#METABOLOMICS WORKBENCH bhun7404_20230525_175400 DATATRACK_ID:4046 STUDY_ID:ST002717 ANALYSIS_ID:AN004406 PROJECT_ID:PR001684
VERSION             	1
CREATED_ON             	May 30, 2023, 10:59 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 2)
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           	ICM13	Raw_SmpID_65	LV/RV:LV | Condition:ICM | Sex:F	Age=42; Replicate=No; 2020_Run_position=30; 2020_Mass_Spec_ID=16; RAW_FILE_NAME=30_16
SUBJECT_SAMPLE_FACTORS           	ICM14	Raw_SmpID_66	LV/RV:LV | Condition:ICM | Sex:F	Age=43; Replicate=No; 2020_Run_position=40; 2020_Mass_Spec_ID=17; RAW_FILE_NAME=40_17
SUBJECT_SAMPLE_FACTORS           	ICM2	Raw_SmpID_67	LV/RV:LV | Condition:ICM | Sex:M	Age=45; Replicate=No; 2020_Run_position=41; 2020_Mass_Spec_ID=18; RAW_FILE_NAME=41_18
SUBJECT_SAMPLE_FACTORS           	ICM16	Raw_SmpID_68	LV/RV:LV | Condition:ICM | Sex:F	Age=48; Replicate=No; 2020_Run_position=52; 2020_Mass_Spec_ID=20; RAW_FILE_NAME=52_20
SUBJECT_SAMPLE_FACTORS           	ICM17	Raw_SmpID_69	LV/RV:LV | Condition:ICM | Sex:F	Age=49; Replicate=No; 2020_Run_position=9; 2020_Mass_Spec_ID=21; RAW_FILE_NAME=9_21
SUBJECT_SAMPLE_FACTORS           	ICM5	Raw_SmpID_70	LV/RV:LV | Condition:ICM | Sex:M	Age=54; Replicate=No; 2020_Run_position=21; 2020_Mass_Spec_ID=24; RAW_FILE_NAME=21_24
SUBJECT_SAMPLE_FACTORS           	ICM6	Raw_SmpID_71	LV/RV:LV | Condition:ICM | Sex:M	Age=54; Replicate=No; 2020_Run_position=31; 2020_Mass_Spec_ID=25; RAW_FILE_NAME=31_25
SUBJECT_SAMPLE_FACTORS           	ICM18	Raw_SmpID_72	LV/RV:LV | Condition:ICM | Sex:F	Age=54; Replicate=No; 2020_Run_position=32; 2020_Mass_Spec_ID=26; RAW_FILE_NAME=32_26
SUBJECT_SAMPLE_FACTORS           	ICM9	Raw_SmpID_73	LV/RV:LV | Condition:ICM | Sex:M	Age=62; Replicate=No; 2020_Run_position=43; 2020_Mass_Spec_ID=28; RAW_FILE_NAME=43_28
SUBJECT_SAMPLE_FACTORS           	ICM12	Raw_SmpID_74	LV/RV:LV | Condition:ICM | Sex:M	Age=66; Replicate=No; 2020_Run_position=55; 2020_Mass_Spec_ID=30; RAW_FILE_NAME=55_30
SUBJECT_SAMPLE_FACTORS           	Donor7	Raw_SmpID_75	LV/RV:LV | Condition:Donor | Sex:M	Age=47; Replicate=No; 2020_Run_position=90; 2020_Mass_Spec_ID=95; RAW_FILE_NAME=90_95
SUBJECT_SAMPLE_FACTORS           	Donor19	Raw_SmpID_76	LV/RV:LV | Condition:Donor | Sex:F	Age=47; Replicate=No; 2020_Run_position=91; 2020_Mass_Spec_ID=96; RAW_FILE_NAME=91_96
SUBJECT_SAMPLE_FACTORS           	Donor9	Raw_SmpID_77	LV/RV:LV | Condition:Donor | Sex:M	Age=48; Replicate=No; 2020_Run_position=99; 2020_Mass_Spec_ID=97; RAW_FILE_NAME=99_97
SUBJECT_SAMPLE_FACTORS           	Donor21	Raw_SmpID_78	LV/RV:LV | Condition:Donor | Sex:F	Age=49; Replicate=No; 2020_Run_position=100; 2020_Mass_Spec_ID=98; RAW_FILE_NAME=100_98
SUBJECT_SAMPLE_FACTORS           	Donor10	Raw_SmpID_79	LV/RV:LV | Condition:Donor | Sex:M	Age=53; Replicate=No; 2020_Run_position=109; 2020_Mass_Spec_ID=100; RAW_FILE_NAME=109_100
SUBJECT_SAMPLE_FACTORS           	Donor23	Raw_SmpID_80	LV/RV:LV | Condition:Donor | Sex:F	Age=54; Replicate=No; 2020_Run_position=121; 2020_Mass_Spec_ID=103; RAW_FILE_NAME=121_103
SUBJECT_SAMPLE_FACTORS           	Donor13	Raw_SmpID_81	LV/RV:LV | Condition:Donor | Sex:M	Age=60; Replicate=No; 2020_Run_position=143; 2020_Mass_Spec_ID=107; RAW_FILE_NAME=143_107
SUBJECT_SAMPLE_FACTORS           	Donor14	Raw_SmpID_82	LV/RV:LV | Condition:Donor | Sex:M	Age=62; Replicate=No; 2020_Run_position=145; 2020_Mass_Spec_ID=108; RAW_FILE_NAME=145_108
SUBJECT_SAMPLE_FACTORS           	Donor26	Raw_SmpID_83	LV/RV:LV | Condition:Donor | Sex:F	Age=62; Replicate=No; 2020_Run_position=155; 2020_Mass_Spec_ID=109; RAW_FILE_NAME=155_109
SUBJECT_SAMPLE_FACTORS           	Donor15	Raw_SmpID_84	LV/RV:LV | Condition:Donor | Sex:M	Age=65; Replicate=No; 2020_Run_position=156; 2020_Mass_Spec_ID=110; RAW_FILE_NAME=156_110
SUBJECT_SAMPLE_FACTORS           	ICM13	Raw_SmpID_85	LV/RV:RV | Condition:ICM | Sex:F	Age=42; Replicate=No; 2020_Run_position=113; 2020_Mass_Spec_ID=112; RAW_FILE_NAME=113_112
SUBJECT_SAMPLE_FACTORS           	ICM14	Raw_SmpID_86	LV/RV:RV | Condition:ICM | Sex:F	Age=43; Replicate=No; 2020_Run_position=123; 2020_Mass_Spec_ID=113; RAW_FILE_NAME=123_113
SUBJECT_SAMPLE_FACTORS           	ICM2	Raw_SmpID_87	LV/RV:RV | Condition:ICM | Sex:M	Age=45; Replicate=No; 2020_Run_position=125; 2020_Mass_Spec_ID=114; RAW_FILE_NAME=125_114
SUBJECT_SAMPLE_FACTORS           	ICM16	Raw_SmpID_88	LV/RV:RV | Condition:ICM | Sex:F	Age=48; Replicate=No; 2020_Run_position=135; 2020_Mass_Spec_ID=115; RAW_FILE_NAME=135_115
SUBJECT_SAMPLE_FACTORS           	ICM6	Raw_SmpID_89	LV/RV:RV | Condition:ICM | Sex:M	Age=54; Replicate=No; 2020_Run_position=136; 2020_Mass_Spec_ID=116; RAW_FILE_NAME=136_116
SUBJECT_SAMPLE_FACTORS           	ICM5	Raw_SmpID_90	LV/RV:RV | Condition:ICM | Sex:M	Age=54; Replicate=No; 2020_Run_position=146; 2020_Mass_Spec_ID=117; RAW_FILE_NAME=146_117
SUBJECT_SAMPLE_FACTORS           	ICM18	Raw_SmpID_91	LV/RV:RV | Condition:ICM | Sex:F	Age=54; Replicate=No; 2020_Run_position=147; 2020_Mass_Spec_ID=118; RAW_FILE_NAME=147_118
SUBJECT_SAMPLE_FACTORS           	ICM9	Raw_SmpID_92	LV/RV:RV | Condition:ICM | Sex:M	Age=62; Replicate=No; 2020_Run_position=157; 2020_Mass_Spec_ID=119; RAW_FILE_NAME=157_119
SUBJECT_SAMPLE_FACTORS           	ICM17	Raw_SmpID_93	LV/RV:RV | Condition:ICM | Sex:F	Age=49; Replicate=No; 2020_Run_position=158; 2020_Mass_Spec_ID=120; RAW_FILE_NAME=158_120
SUBJECT_SAMPLE_FACTORS           	ICM12	Raw_SmpID_94	LV/RV:RV | Condition:ICM | Sex:M	Age=66; Replicate=No; 2020_Run_position=115; 2020_Mass_Spec_ID=121; RAW_FILE_NAME=115_121
