171 0.833296868 2.865288504 0.683472617 0.846137951 0.893806197 0.418681893 0.523784618 0.788017502 0.932307106 0.562135893 1.159151109 0.595032672 1.363911748 0.629672483 2.152664327 0.404910655 1.73369528 1.378493908 2.057960944 2.486998827 Hydroxyisocaproate 1.407591369 0.588704884 0.892576539 0.670399065 1.674270167 1.031598273 0.822851762 0.680059414 0.568546499 1.617412052 0.848425024 0.342423823 1.40669317 0.897072538 3.068698397 0.522523463 0.519613829 0.854961724 0.526603826 0.478759073 1.943925313 0.358308958 1.828987464 0.666147165 0.714350118 0.53798817 1.127608261 0.647425889 0.849412382 0.691395654 1.127602918 0.791651233 0.528197902 0.464998277 0.603852574 0.867629137 0.88983657 1.609412408 1.062931142 0.812634551 1.142162526 1.036156647 0.830610776 0.641577216 0.917880166 0.694118145 0.677002016 0.914267531 0.865430874 1.033252935 0.847013353 0.6781474 1.36561871 0.845825379 1.037525103 0.732584407 1.027394681 0.706953654 1.046755769 1.207217944 0.866440016 0.987195056 1.826664084 0.889825833 Inosine 1.237615301 0.427560486 0.642841302 0.390714177 1.00746809 1.437178916 0.282674746 1.160992288 0.301370816 0.878405866 0.320668761 1.823166419 0.424034061 0.876116213 2.036262667 0.53580675 0.232525927 0.254628455 2.094497845 0.181489775 1.133799083 0.422634593 1.333004006 0.459012986 0.748190232 3.022361118 1.204471666 0.221252856 1.069017911 0.653404095 1.33597207 0.411605769 0.948290934 1.075409026 2.644498387 1.154989533 1.594874337 0.936159071 1.794604236 0.832346269 1.132526639 0.562089621 1.489694913 0.568041982 0.479477755 0.491670983 0.979471265 1.551486681 1.28470195 0.504445815 0.76560477 1.361412037 0.822523519 1.318152638 1.215345617 0.159142643 0.785805423 0.715916961 0.422965803 1.245037469 0.452166176 0.231792755 0.52367341 0.707720721 Isocitrate 0.946467555 3.455121514 0.955332257 0.254509857 3.431766834 0.695584079 0.586529102 0.586522747 1.13758508 1.351019785 0.299799954 2.819141633 1.067566329 0.339840304 0.988297307 0.760891677 1.391279429 0.449959441 2.028880239 0.937547479 1.202431771 1.28902605 6.300858069 1.611458773 0.577843521 0.527271174 1.856475144 0.245076049 0.997686042 1.200351522 2.414843602 1.301846676 0.422785084 0.243390534 0.562721994 1.02620086 0.968934691 0.879983743 0.787411086 1.423532917 0.657525115 0.736153193 0.61147226 0.785750439 0.747137739 0.913149817 0.377370085 0.312134185 0.414235597 1.057632872 0.625774968 0.263908743 1.083046795 0.596826399 0.66150716 0.398183345 0.360253164 1.006326968 0.403687632 0.600492856 1.104743475 1.793938817 0.142287214 1.197405681 Kynurenine 0.668175418 0.902094444 0.301134386 0.47232578 1.470005983 0.436175343 0.677469755 0.491197919 0.885112499 1.28079246 0.209802202 0.283234242 0.83307063 0.821541455 0.596238937 1.379631724 0.511558667 0.994477438 0.338593091 0.782608752 0.336114862 1.343535636 1.096532822 0.928285607 0.258347549 0.407998459 0.259292493 0.48412224 0.298476761 0.885374374 1.119710513 0.56485378 1.354327105 1.072081067 1.663310852 0.987999556 0.903287862 1.143697268 0.80096841 0.873616226 1.381735072 0.324253685 0.820492954 1.025114174 0.976196159 0.984825073 1.256363752 0.899362612 1.146276736 0.881514653 1.026910201 1.033195047 0.581667963 0.981243263 1.469419149 1.37869723 1.120966875 0.882107988 1.265259536 0.982537637 1.056967728 1.585385154 0.896732096 1.168687644 Lactate 0.895673432 1.032159983 0.905001676 1.337258179 1.447623593 1.423304073 