SUBJECT_SAMPLE_FACTORS           	Donor19	Raw_SmpID_95	LV/RV:RV | Condition:Donor | Sex:F	Age=47; Replicate=No; 2020_Run_position=126; 2020_Mass_Spec_ID=123; RAW_FILE_NAME=126_123
SUBJECT_SAMPLE_FACTORS           	Donor7	Raw_SmpID_96	LV/RV:RV | Condition:Donor | Sex:M	Age=47; Replicate=No; 2020_Run_position=127; 2020_Mass_Spec_ID=124; RAW_FILE_NAME=127_124
SUBJECT_SAMPLE_FACTORS           	Donor9	Raw_SmpID_97	LV/RV:RV | Condition:Donor | Sex:M	Age=48; Replicate=No; 2020_Run_position=137; 2020_Mass_Spec_ID=125; RAW_FILE_NAME=137_125
SUBJECT_SAMPLE_FACTORS           	Donor21	Raw_SmpID_98	LV/RV:RV | Condition:Donor | Sex:F	Age=49; Replicate=No; 2020_Run_position=138; 2020_Mass_Spec_ID=126; RAW_FILE_NAME=138_126
SUBJECT_SAMPLE_FACTORS           	Donor10	Raw_SmpID_99	LV/RV:RV | Condition:Donor | Sex:M	Age=53; Replicate=No; 2020_Run_position=148; 2020_Mass_Spec_ID=127; RAW_FILE_NAME=148_127
SUBJECT_SAMPLE_FACTORS           	Donor22	Raw_SmpID_100	LV/RV:RV | Condition:Donor | Sex:F	Age=53; Replicate=No; 2020_Run_position=149; 2020_Mass_Spec_ID=128; RAW_FILE_NAME=149_128
SUBJECT_SAMPLE_FACTORS           	Donor23	Raw_SmpID_101	LV/RV:RV | Condition:Donor | Sex:F	Age=54; Replicate=No; 2020_Run_position=159; 2020_Mass_Spec_ID=129; RAW_FILE_NAME=159_129
SUBJECT_SAMPLE_FACTORS           	Donor13	Raw_SmpID_102	LV/RV:RV | Condition:Donor | Sex:M	Age=60; Replicate=No; 2020_Run_position=160; 2020_Mass_Spec_ID=130; RAW_FILE_NAME=160_130
SUBJECT_SAMPLE_FACTORS           	Donor14	Raw_SmpID_103	LV/RV:RV | Condition:Donor | Sex:M	Age=62; Replicate=No; 2020_Run_position=117; 2020_Mass_Spec_ID=131; RAW_FILE_NAME=117_131
SUBJECT_SAMPLE_FACTORS           	Donor26	Raw_SmpID_104	LV/RV:RV | Condition:Donor | Sex:F	Age=62; Replicate=No; 2020_Run_position=118; 2020_Mass_Spec_ID=132; RAW_FILE_NAME=118_132
SUBJECT_SAMPLE_FACTORS           	Donor15	Raw_SmpID_105	LV/RV:RV | Condition:Donor | Sex:M	Age=65; Replicate=No; 2020_Run_position=128; 2020_Mass_Spec_ID=133; RAW_FILE_NAME=128_133
SUBJECT_SAMPLE_FACTORS           	ICM13	Raw_SmpID_106	LV/RV:LV | Condition:ICM | Sex:F	Age=42; Replicate=Yes; 2020_Run_position=139; 2020_Mass_Spec_ID=135; RAW_FILE_NAME=139_135
SUBJECT_SAMPLE_FACTORS           	ICM3	Raw_SmpID_107	LV/RV:LV | Condition:ICM | Sex:M	Age=47; Replicate=No; 2020_Run_position=140; 2020_Mass_Spec_ID=136; RAW_FILE_NAME=140_136
SUBJECT_SAMPLE_FACTORS           	ICM11	Raw_SmpID_108	LV/RV:RV | Condition:ICM | Sex:M	Age=65; Replicate=Yes; 2020_Run_position=150; 2020_Mass_Spec_ID=137; RAW_FILE_NAME=150_137
SUBJECT_SAMPLE_FACTORS           	DCM1	Raw_SmpID_109	LV/RV:LV | Condition:DCM | Sex:M	Age=29; Replicate=No; 2020_Run_position=151; 2020_Mass_Spec_ID=138; RAW_FILE_NAME=151_138
SUBJECT_SAMPLE_FACTORS           	DCM3	Raw_SmpID_110	LV/RV:LV | Condition:DCM | Sex:M	Age=47; Replicate=No; 2020_Run_position=162; 2020_Mass_Spec_ID=140; RAW_FILE_NAME=162_140
SUBJECT_SAMPLE_FACTORS           	DCM7	Raw_SmpID_111	LV/RV:LV | Condition:DCM | Sex:M	Age=56; Replicate=No; 2020_Run_position=119; 2020_Mass_Spec_ID=141; RAW_FILE_NAME=119_141
SUBJECT_SAMPLE_FACTORS           	DCM10	Raw_SmpID_112	LV/RV:LV | Condition:DCM | Sex:F	Age=43; Replicate=No; 2020_Run_position=120; 2020_Mass_Spec_ID=142; RAW_FILE_NAME=120_142
SUBJECT_SAMPLE_FACTORS           	DCM2	Raw_SmpID_113	LV/RV:LV | Condition:DCM | Sex:M	Age=43; Replicate=No; 2020_Run_position=130; 2020_Mass_Spec_ID=143; RAW_FILE_NAME=130_143
SUBJECT_SAMPLE_FACTORS           	DCM11	Raw_SmpID_114	LV/RV:LV | Condition:DCM | Sex:F	Age=58; Replicate=No; 2020_Run_position=131; 2020_Mass_Spec_ID=144; RAW_FILE_NAME=131_144
SUBJECT_SAMPLE_FACTORS           	DCM9	Raw_SmpID_115	LV/RV:LV | Condition:DCM | Sex:M	Age=64; Replicate=No; 2020_Run_position=141; 2020_Mass_Spec_ID=145; RAW_FILE_NAME=141_145
SUBJECT_SAMPLE_FACTORS           	Donor1	Raw_SmpID_116	LV/RV:LV | Condition:Donor | Sex:M	Age=9; Replicate=No; 2020_Run_position=142; 2020_Mass_Spec_ID=146; RAW_FILE_NAME=142_146
SUBJECT_SAMPLE_FACTORS           	Donor16	Raw_SmpID_117	LV/RV:LV | Condition:Donor | Sex:F	Age=10; Replicate=No; 2020_Run_position=152; 2020_Mass_Spec_ID=147; RAW_FILE_NAME=152_147
SUBJECT_SAMPLE_FACTORS           	Donor17	Raw_SmpID_118	LV/RV:LV | Condition:Donor | Sex:F	Age=31; Replicate=No; 2020_Run_position=153; 2020_Mass_Spec_ID=148; RAW_FILE_NAME=153_148
SUBJECT_SAMPLE_FACTORS           	Donor18	Raw_SmpID_119	LV/RV:LV | Condition:Donor | Sex:F	Age=45; Replicate=No; 2020_Run_position=163; 2020_Mass_Spec_ID=149; RAW_FILE_NAME=163_149
SUBJECT_SAMPLE_FACTORS           	Donor5	Raw_SmpID_120	LV/RV:LV | Condition:Donor | Sex:M	Age=45; Replicate=No; 2020_Run_position=165; 2020_Mass_Spec_ID=150; RAW_FILE_NAME=165_150
SUBJECT_SAMPLE_FACTORS           	Donor18	Raw_SmpID_121	LV/RV:RV | Condition:Donor | Sex:F	Age=45; Replicate=No; 2020_Run_position=166; 2020_Mass_Spec_ID=151; RAW_FILE_NAME=166_151
SUBJECT_SAMPLE_FACTORS           	Donor20	Raw_SmpID_122	LV/RV:LV | Condition:Donor | Sex:F	Age=48; Replicate=No; 2020_Run_position=167; 2020_Mass_Spec_ID=152; RAW_FILE_NAME=167_152
SUBJECT_SAMPLE_FACTORS           	Donor8	Raw_SmpID_123	LV/RV:LV | Condition:Donor | Sex:M	Age=48; Replicate=No; 2020_Run_position=168; 2020_Mass_Spec_ID=153; RAW_FILE_NAME=168_153
SUBJECT_SAMPLE_FACTORS           	Donor20	Raw_SmpID_124	LV/RV:RV | Condition:Donor | Sex:F	Age=48; Replicate=No; 2020_Run_position=169; 2020_Mass_Spec_ID=154; RAW_FILE_NAME=169_154
SUBJECT_SAMPLE_FACTORS           	Donor27	Raw_SmpID_125	LV/RV:LV | Condition:Donor | Sex:F	Age=62; Replicate=No; 2020_Run_position=171; 2020_Mass_Spec_ID=156; RAW_FILE_NAME=171_156
SUBJECT_SAMPLE_FACTORS           	Donor26	Raw_SmpID_126	LV/RV:LV | Condition:Donor | Sex:F	Age=62; Replicate=Yes; 2020_Run_position=172; 2020_Mass_Spec_ID=157; RAW_FILE_NAME=172_157