0.870696121 1.124944094 0.767808005 1.106603698 1.3998322 0.658576062 0.781044572 1.399270076 1.297441294 1.351940755 1.216740178 0.835680497 0.8467337 1.210104476 1.30643958 0.579550289 1.147472985 0.687947926 1.178055035 0.886745798 0.82073326 0.662375788 0.714935697 0.730341636 0.828702788 0.601015687 0.839289944 0.88385203 0.836403661 0.774621267 0.854019241 1.086553584 1.166335531 0.700970847 0.793455572 0.709986194 0.755599555 0.732610872 0.594635617 0.63693564 0.982042094 1.254230854 1.187216899 1.05731908 1.008132617 1.402101333 1.008121215 1.105381016 1.224220536 0.79572606 0.880280965 0.743210278 0.713935812 1.384596646 0.601366915 0.601627017 0.771535292 0.575228944 Malonate 0.957941132 0.443180136 0.83590555 0.339475722 1.127684588 1.005996796 0.206041999 0.821519658 0.215598901 1.133433699 0.569293362 0.425513901 0.230204989 0.401452915 1.403866985 0.366262722 0.203254248 0.342796155 0.793251156 0.762307252 1.402330218 0.313543102 0.539709583 0.265369212 0.552034952 0.903119834 1.103053081 2.237416333 0.917232613 0.557815494 2.094747008 0.354000719 0.871281778 0.996547453 4.930159585 1.118975505 0.596527133 0.311586195 2.184712849 3.739515564 1.464622668 0.727567329 0.562136673 0.724272095 0.263853113 0.246663151 1.058317615 1.820421007 1.018020338 0.73329731 1.127897482 1.03169249 1.449380396 1.467464216 1.141234582 0.360761714 1.10852891 0.947730547 0.811513574 1.070055678 0.325003633 0.244579152 0.528579449 0.574515021 Malonyl-coenzyme A 0.498778277 0.515846316 1.12653558 1.414894225 1.026812314 1.373705946 1.53984006 1.938995313 0.305813614 0.716039947 0.702229537 0.685744549 0.829644945 0.697077517 0.817794799 0.536594154 1.648933317 1.147966218 1.618506017 1.065896697 0.413105994 1.751042351 1.247959556 0.534180992 0.870715285 1.301808398 0.353632322 0.60415848 2.086624126 1.052835748 1.474604194 0.882980328 0.557477827 1.176581336 0.365147052 0.107222383 0.314901848 0.990020251 1.982793239 0.981620489 1.767731829 0.90198274 0.617110242 0.323724269 1.572229338 0.387394896 0.566589975 0.562449401 0.79732143 0.689747277 0.870715285 0.283007086 0.836614213 0.229676406 1.048975892 0.551072049 0.801320316 1.761602988 1.61285447 1.25049578 0.722667275 1.511233858 1.666383191 0.495901319 Mevalonate 1.069137832 0.512463598 1.139699709 4.109698935 1.433559826 1.832928002 1.126626785 1.337278411 0.34730376 0.444429982 3.034655295 0.281707541 1.000683876 2.494265077 1.934858753 1.653875422 0.356025346 1.012288063 0.3552067 0.301281617 5.909761505 0.160198229 2.95510765 0.11677734 4.601444327 2.997633238 0.810253812 0.065057506 1.136604765 0.098435804 0.27143641 0.042847235 0.567247699 0.462683246 0.487584474 0.621183355 0.750249616 0.767369232 0.353196377 0.130289852 0.187308318 0.336812014 0.460482318 0.171012943 0.06507323 0.160446645 0.47164986 1.300836884 1.458279265 0.191480411 0.305368926 1.650419783 0.366402136 1.411125472 2.556466203 0.436676192 0.517579129 0.231087482 0.26358347 1.771200361 0.112318628 0.111107224 0.238067211 0.34012406 N-Acetyl-L-Alanine 1.188539734 1.031287611 1.384197746 1.293838008 1.497163521 1.365203477 0.860749693 1.394425725 1.211290726 0.991156722 1.172757438 1.04070513 1.350692232 0.941775869 1.528597774 1.38557453 0.973042329 1.440484934 1.270082205 1.402111816 0.641882774 1.07567526 1.429884116 1.338543928 1.372315226 1.528532843 1.139042037 0.754610218 1.06179545 1.165385554 1.052489789 0.396121149 0.800468673 