#COLLECTION
CO:COLLECTION_SUMMARY            	Donated human myocardium. Refer to uploaded acquisition methods.
CO:COLLECTION_PROTOCOL_FILENAME  	LVvsRV_Tissue_aquisition_Methods.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_2020.docx
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Refer to the uploaded methods file.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	LVvsRV_Metabolomics_Methods_2020.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 2.1mm,3.5 um)
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_2020.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_65	Raw_SmpID_66	Raw_SmpID_67	Raw_SmpID_68	Raw_SmpID_69	Raw_SmpID_70	Raw_SmpID_71	Raw_SmpID_72	Raw_SmpID_73	Raw_SmpID_74	Raw_SmpID_75	Raw_SmpID_76	Raw_SmpID_77	Raw_SmpID_78	Raw_SmpID_79	Raw_SmpID_80	Raw_SmpID_81	Raw_SmpID_82	Raw_SmpID_83	Raw_SmpID_84	Raw_SmpID_85	Raw_SmpID_86	Raw_SmpID_87	Raw_SmpID_88	Raw_SmpID_89	Raw_SmpID_90	Raw_SmpID_91	Raw_SmpID_92	Raw_SmpID_93	Raw_SmpID_94	Raw_SmpID_95	Raw_SmpID_96	Raw_SmpID_97	Raw_SmpID_98	Raw_SmpID_99	Raw_SmpID_100	Raw_SmpID_101	Raw_SmpID_102	Raw_SmpID_103	Raw_SmpID_104	Raw_SmpID_105	Raw_SmpID_106	Raw_SmpID_107	Raw_SmpID_108	Raw_SmpID_109	Raw_SmpID_110	Raw_SmpID_111	Raw_SmpID_112	Raw_SmpID_113	Raw_SmpID_114	Raw_SmpID_115	Raw_SmpID_116	Raw_SmpID_117	Raw_SmpID_118	Raw_SmpID_119	Raw_SmpID_120	Raw_SmpID_121	Raw_SmpID_122	Raw_SmpID_123	Raw_SmpID_124	Raw_SmpID_125	Raw_SmpID_126
Factors	LV/RV:LV | Condition:ICM | Sex:F	LV/RV:LV | Condition:ICM | Sex:F	LV/RV:LV | Condition:ICM | Sex:M	LV/RV:LV | Condition:ICM | Sex:F	LV/RV:LV | Condition:ICM | Sex:F	LV/RV:LV | Condition:ICM | Sex:M	LV/RV:LV | Condition:ICM | Sex:M	LV/RV:LV | Condition:ICM | Sex:F	LV/RV:LV | Condition:ICM | Sex:M	LV/RV:LV | Condition:ICM | Sex:M	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:RV | Condition:ICM | Sex:F	LV/RV:RV | Condition:ICM | Sex:F	LV/RV:RV | Condition:ICM | Sex:M	LV/RV:RV | Condition:ICM | Sex:F	LV/RV:RV | Condition:ICM | Sex:M	LV/RV:RV | Condition:ICM | Sex:M	LV/RV:RV | Condition:ICM | Sex:F	LV/RV:RV | Condition:ICM | Sex:M	LV/RV:RV | Condition:ICM | Sex:F	LV/RV:RV | Condition:ICM | Sex:M	LV/RV:RV | Condition:Donor | Sex:F	LV/RV:RV | Condition:Donor | Sex:M	LV/RV:RV | Condition:Donor | Sex:M	LV/RV:RV | Condition:Donor | Sex:F	LV/RV:RV | Condition:Donor | Sex:M	LV/RV:RV | Condition:Donor | Sex:F	LV/RV:RV | Condition:Donor | Sex:F	LV/RV:RV | Condition:Donor | Sex:M	LV/RV:RV | Condition:Donor | Sex:M	LV/RV:RV | Condition:Donor | Sex:F	LV/RV:RV | Condition:Donor | Sex:M	LV/RV:LV | Condition:ICM | Sex:F	LV/RV:LV | Condition:ICM | Sex:M	LV/RV:RV | Condition:ICM | Sex:M	LV/RV:LV | Condition:DCM | Sex:M	LV/RV:LV | Condition:DCM | Sex:M	LV/RV:LV | Condition:DCM | Sex:M	LV/RV:LV | Condition:DCM | Sex:F	LV/RV:LV | Condition:DCM | Sex:M	LV/RV:LV | Condition:DCM | Sex:F	LV/RV:LV | Condition:DCM | Sex:M	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:RV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:M	LV/RV:RV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:F	LV/RV:LV | Condition:Donor | Sex:F
2-Hydroxy-2-methylbutyrate	1.993421774	1.186397191	1.527042081	3.371769737	1.070785862	1.887988775	1.637110192	1.272412686	0.935114662	1.057410842	0.491193863	0.708630977	1.077132274	3.310424298	1.044234216	0.719412383	0.705954828	2.162004842	0.644591006	0.928620176	1.341780594	1.24404118	0.939607394	0.686859083	0.603598175	1.034652351	0.786008116	0.421465424	0.848265546	1.057356656	1.46390459	0.977365917	0.455208792	2.84896703	0.511757404	1.816846146	0.737212513	0.410255322	1.115894222	1.593769904	0.761069513	1.240582987	1.213914578	0.517770759	0.448190372	0.298184627	1.140471369	0.92768751	0.734832774	0.455322284	0.297237923	0.697384472	1.163437151	1.942140129	1.047365289	1.487228993	0.927651171	1.322918885	0.661319581	1.129378413	0.792023375	1.102372634
2-Hydroxyglutarate	1.665392673	1.366091571	1.08089154	1.938778804	0.940712584	1.317526311	1.339127084	1.375108943	1.371965905	0.992484678	1.248473474	0.50494831	1.138469814	1.714121976	0.596340201	0.269083102	0.67171381	1.692381258	1.125670338	1.031408179	0.938015094	0.886949093	0.660362856	0.875043202	0.650319863	0.567574774	0.796504211	0.686845185	1.033070696	0.963224907	0.749372217	0.668003553	0.797878242	2.132543324	0.207502714	1.261760383	0.873277986	0.522236597	1.077929654	1.192190494	0.713857268	1.402165499	1.257810924	0.911589817	0.567841416	0.700003645	0.983337873	0.874960504	0.81406546	0.857160775	0.466966788	1.146515823	1.238585132	1.990893014	0.722941587	1.100174319	0.520745493	1.469051924	0.448373006	1.106128785	0.731775631	0.935142462
3-Methyl-2-oxobutyrate	0.781723203	0.357520713	0.226529091	0.217056642	3.548038992	0.897755866	0.761395562	0.601058829	0.495537338	0.260380751	1.625629253	0.203015753	1.240030113	0.489199613	0.21508844	0.275789208	0.922843342	1.925963688	0.478714172	1.474424044	0.458655029	1.243145262	0.717570668	0.27920556	1.011527901	1.836172573	1.248783875	0.454343532	0.988003666	0.405705454	0.999171438	0.977029845	0.577194361	0.460042075	1.46956676		1.442220774	0.889682347	0.302343917	0.629970537	1.366073654	0.435389241			0.281872764	3.02350691	0.488480129	0.553933065	0.886629832	0.296569882	4.864866427	1.020278623	0.349489161	0.217459132	0.829749536	2.340518838	0.623832463	0.72074295	1.498943556	0.997623645	0.797212478	0.797102016