0.834345963 0.931690469 1.379750707 1.011067209 0.82412634 0.750244761 0.331650394 0.780446975 1.084566425 0.77061644 1.118587875 0.624440185 0.527760004 1.074458875 1.165110527 0.675176004 0.553035101 0.483124996 0.971057115 1.104522628 0.9589134 1.068697488 1.229151344 0.834190751 0.752520053 0.462835919 0.709072252 0.554230691 0.785490912 0.837129345 0.7611958 N-Carbamoyl-L-aspartate 0.376407146 0.403774006 0.233237362 0.406020346 0.533475807 0.228227214 0.467704892 1.633694937 2.258368692 0.231659619 0.378685856 0.355239335 0.27852418 0.645732223 0.109875027 1.829792105 0.693217733 0.44760788 0.32397378 0.313190081 0.209680435 0.228320544 0.204489153 0.574319659 0.282861618 0.129094052 0.928504471 0.93071393 0.603391302 2.174977894 0.838727252 0.79600565 2.369529716 1.706430533 0.404119494 7.269623977 1.614309256 1.107501687 0.987320802 0.724880596 0.769503476 0.553826729 0.696533139 1.574369717 1.189951383 1.124397692 0.336709849 1.377044978 1.54275431 1.352663704 1.634341308 0.239810491 0.572800476 1.121524297 0.990585819 1.039537443 0.881399405 1.677513288 0.912994304 0.750066289 0.573190806 3.414806053 0.672294729 0.803179135 Niacinamide 1.016261389 1.13794894 1.102789627 0.618087142 2.167906809 1.183155906 0.86821394 1.274605398 2.360902817 1.621615644 0.426849492 1.167454749 1.790861418 1.49790096 1.327159678 1.48464119 1.16367727 0.869635595 1.461249688 0.822195374 0.846883164 0.999452761 2.490226261 1.404232241 0.81617087 1.99136055 0.822783845 0.384059011 0.496712092 1.872818432 0.968440534 0.771403959 0.849885308 0.928797979 0.726124339 0.621322478 0.715567457 1.191657748 1.215859929 1.01616212 1.316141746 0.39213478 0.454955712 0.776705548 0.723995736 0.606705495 0.757101283 1.053798398 0.905139938 0.623843151 0.490034994 0.895519225 1.083924908 1.233385273 0.924290142 0.965828028 0.84073715 1.034430302 0.63815445 0.792703291 0.730429939 0.554120966 0.525145412 0.847071744 Oxaloacetate 1.153186234 1.256517058 0.730492656 1.09593943 1.392478411 0.904786838 0.620064017 1.285118728 0.919646617 0.981620376 1.012805413 1.245053458 0.648501305 1.049024206 0.955611178 0.889860493 0.793224118 0.645368925 1.442335815 0.993985143 1.097283252 0.741351195 1.089807616 1.04693479 0.975325086 1.493585574 1.331083903 0.510768717 0.93271343 0.577085177 0.881010452 0.735162719 0.715364344 1.076298222 1.669417021 0.871123074 0.835083506 0.833391092 0.855960002 0.799189746 0.772678497 0.903858539 0.74614247 0.638891719 0.598116506 0.570427218 0.972468342 1.093066127 1.171267623 0.609761194 0.813243875 0.671214985 1.373818529 1.189802346 1.565213477 0.441142176 1.051373156 0.784390499 1.211158917 0.631017917 0.827493106 0.527629321 0.734250479 1.446498628 p-aminobenzoate 0.791968287 0.612738571 1.266053902 0.638070376 1.253366732 1.283738491 0.66723235 1.365165694 0.772840679 0.927442755 0.545665794 0.700749572 0.801309781 0.81967789 2.039618211 0.939636244 0.558848214 0.35483597 0.82473619 0.273364642 0.79632371 0.68461611 0.949368932 0.48422924 0.560064781 0.968951516 0.714158946 0.178146266 0.835715552 0.420450677 0.768643953 0.485855808 1.25339855 1.338913041 2.668371297 1.234317434 1.91161331 0.793010322 1.638925483 1.026290451 1.140157231 0.692535401 1.296026633 1.014304977 0.83273863 0.981870177 0.817435973 1.974589062 0.933014527 0.640273975 1.061251568 1.213151221 1.403083547 1.890299777 0.873304623 0.240583088 1.022356358 1.055786354 1.114106132 1.153516836 