3-Ureidopropionate	1.192900794	0.906596895	0.849456411	1.162009985	1.097561707	1.318189895	1.172727374	1.764895831	1.176846387	1.05104576	1.786396758	0.822689085	1.310103303	1.455515498	1.126908871	0.703477385	1.302512345	1.899701175	1.143301281	1.462998297	1.133076614	0.998840532	0.737734575	1.358004132	1.175175553	1.315809628	1.349694651	0.573355229	1.200034477	1.018055468	0.981005104	1.092511681	1.608472941	1.481152307	1.226786732	1.755225058	1.211813376	1.088064204	1.773499827	1.62978044	1.373315777	1.190678531	0.904933592	1.346092885	0.588492967	0.697174355	0.945796593	0.656074753	0.73978381	1.208186536	0.787298174	1.589901282	1.543335848	1.097955727	1.30046041	1.175194793	1.597522703	1.432446129	0.701236212	1.476099777	1.302446117	1.011837974
Acetyl-CoA	1.576723624	3.833899837	3.433286972	0.105794095	0.434165856	2.165695289	2.374849097	4.425568235	4.467495759	0.552195301	0.863890648	0.187263303	3.6271521	0.451800751	0.290183608	2.680769532	1.026975634	0.830130209	0.569836896	0.774526063	4.870607282	1.032255373	1.64007196	6.138882613	0.540967566	1.041304589	0.796449775	7.214117505	0.830925688	0.435769026	0.412861792	1.632931556	0.76838072	0.402086014	0.705276268	0.343172182	0.249417884	1.994038753	0.70403528	0.517630438	0.467791177	0.434519745	0.562905612	0.344917665	0.260988706	0.301335791	0.233860054	0.195379486	0.429004462	0.520694287	0.500431508	1.356538062	0.917613627	0.293108385	0.902627589	0.838409273	2.245189757	0.415908288	0.287317757	0.388439267	0.336664352	0.385598249
Adenosine diphosphate	0.566259177	1.290316059	1.337330074	4.051283228	2.331606192	3.261224841	1.28482424	3.046474398	0.719346552	1.998101385	0.806139187	0.667073083	0.54535203	0.78751318	1.191393267	0.354278632	0.642268923	1.068641965	2.139936643	0.926106302	2.351770869	1.446429724	0.707230889	0.420561761	0.381390194	1.183198477	0.920759542	0.32112858	1.794513137	1.856050684	0.711550188	1.054460819	1.106098627	1.61584468	0.938552779	1.046774331	1.120734314	2.105899486	1.13488594	2.702509384	0.98346016	0.995019975	1.985365653	0.328810501	1.287465205	0.521328527	1.293905244	0.893092378	1.285919881	1.020498562	0.381778559	0.580389035	2.706259844	1.743804318	1.122755316	0.880546212	1.223674157	1.075555542	1.412212526	2.216308888	2.244470714	1.879708255
Adenosine triphosphate	1.249068572	0.604716782	0.481452582	1.443169197	1.219390613	0.404406759	0.481142388	1.200055259	0.476445291	1.634380384	1.535242671	0.247835956	0.102371567	1.484274001	2.859472363	0.188470382	0.503828844	4.592390195	1.84461732	2.117999566	3.6537928	0.423103021	0.351207551	0.467834573	0.310785663	0.731981843	1.808336353	1.276614869	2.547659105	3.39695014	0.45593063	0.697915544	0.398701576	1.751795848	1.128747765	0.861950648	1.092423221	1.101382285	2.704727434	2.951125932	0.53151594	0.881481873	1.839290515	0.812202642	2.346078899	0.700983993	2.592822625	2.196733004	3.481661686	2.431411915	0.388123851	1.994869963	2.517894192	6.724903367	1.787006111	1.979878387	2.928644739	1.510390166	0.627437929	0.83275758	0.892362711	1.549010536
Biotin	1.649454756	1.326643733	1.300411788	1.542235025	1.714621223	1.5453161	1.415937879	0.535565164	0.703546869	2.066750914	0.192143294	0.436515254	1.352021748	0.28270435	0.167397426	0.698907694	0.93933667	0.118665559	0.168240503	0.163640992	1.329211037	1.610767121	1.241967441	0.972273388	1.303415593	0.7357732	0.706937162	0.529343892	1.041470472	1.90139854	0.744360662	0.375128717	1.212153006	0.203411793	0.735899054	0.392027426	0.502722104	0.720719292	0.116743368	0.338844213	0.381514363	1.615778509	1.486639445	1.294374664	0.748227748	1.108153913	1.41768312	0.904346517	0.720689782	0.200912426	0.786080197	0.080703517	0.648255678	0.217613382	0.713659174	0.153524024	0.635872414	0.553881937	0.921217002	0.918238969	0.297634362	0.227039963
Cholesterol sulfate	1.188067823	1.302964198	0.577097137	1.680475598	0.576952912	0.914832019	0.917534309	1.74921084	1.36494447	0.637966614	0.566199328	0.3508921	0.924670322	0.456453114	1.237401067	0.601281883	0.405771242	0.521739665	0.496256945	0.576038815	7.632741243	1.731670419	0.231119145	1.309169113	0.349255197	1.053379604	1.000804908	1.768255202	1.164076279	1.882899248	0.40334365	0.464422916	0.527964367	0.961046331	1.430393324	1.172433885	0.491314839	0.707423591	1.542079067	1.082904412	0.338726792	1.272004552	0.888953632	0.537419561	0.77330091	0.598388363	1.649870069	0.887053614	0.414344923	0.8997542	0.948309286	0.750614043	0.295440907	0.118862704	0.656471588	1.506086579	1.411045844	1.738042559	0.949625429	1.424962583	1.24890696	0.570215785
Citraconate	1.041988982	1.333435294	0.687941719	1.082499569	0.933441111	1.579446468	0.853698799	1.22455412	1.183892997	1.142874779	1.523147525	1.080117564	0.67921387	1.062085648	0.676472323	0.364508475	0.551490559	2.20340691	0.823611249	2.136869173	1.222503945	0.786179243	0.283485856	1.267021432	1.031895546	1.00080173	1.69584293	0.981536193	1.882378461	1.042475612	0.610809888	0.66506707	0.895383533	2.23351691	1.089317149	1.104195507	0.949312219	0.387580895	1.147164294	0.810584833	0.656413872	1.923289184	0.858509559	0.649494678	1.074982103	0.310152505	0.546287375	0.591818742	0.553517582	1.210585571	0.55934939	1.239726289	0.573101	2.111574106	3.431706961	1.146115702	4.166486732	0.523384937	0.715316795	0.501360045	0.672086525	0.344300084
Deoxycholate	0.433889847	0.704122885	0.425721179	1.501193359	1.286627287	0.147306462	0.362316384	1.386930898	0.495559836	2.43159924	0.66744295	0.354737164	0.445077856	0.833601079	1.328557095	0.160418177	0.57671241	1.142343736	1.121722328	2.165067486	1.157527038	0.032793413	0.448368181	0.667736884	0.494141909	0.685829672	0.965781876	2.718837434	3.752432733	1.338618958	0.34753238	0.800547398	0.636475047	2.036004096	0.474346874	0.40850593	1.411510625	2.493998788	0.877343935	0.723887883	0.27115808	0.21930858	0.308143043	0.084686685	0.213857968	0.220799181	0.080444674	0.067580679	0.194508929	0.285104995	0.208330098	0.240153867	0.210684572	0.182002482	0.17531445	0.37099069	0.288389953	0.224946376	0.137810834	0.200731884	0.225421797	0.182685065
Erythrose 4-phosphate	1.332782888	0.849764387	0.966176865	1.883731107	0.820587601	0.791634435	1.26320499	0.859450974	0.630700514	0.901627422	0.788267757	1.157673468	1.184710871	1.233551162	1.326185414	0.779763899	1.607523279	1.976244252	1.546941583	0.547229874	2.686309218	1.006820932	1.443922998	1.231855648	1.665713664	0.677702854	0.732176799	0.234531854	0.493299606	1.019396647	2.345579935	1.913538739	1.940440806	0.761413648	2.293322475	3.304106558	1.148914928	1.21180033	2.389798257	2.630528131	1.82843154	2.843699311	0.726065305	0.34396799	0.479771889	0.383793334	0.840893599	0.415951958	0.647797601	0.645335831	0.942171326	0.385641117	0.821263775	0.707914498	2.141941088	0.714215359	2.374436494	1.536179355	0.691600937	1.656294105	1.353959584	1.338083749
Fructose 1,6-bisphosphate	0.766756704	0.91624427	0.540041222	2.883287054	3.957343362	1.338485284	1.045165768	4.322115893	1.158220444	1.349776983	1.8393136	0.455644068	0.404767636	0.546957292	2.04314946	0.566919922	1.570615103	1.828912393	0.99060078	0.501730745	2.848633227	0.629478298	0.556062253	0.377131714	0.22890691	1.356243731	1.346383488	0.307967702	0.726351711	1.615736468	0.517296058	1.346583983	0.326079483	0.997656822	0.795682912	4.278285054	0.220079442	1.262352329	1.545165082	3.889845178	0.60788439	1.684398036	3.034903931	1.29263645	0.98855029	0.360091881	2.041208036	0.970302827	3.220965519	2.097405456	0.824492519	2.13759511	4.028039394	2.747538483	2.13252835	1.234467387	1.767864938	0.888041016	0.311991415	1.007120727	1.113868276	1.786423141
Fructose 6-phosphate	1.357490603	0.545464766	0.549187641	1.017949086	0.959532845	1.556763442	0.751742981	0.515581347	0.451709185	0.49888396	0.818426234	1.2802868	1.725507572	1.241446445	1.60306873	1.280536583	1.727811434	1.523167608	2.942068814	0.576688862	0.727668748	0.413727956	0.778979004	0.688167588	1.321984025	0.360575451	0.456598809	0.292019819	0.825024817	0.608378067	1.804312527	1.090828537	2.484322333	0.659254679	2.080306243	2.77619342	1.85606877	2.143110543	1.690181235	1.595145171	0.964113736	1.048624863	0.380860154	0.207469475	0.642005469	0.285884512	0.890524201	0.2587843	0.265571387	0.552563554	1.013857777	0.091951837	1.448916118	1.291136608	1.872201485	0.88162044	1.938512065	2.13091036	0.903187208	1.823985388	1.75892188	1.532575818
Glucose	2.230968546	0.304097215	0.601768379	0.841277435	0.351127333	2.771761774	2.129498065	0.330490038	0.085558389	0.10974592	5.258789361	0.15267278	1.190799824	0.32996852	0.11273114	0.457042443	1.174479792		0.243034977	1.266816206	1.058584038	0.710217623	0.198149944	1.362190395	1.403069271	2.595841404	0.312526221	0.672605879	0.021261711	0.83812862	0.35759293	1.769279597	2.251252035	0.382635018	1.773913297	0.676995389	0.260861929	0.810006378	0.219534673	0.698116876	3.988430698	1.761007546	0.987208195		1.244510394	1.175562882	0.72029343	0.605137166	0.193744823	0.886879935	1.407512597		0.195671345	0.505269384	0.902168494	4.307828065	0.455640513	0.52191486	0.466385144	0.548745223	0.569214055	0.701866003
Glucose 6-phosphate	1.284334561	1.128471074	1.158829193	1.517851723	1.095322959	1.855787303	0.889079436	0.789997751	0.421804036	0.791535541	0.687155716	1.506501055	1.89201213	1.368603898	0.987626761	1.316847683	1.37613858	1.608215101	1.676399151	0.566117745	0.961534052	0.657127571	1.079320762	0.788753814	1.365548501	0.445648456	0.583417297	0.161873592	0.412030324	0.745038801	2.162099423	2.002250302	2.268998037	0.429154483	1.882934824	3.1348916	1.624669845	2.190804967	2.61916361	3.179565406	1.531005814	0.823650383	0.480492933	0.184688597	0.54257799	0.360967704	1.231604432	0.29964962	0.301583136	0.445935114	0.78346723	0.117410527	1.146255038	1.000044874	2.002758005	0.684407154	1.994800486	2.0825363	1.083634959	2.458751609	1.831659297	1.581154102
Glyceraldehyde	1.302910259	0.551331641	0.4031914	0.707018602	0.357670307	2.266188529	1.108778203	0.264762037	0.58641686	0.335304895	2.564624558	0.279902217	1.057984881	0.393412991	1.107116469	0.416524437	1.292951312		0.241582811	2.552176654	1.003000773	0.581817637	0.753678502	0.718202204	1.847958143	2.162258259	0.320778952	0.876613042	0.131259743	0.476736105	0.350116971	1.647256717	1.439673173	0.461668136	1.445040493	0.698960864	0.307190932	1.386126938	0.316580242	0.558775668	2.452903122	1.181405862	0.744875115	0.210486008	1.784068384	0.91595934	0.682625695	0.522281915	0.318707744	0.671054699	1.719744547	0.166262754	0.246071579	0.628036037	0.91974497	3.463690109	1.170283479	0.769760279	0.933477597	0.824261452	0.41303233	0.610751843
Guanidoacetate	0.599120804	1.782438934	2.287250379	1.061127201	1.174424292	1.518021287	4.091583203	1.358013263	0.91851556	1.078880485	1.12511604	0.320522398	1.000992985	1.132829816	0.888292272	0.565933821	0.690412114	0.671336189	0.71080688	1.031523798	0.770094556	1.491851669	1.832473054	0.562609207	5.437369858	1.300775218	1.602380624	1.004420297	1.379533043	0.888981352	0.363490179	1.06600507	0.826137825	0.571635729	1.224038458	0.983111819	1.548830946	0.728440456	0.725739896	1.077384945	0.651755238	0.851780195	0.752544703	1.048639137	1.862949309	1.986893479	0.867698643	1.086921122	0.46008794	1.440683559	1.033444027	0.43294063			1.040286988	0.710448407	0.965169122	0.798729135	1.37689579	0.785555534	1.68524596	1.278022853