0.57337094 0.386478615 0.487073422 0.843564707 Phenyllactic acid 0.616072455 0.558141605 0.415248381 1.013548986 1.60073979 0.892541636 0.562175789 0.460306541 0.484037057 1.501796556 1.571763114 0.533210527 2.034687665 1.185950814 2.867356032 0.514700849 0.62504841 0.954397519 0.644039347 1.125104303 1.435087378 0.517547332 1.655280467 0.593426762 1.083027226 0.424349312 0.687978641 0.310188608 0.66141086 0.40359124 0.624671967 0.631483143 0.86430559 0.879948515 0.391131466 0.515043931 0.637558748 0.955719313 0.875683105 0.751936571 0.82877964 0.878777075 0.669471156 0.738349552 0.646198304 0.71193045 0.820344405 0.746576047 0.689400244 0.507099581 0.975644569 1.030141366 0.792538584 0.736237637 0.658037913 0.425237766 0.886370973 0.5322472 0.822038843 1.066808708 0.639053042 0.824791276 1.286195111 0.571317451 Pyroglutamate 0.81490074 1.765064319 0.868406472 1.150669939 0.980068743 0.680804102 0.317283986 1.099773334 1.688986359 0.571896835 1.085693893 1.367612756 0.983094048 0.656971452 0.753047819 1.686568118 1.067270152 0.69217973 1.160170986 0.445576155 0.566982985 1.089001718 0.528516648 1.51636465 0.730466521 0.612180441 1.541550688 0.593894575 1.117857836 0.903528279 1.65184395 1.284184733 0.818363108 0.725828181 2.214387235 1.399907297 1.199198143 0.838516386 0.779492394 0.663320357 0.909552017 0.932055103 0.902177007 1.131514832 1.258150515 1.171181555 0.74738523 0.70825191 1.902582922 0.793708658 0.615179679 1.161477391 0.834217969 0.651223474 1.180682782 0.638195389 1.754789249 1.716227856 0.837867208 0.507189577 1.806051701 0.690080015 1.320611037 1.490994806 S-adenosyl-L-homocysteine 1.077608409 1.39667481 1.192479582 0.747923011 1.545736707 1.403025828 0.853640902 1.133600034 0.81700527 1.187241142 0.604472119 0.680275643 0.699837589 0.598581288 2.105587467 0.908252496 0.487833201 0.454634602 0.978086006 0.435683853 0.758635374 0.702004759 0.972077389 1.312250643 1.040571628 1.205779248 0.783964461 0.745632537 0.745170438 0.821715864 0.659686901 0.586492024 0.727487589 0.700349938 1.470171967 1.153655818 1.007599845 0.453523293 1.173367253 0.87126671 0.89629765 0.658246323 1.291434339 1.28544553 0.980675025 0.706704516 0.87371048 1.527260344 0.943357945 0.889876728 1.092870482 0.902786747 0.679744962 0.849480141 1.31141605 0.931197744 0.807334991 0.865879636 0.405002195 0.62908235 0.903126487 0.342750665 0.921525082 0.712208026 Succinate 0.959713758 1.406867552 0.559744718 1.040570577 1.501751817 1.056085803 0.773887119 1.146413977 0.83899866 1.014834914 1.202073164 1.392768123 0.630790001 0.752157815 0.799096598 0.700610117 0.746083275 0.830881388 0.815911879 0.616328417 1.405699515 0.580606855 1.094347669 0.443802028 0.779650011 0.374223601 1.623620507 0.185506477 0.638606514 0.667496334 1.227962865 1.044539897 1.254787518 1.348030158 1.626336907 1.300072793 2.87907467 0.906876558 1.161249088 0.728201504 1.119188431 0.76338819 0.815912734 0.800540897 1.066339087 1.090851299 1.007016241 0.964464735 0.736432189 0.412974455 0.780770072 0.639093722 1.324372862 1.445570957 1.28685841 0.359976042 1.383714638 1.839997896 1.455670325 0.571103117 1.117353473 0.976539489 0.283015197 1.068475822 Taurodeoxycholate 0.245219191 0.495468183 0.284761849 0.205090377 0.563081399 0.025777532 0.137362184 0.092702922 0.343193217 0.592767216 0.212454554 0.163325416 0.262192848 0.087840266 0.23751826 0.147828218 0.039974605 1.29709022 0.19262869 1.401992141 0.066059864 0.552076807 0.603639868 0.569578726 0.344055231 0.293743473 0.433219769 0.971264568 0.408134914 0.207295268 1.057075222 3.265515129 0.312611648 0.431508101 0.155794999 0.093312865 0.75708318 2.13709598 7.496597396 0.191455666 0.317136839 0.522266573 0.933684283 0.319468566 3.86261762 0.622172445 0.354914896 0.100881693 0.124159976 4.67794328 1.027560425 0.301401152 0.332721595 0.124882005 0.098261892 0.094235948 0.059737234 0.213071303 0.150985281 0.665753682 1.133324595 1.37179957 11.84787046 0.167003032 Thiamine Pyrophosphate 0.906515237 1.376498984 1.039050789 1.261037912 0.956659675 1.350462885 1.002766422 1.29033887 0.433267609 1.566950037 0.613145846 0.902631033 0.967046316 1.086268984 2.067571613 0.678399861 0.740226484 1.430308173 1.234431236 1.331779098 0.852699565 0.830690448 1.20078067 1.495149137 1.951199373 0.971101042 1.033200308 0.649959435 1.082677113 1.789420325 2.165175121 0.440045294 1.984897069 1.73887746 0.826008594 1.407136365 0.582240029 0.711727675 0.904293995 0.450990086 0.845968253 1.029654281 0.584258438 0.457050151 0.850986274 0.532582823 1.426239351 0.682358277 0.846990205 0.220384245 0.647939419 1.277415326 0.848796998 1.044453844 0.969594525 0.964977242 0.789777425 0.944359109 0.665990283 0.716680305 0.529154581 0.951791254 0.610855005 0.988718429 Thymidine 2.371731287 0.917862487 3.536442804 2.269472949 2.259454012 3.937678082 1.642675397 1.244970325 0.151105351 1.860666042 2.493154445 1.077300064 0.476438142 2.00269397 2.393306716 1.029526585 1.083354714 0.995407862 1.209584469 0.651061442 1.146361097 0.237564658 2.922493003 0.290039765 2.477136493 1.584152511 1.067241771 0.280807986 1.663365243 0.749933591 0.966812428 0.193438404 0.594735164 0.426713152 0.50470256 0.583623501 0.485161302 1.247520143 1.247093659 0.75501914 0.498793515 0.548695804 0.218712393 0.262088233 0.201141999 0.335181508 0.917824481 0.562279161 1.120907676 1.166520586 0.36009253 1.238388223 0.513413596 0.632000823 0.866581711 0.460903622 0.38579364 0.871800889 0.412107765 1.040394171 0.43383511 0.422631028 0.311197657 0.553101032 Uracil 3.689424863 0.28265379 0.970830845 0.325803441 3.070597078 1.510282301 0.474961102 0.548921469 0.457542871 1.4922425 0.287077269 0.116951198 0.556486278 0.609066859 2.868783352 0.226144344 0.119430089 0.124434845 0.141909261 0.06382871 1.302746635 0.15585281 0.830466194 0.118951453 0.305141728 0.272588403 0.274681486 0.116303371 0.270797035 0.217890041 0.943602192 0.373443089 1.75277999 1.751114604 1.94649714 0.953407253 3.719827904 0.66972905 1.94598553 1.634889875 0.653216768 0.177999181 2.344952519 1.221681019 0.38638584 0.598495005 0.500543452 2.388987125 0.857698774 0.521098001 0.704097414 0.747410364 1.725672923 2.134392992 0.947433331 0.11741613 0.721835064 0.641062301 0.371965305 0.654532738 0.38321266 0.226069213 0.472452594 0.516244045 Uridine 5'-diphosphate 1.202407265 1.405110657 1.153264646 1.461182265 4.94125256 0.513406588 1.648309276 3.510126765 1.006203987 2.125171187 1.494122666 0.85582522 1.141164732 2.377556455 1.135382934 3.079732586 1.138219703 1.591751634 1.66351282 1.363992374 1.785823145 0.777250785 2.844529082 2.332915373 0.958692835 1.278336714 0.528635233 1.035529408 1.838515889 1.088794845 0.946610833 0.689895095 0.326044088 0.291371545 0.295823143 0.866826833 1.16438961 1.192019731 1.007914851 1.150313125 0.738505383 1.332433215 0.246744394 0.800076996 1.229597548 0.285624902 