Homocysteate	0.891855412	0.378599505	0.69149139	0.905057662	0.499338299	2.508816439	0.634278235	1.547573959	0.928566601	1.139162696	0.814974891	0.408755712	0.487750145	0.394878109	0.317317341	1.400981751	1.020051546	0.618411649	0.292182308	0.301811808	1.696436839	1.112722984	0.510782463	0.799600035	1.404572674	0.95789569	0.618495192	1.011314673	0.65263266	1.685256205	2.021687562	0.480922299	0.445673188	0.515705778	0.352988108	0.132727236	0.318732436	0.400238327	0.587091323	0.519917834	1.614650335																		0.008431635	0.013408604	0.01514259	
Hydroxyisocaproate	0.93571224	0.664480185	0.479816233	0.709131398	0.93862791	2.195547253	1.531268934	0.594670491	1.002781216	1.362180484	1.041363443	0.289607724	1.003220723	0.490654999	0.263111636	0.404920478	0.836086693	0.650581479	1.085228143	0.723285974	1.313433444	0.168923632	0.740939192	1.0847295	2.491751821	0.434787564	0.190775231	1.194635492	1.147733412	0.877666366	0.639681852	0.621895268	1.401228289	0.549477479	0.778017419	0.644581734	1.493522883	1.776801583	0.420586497	0.801587698	0.583452574	1.045254917	1.234967102	0.261991579	0.386600802	0.672294331	0.742854441	0.629392078	0.903732559	0.748615267	3.815132877	0.457642131	0.294992101	0.495503643	1.449983501	0.316335629	1.441661861	0.700568468	1.397076471	0.600771833	0.792870264	0.704996322
Inosine	0.901595532	1.122701226	1.107125766	1.096795175	1.520348118	1.700347372	1.763826306	0.297627043	0.431583096	1.424535785	0.430991695	0.351136277	2.085851966	0.307687364	0.370098888	0.870399269	1.118056995	2.483544178	0.367551789	0.296924955	0.853642508	1.371771814	1.631055589	0.521996306	2.035008253	1.441266919	0.510296098	0.170080067	0.833965365	1.31520597	1.356735293	1.033821296	1.851852439	0.475488127	1.019732726	1.115611127	1.116821826	0.926190724	1.979229713	0.670129152	0.83407965	1.019725702	1.011012483	0.673006908	0.569871956	0.832563133	1.183384435	0.469393883	0.24533938	0.173071909	0.908862843	0.3941267	1.014260575	0.414290043	0.771342493	0.266215042	1.304035863	0.300130365	0.985345767	0.765273448	0.635568987	0.30875515
Kynurenine	1.181741485	1.58085096	0.943274798	0.523930563	0.493983977	1.278166276	1.298217304	0.629826208	0.936971427	1.02752886	0.52586912	0.527874974	0.401648755	0.982378682	0.530235467	0.246039988	0.907128096	0.694717493	0.443129676	0.326243688	0.979557162		0.689147488	0.28189148	1.361857108	1.135608991	0.638747692	0.607616284	0.403299489	0.991141653	0.811571351	0.564336657	0.46021866	0.98484957	0.331870845	0.801081728	0.321121554	0.490938332	0.482264124	0.811910537	0.24708065	1.300394129	1.165010908	1.083175097	0.757615863	1.471238669	1.274005427	1.114272104	0.878611751	1.260838506	0.918025327	1.236224155	0.460664221	0.571184526	1.208230811	0.465847344	1.107272797	0.262783989	0.359002075	0.202037592	0.281353489	0.357841372
Lactate	0.945819516	0.706210184	0.967076335	1.009434615	1.14850256	1.307766787	0.541699886	0.844356213	0.621374776	0.997963655	1.125460145	0.57843214	1.73687776	0.964579988	0.969925664	0.722458721	2.472204223	1.818109104	1.136221171	1.278718599	0.833545132	0.602133782	1.249061043	0.648500919	1.592582694	2.781311239	0.991181014	0.44838326	0.809815738	0.81837694	1.004145382	1.11881548	1.649704819	0.659194951	0.977300966	3.72185705	1.133734963	1.270554751	0.979538792	1.130579853	1.383485903	0.968225226	0.932265968	2.178625055	0.40153456	0.994655164	1.311725174	0.789472739	0.727846442	0.77316935	4.954220358	1.204502616	0.362438449	0.908315562	1.554006202	1.08714349	1.27027679	1.343672042	1.240288706	1.115253535	1.025188966	1.035942773
Malonate	1.956400918	2.084179039	0.857799689	0.88450103	0.715632586	0.405872393	2.394396516	1.563960393	0.217053381	0.728063492	0.287769502	0.832177187	0.655057959	0.26331548	0.063722829	0.370951653	0.384436324	0.955279108	0.16204025	0.592029112	1.62837081	2.860253951	0.853457944	0.573788242	2.098216272	0.557047703	1.04888442	0.209671354	0.288489904	0.529331249	0.496090885	0.244680981	0.822710136	0.258056797	0.088137464	0.368165021	0.344339158	0.167403837	0.369911303	0.132454299	0.501940205	1.776504931	1.559954805	0.623046628	0.509164906	0.888392978	1.097454038	0.811591582	0.302229506	0.316870777	1.124175881	0.417174753	0.535785716	0.334063908	0.967390924	0.172227761	0.591068324	0.318519889	1.055360718	0.381635896	0.691951832	0.181835365
Malonyl-coenzyme A	2.604429242	4.328295628	4.115984179	0.183603986	0.255509553	2.778798071	2.251267011	4.319518284	4.910874726	0.778000044	0.886711953	0.16931863	4.0849501	0.676824397	0.112559461	2.343210222	1.052581413	1.124480457	0.717578098	0.545970964	5.640960602	1.101131379	3.113351408	11.34312109	0.630737956	1.055274032	0.599980586	5.893358974	0.331444117	0.372342772	0.276536241	1.484622796	1.008456897	0.354189948	0.606590995	0.373271575	0.134978141	1.278015321	0.518904535	0.456640385	0.556468102	0.611487594	0.348933856	0.13772195	0.115740088	0.109925684	0.125867563	0.105728026	0.297814064	0.266629302	0.220749791	1.068393324	0.27634159	0.173898281	0.214122364	0.450039463	0.481259984	0.255404622	0.148041913	0.155613291	0.224673271	0.22331696
Mevalonate	0.214951197	0.237706218	0.800209304	0.812504869	1.213414112	1.044169193	0.397360219	0.159191828	0.074962683	0.466888794	0.244979528	0.162089533	4.716432269	0.288743568	0.878126712	0.560872454	2.653522901	0.379721439	1.885175058	0.106642165	0.173632408	0.211763774	1.702206534	0.236760521	1.674723449	0.592383496	0.165506783	0.03171288	0.324075779	0.359685185	2.159278444	0.780708097	6.496726897	0.067212299	2.215436967	3.702919927	1.285661429	2.087498059	3.724474796	2.651095388	0.392812891	0.24366683	0.169949956	0.189594385	0.259942155	0.366699235	1.221883858	0.189870838	0.11040262	0.436216485	1.587802229	0.160263187	1.069125821	0.43174761	0.874107825	0.347724468	2.863379808	4.233985352	5.493762661	4.20787515	1.150931894	1.478061843