0.420330089 0.548394752 1.323322146 1.345026782 0.628019901 0.358115399 0.618860951 0.405603169 0.82775663 3.143100897 1.295165902 0.806219985 0.945968015 0.447458503 1.195841994 1.133712098 1.025838701 0.398777475 Xanthosine 0.950270857 0.644107231 0.628501229 0.452272813 0.479669292 1.443147678 0.322886764 1.160721124 0.120535084 0.342143953 0.197409581 0.211674073 0.464741835 0.566207555 1.723041876 0.31010916 0.172681431 0.292666962 0.247486996 0.186789261 0.974364921 0.197191441 0.631376884 0.311873372 0.681587363 0.387057292 1.21611667 0.579995377 1.186517615 0.684183614 1.014714465 0.519842009 0.882841738 0.894638682 2.827224578 1.057826962 1.86277779 0.988660386 2.27902766 1.995398959 2.149156342 0.630961157 1.307720908 0.316839986 0.523686269 0.81683028 1.22296461 2.280735716 2.914537326 0.884412596 1.223483452 3.309017607 0.770574931 1.39485347 2.078789389 0.292066973 0.603969069 1.238092568 1.100554959 2.450175775 0.74750265 0.230155618 0.742456447 1.295765268 Xanthurenate 1.149955868 0.586181766 0.790933617 0.323395203 0.87808011 1.207953824 0.916212422 0.311440612 0.607490035 0.792453857 0.31688936 0.383550724 0.688034716 0.942399618 1.937185309 0.524312146 0.759621915 0.697811181 0.583880601 0.650354101 0.519605985 0.364792665 0.89785322 0.807649164 0.448403587 0.657887284 1.112192796 1.073934359 0.57955965 0.476328671 1.099213418 1.04921655 1.04281593 1.075252443 0.788497907 1.504962291 1.569882991 0.82510357 1.27410832 1.010223838 1.124551909 0.862234995 0.965903989 1.212286434 1.553832224 1.097007719 0.995117343 0.709952423 0.646120891 0.728115508 1.165010185 0.571611777 1.119790972 1.069508565 1.320462966 0.915750016 1.567693569 1.179196236 0.721220389 0.727764845 1.466468197 1.528576534 1.021851837 1.444815576 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG HMDB 2-hydroxy-2-methylbutyrate - HMDB0001987 2-hydroxyglutarate C02630 HMDB0059655 3-methyl-2-oxobutyrate C00141 HMDB0000019 3-phosphoglycerate C00597 HMDB0000807 Acetyl-coA C00024 HMDB0001206 Adenosine diphosphate C00008 HMDB0001341 Adenosine triphosphate C00002 HMDB0000538 Arginosuccinate C03406 HMDB0000052 Biotin C00120 HMDB0000030 Cholesterol sulfate C18043 HMDB0000653 Citraconate C02226 HMDB0000634 Deoxycholate C04483 HMDB0000626 Erythrose 4-phosphate C00279 HMDB0001321 Fructose 1,6-bisphosphate C05378 HMDB0001058 Fructose 6-phosphate C00085 HMDB0000124 Glucose C00031 - Glucose 6-phosphate C00092 HMDB0001401 Glutathione C00051 HMDB0062697 Glyceraldehyde C02154 HMDB0001051 Glyceraldehyde 3-phosphate C00118 HMDB0001112 Guanidoacetate C00581 HMDB0000128 Homocysteate C16511 HMDB0002205 Hydroxyisocaproate - HMDB0000746 Inosine C00294 HMDB0000195 Isocitrate C00311 HMDB0000193 Kynurenine C00328 HMDB0000684 Lactate C00186 HMDB0000190 Malonate C00383 - Malonyl-coenzyme A C03188 HMDB0001175 Mevalonate C00418 HMDB0000227 N-Acetyl-L-Alanine - HMDB0000766 N-Carbamoyl-L-aspartate C00438 HMDB0000828 Niacinamide C00153 HMDB0001406 Oxaloacetate C00036 HMDB0000223 p-aminobenzoate C00568 HMDB0001392 Phenyllactic acid C01479 HMDB0000779 Pyroglutamate C01879 HMDB0000267 S-adenosyl-L-homocysteine C00021 HMDB0000939 Succinate C00042 HMDB0000254 Taurodeoxycholate C05463 HMDB0000896 Thiamine Pyrophosphate C00068 HMDB0001372 Thymidine C00214 HMDB0000273 Uracil C00106 HMDB0000300 Uridine 5'-diphosphate C00015 HMDB0000295 Xanthosine C01762 HMDB0000299 Xanthurenate C02470 HMDB0000881 METABOLITES_END #END