N-Acetyl-L-Alanine	1.065705045	1.410929404	0.743956197	0.959115371	0.797590325	1.905971447	1.235740967	0.909399144	0.792616251	1.020798692	0.927819565	0.326165219	0.738194698	0.960592577	0.614575381	0.258187172	1.034139667	0.840241832	0.90791061	0.757457771	1.033877662	2.062566519	0.91760786	1.023357023	1.72857045	1.45151997	0.67102145	0.74092198	0.710785545	1.086058415	0.522737851	0.682468489	0.87322868	0.937578549	0.796004472	0.863531044	0.488717559	0.767978506	0.543736833	0.89734057	0.703114733	1.235312417	1.295552976	1.136536742	1.163529418	1.171619475	1.173144123	1.091386797	0.959003063	1.177200264	0.806905784	0.909305309	1.008349875	1.042728715	1.108032967	0.724204898	0.994650226	0.99145661	0.645165401	0.877871627	0.675408333	0.79153001
N-Carbamoyl-L-aspartate	0.561592484	1.896877344	1.702553942	0.813987467	0.977040149	0.749138846	2.650899475	2.485017502	1.90140551	1.210757952	0.847945338	0.265012642	0.525745356	2.325529244	1.093490375	0.147588386	1.575371314	0.743790772	0.276312445	0.32347231	0.552286363	2.384636229	1.074854693	0.701841483	3.244234457	0.880925202	1.442864597	1.255639578	0.711014478	0.93714587	0.174039369	0.205429829	0.383715067	0.535567817	0.483848205	0.213205463	0.171111735	0.309221249	0.2670629	0.394379688	0.286445448	0.842199318	0.783664985	2.516160947	1.32803252	2.057204532	1.880954572	0.983214721	2.922547501	1.24481284	0.795494056	0.398635797	1.874111507	0.310254467	0.432324148	0.793539599	0.21886608	0.352523429	0.236176648	0.244173674	0.278864717	0.633535231
Niacinamide	0.890218177	0.506426719	0.855574827	0.689106843	0.553693198	2.274019872	0.851702588	0.59751566	0.987797867	0.782138124	1.813172578	0.567262264	1.488618147	0.663021974		0.572832926					1.032210498	0.450533043	0.76610633	0.57893428	0.871095922					0.551153206	1.21012524	2.156311633	0.934072028	0.827876368			1.254290771	0.875015102	0.524599196	1.415543815	1.853456016	0.627897551	0.616761603			0.374212459		0.522306333	0.274378643	0.794926743					1.056443589	0.425444456	1.523483854	0.385893382	0.704774116	0.699717893	0.725029061	0.681638946
Oxaloacetate	0.820601367	2.019905251	0.824247506	1.781088006	0.692682242	0.526792423	0.808888802	1.157826222	0.508212352	1.208837683	0.747693674	0.827625593	1.381497011	0.768423078	1.308213043	0.562538451	2.080791948	2.819597141	0.778930263	4.536573203	0.697809134	2.546570076	0.699610377	0.69122051	0.90893658	0.54825586	1.096895302	0.306158113	0.946567598	0.835327773	0.983026837	0.896509299	2.024869654	1.008359881	1.887504525	1.177358493	0.640690376	1.586052528	2.928489147	1.491128555	4.694017915	0.705754723	0.568200271	0.652388612	0.435588052	0.619943667	1.966203027	1.747911245	0.527669488	0.392285549	0.57189582	0.545495857	1.702609377	1.294454206	1.094892387	0.966322628	1.29691468	0.924473305	0.934950388	1.058008974	0.722458693	0.738162891
p-aminobenzoate	0.785071177	0.828683154	1.548383666	0.852671246	1.207633711	1.256172089	1.931429658	0.760483479	0.481370757	1.986259795	0.663372547	0.432545136	1.358355763	0.36729092	0.413321631	0.857019637	1.0286834	1.226020998	0.399584087	0.482285994	0.849032764	1.548026685	2.448903566	0.785871829	2.411053096	2.174240488	0.766881533	0.487590913	0.631021457	1.865763911	0.955871069	0.931649389	2.10395366	0.518742146	0.962807624	0.990362852	1.170859834	0.81956602	0.71505375	0.50428722	1.201019236	0.962803134	1.383650436	1.623361855	0.664408008	1.298627583	0.977546823	0.715284207	0.508248576	0.23960543	1.343628963	0.667221863	1.794855764	0.627626421	1.282067851	0.341300331	0.893123228	0.591138093	0.865618598	0.734368202	1.166623862	0.725420869
Phenyllactic acid	1.097319474	0.425102896	0.227051916	0.271925222	0.764482663	0.843765945	0.670189644	0.394744337	0.425001676	0.953162596	1.795261402	0.213370701	0.69978725	0.406529908	0.138039598	0.145619807			1.459981015	1.718345847	0.265357238	0.036403695	0.688813495	0.248807088	0.953603889			1.865942561	3.786627839	0.547122003	0.532580382	0.746981617	0.842340193	0.42288388			4.1490957	8.175390511	0.32042002	0.722059757	0.578243221	0.291924823	0.570953393	0.064455163		0.37693714	0.37892808	0.391266584	0.736684112	0.393169913	0.438204131	0.049693566			1.280851026	0.366502858	1.023539978	0.772656421	0.577820158	0.861549859	0.351980695	0.566930773
Pyroglutamate	0.974944202	1.07568278	0.910113125	1.513127573	1.036577278	2.059369667	1.245909182	1.264175101	1.204748757	1.195875145	2.193857071	0.384485245	1.723260139	3.294636012	0.591342456	1.045227595	1.539952426	3.472977125	0.438758968	0.503348008	1.352777947	1.941868784	1.210064834	1.536159976	1.295670734	2.123562508	1.629809902	0.254887441	0.408286802	1.32877644	0.853314367	1.172497979	1.185619299	3.48711215	0.776765836	1.182701253	1.635359496	0.38741406	2.23759828	1.34864092	1.372192382	1.382404261	0.985188536	1.876202521	0.568785569	0.568328748	0.929337169	0.663842862	1.08670787	0.778023477	0.04661609	3.134660162	0.730727972	2.331252878	1.350961378	1.34898051	1.049080018	1.261917111	0.830234597	0.701906694	3.014173331	1.081768184
S-adenosyl-L-homocysteine	0.672384614	0.83724162	0.655431575	0.640863169	0.897938088	1.107499668	0.848073145	0.685941781	0.646972552	1.236305599	1.128425525	0.483854913	1.584876829	0.547779117	0.862946078	0.702866451	0.890813846	1.389637544	0.810880392	0.524719589	1.171584129	1.096681895	1.033422292	0.747930055	1.088079564	1.252851658	0.65247454	0.563199417	0.745862232	1.450735835	1.09054535	0.939300033	1.435160344	0.870084237	0.78804198	1.058459621	1.108715961	0.933989505	0.879129333	1.141425613	0.682532091	0.919000294	1.230828356	1.026775926	0.708567254	2.108238626	1.046515971	0.566321361	0.53937808	0.579272707	0.484711585	0.574542348	1.296087191	1.040528761	1.381451144	0.631647319	0.833550257	0.614426748	0.786532983	1.355239976	1.080711951	1.329684403
Succinate	1.353730909	1.197075973	1.487403669	1.52398556	0.737287522	0.948670546	1.60545231	1.635834633	1.200155944	1.492088893	0.920850145	0.859434587	1.659204288	0.86334504	1.063215379	0.861014856	1.68792245	2.182397911	0.745232485	1.287961924	0.800100185	1.786059737	1.797418775	1.011075321	1.36588828	1.243972274	1.133640966	0.464886864	1.096767692	1.350439637	1.646043028	1.299375478	1.675694621	0.716914571	0.893175805	1.605841001	1.214638884	0.880435101	1.903952682	1.383201457	1.754212347	0.779845103	1.235183485	1.665481988	0.623319336	0.761369345	1.699216591	1.291954865	0.90968037	0.510141897	0.952717506	1.004758224	1.736652419	1.828628616	2.163865652	0.737270321	1.767540165	1.958865756	2.154898617	2.116729293	2.57139991	1.565563013
Taurodeoxycholate	1.454180142	1.435620278	0.232997317	0.841916011	0.638501641	2.783417469	0.291524502	0.793506571	6.229943556	1.447097732	0.400641878	0.410221528	0.619661851	0.387521242	0.288273892	0.77348601	0.196731587	0.281187684	0.273595326	0.138981366	1.201099152	3.202892333	0.275978816	0.410580964	0.193606337	2.519242393	1.296846118	5.246421633	0.826907472	1.837750287	1.212315557	0.469048485	1.132428474	0.803200894	0.270441772	2.005042792	0.044441692	0.406649185	0.829209248	0.691119179	0.29414035	1.071647167	0.375269922	0.601143352	7.059220556	1.360886359	0.76138067	0.180659569	1.957485932	0.126902733	0.715992705	0.701274956	0.074602495	1.025532632	0.76816798	0.055212921	0.882108358	0.317676702	0.161032551	0.412648294	0.47407779	0.239180375
Thymidine	1.040989137	1.138497741	0.672993968	1.18583052	1.028111738	0.864344521	0.815469844	1.056318861	1.288071304	1.571167584	1.132955466	0.482137676	2.056191254	2.092450805	1.556830065	0.543012441	1.224691091	1.584118418	1.146321875	1.22491539	2.240697598	0.900313907	0.853472451	1.124225531	1.13283831	1.224336841	1.472063332	0.741671161	1.587027955	1.741831918	0.798308235	1.265101164	1.128109561	1.297788837	0.844448424	0.843193226	0.750030827	1.094156393	1.541757802	1.119682516	0.643950497	1.730965638	1.067177478	1.172849386	0.898169924	0.529056305	1.46290751	0.76862096	1.080761206	1.107284762	0.713135799	1.043828206	1.221706214	0.710165546	1.110437643	0.921956707	1.15427153	0.909816385	0.872341818	1.174216921	1.226281016	1.210496971
Uracil	1.117232946	0.791953609	2.065211117	0.2631954	0.546007492	1.247462156	1.431378111	0.460766473		4.400072145	0.485015064	1.015663315	2.00486225		0.67340675	0.950170494	0.584964087	0.257585608	0.459083992		1.254535296	1.131795872	1.73176982	0.42285072	1.50083882	0.713933964		0.377239283		3.59860318	0.695013614	0.226548802	1.052890257		0.621063408	0.377490832	0.495838646	0.360141796		0.869948763	0.430416271	1.003877511	0.470597858	1.103127642	0.663020122	0.843816735	0.974387448	0.72951417			0.567502869		0.773369008	0.360219292	3.589355975	0.343355678	1.268398335	0.793880753	1.982790491	0.518874755	1.046414361	
Uridine 5'-diphosphate	1.784569937	0.466254216	0.27067335	1.165545928	0.723807297	0.573141966	0.769378331	2.786578562	1.279648091	0.80315057	4.252861791	0.792281398	0.380907567	1.93871908	1.374135132	0.28398894	1.578014581	0.690575402	2.03273857	1.367849392	1.754395482		0.558451002	0.406763049	0.585689977	0.779826135	1.62089565	1.446598984	1.733664807	1.297975057	0.623497638	1.269328263	0.700233124	2.488088681	0.835944134	2.241801096	0.683108378	1.055347439	0.619626089	2.022464329	0.594756043	1.099079589	1.81476732	1.463914214	2.352236377	0.837634005	0.93791309	0.928237388	1.620011414	1.802409329	0.626848934	1.479583641	3.069880185	6.921395856	5.873446415	1.834302671	2.644903247	1.540433553	1.478217835	2.911902336	2.103691414	3.5916449
Xanthosine		6.474736795	0.020825424	0.018533784		0.178721509	3.937932381	3.936689559	0.040912662	0.141486026	0.01582	0.023653495	0.040951695			0.024220834						6.749908229	0.05566701	0.032754614	4.645921435	0.20195288	4.100072288			0.129902788	0.017124137	0.018356768	0.035083535		0.03093505	0.026803141	0.046338842			0.066498056	0.024747274	0.030747434	16.7660668	0.042447032		15.66218778	0.027396723	0.091222559	0.015362043	0.619036417		0.026964539	0.066005136		0.079140744			0.014714834	0.074796955		0.050425468	
Xanthurenate	1.476159363	0.948063758	1.132081242	0.824395306	1.054858072	1.828315268	0.899264027	1.118777608	1.58354334	1.047620624	0.941060674	0.385422032	0.372179083	1.264888129	0.37154452	0.519516476	0.451855708	0.716540029	1.172537113	0.346686867	0.794358319	0.871309094	0.941550738	0.921893331	1.233854958	0.950184945	0.771832344	0.880523531	1.020905773	1.13596667	0.385162884	0.334555742	0.320845681	0.640592585	0.271532283	0.19949255	1.17432632	0.516354563	0.64695997	0.820666928	0.311992536	0.852996343	1.176976061	1.139354637	1.354721156	1.299434567	0.855695547	1.027368968	1.089824844	0.71909274	0.407673525			0.615447949	1.024580949	0.819998885	0.937981359	0.212556095	0.589492847	0.494173204	0.899426428	0.787164181
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-Ureidopropionate	C02642	HMDB0000026
Acetyl-CoA	C00024	HMDB0001206
Adenosine diphosphate	C00008	HMDB0001341
Adenosine triphosphate	C00002	HMDB0000538
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
Glyceraldehyde	C02154	HMDB0001051
Guanidoacetate	C00581	HMDB0000128
Homocysteate	C16511	HMDB0002205
Hydroxyisocaproate	-	HMDB0000746
Inosine	C00294	HMDB0000195
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
Thymidine	C00214	HMDB0000273
Uracil	C00106	HMDB0000300
Uridine 5'-diphosphate	C00015	HMDB0000295
Xanthosine	C01762	HMDB0000299
Xanthurenate	C02470	HMDB0000881
METABOLITES_END
#END