#METABOLOMICS WORKBENCH METADATA_TEMPLATE.xlsm DATATRACK_ID:245 STUDY_ID:ST000166 ANALYSIS_ID:AN000259
VERSION                          	1
CREATED_ON                       	02-08-2024
#PROJECT
PR:PROJECT_TITLE                 	Cardiac Resynchronization Therapy Induces Adaptive Metabolic Transitions in the
PR:PROJECT_TITLE                 	Metabolomic Profile of Heart Failure
PR:PROJECT_SUMMARY               	Background: Heart failure (HF) is associated with ventricular dyssynchrony and
PR:PROJECT_SUMMARY               	energetic inefficiency, which can be alleviated by cardiac resynchronization
PR:PROJECT_SUMMARY               	therapy (CRT). The aim of this study was to determine the metabolomic signature
PR:PROJECT_SUMMARY               	in HF and its prognostic value for the response to CRT. Methods: This
PR:PROJECT_SUMMARY               	prospective study consisted of 24 patients undergoing CRT for advanced HF and 10
PR:PROJECT_SUMMARY               	control patients who underwent catheter ablation for supraventricular arrhythmia
PR:PROJECT_SUMMARY               	but not CRT. Blood samples were collected before and 3 months after CRT.
PR:PROJECT_SUMMARY               	Metabolomic profiling of plasma samples was performed using gas
PR:PROJECT_SUMMARY               	chromatography–mass spectrometry and nuclear magnetic resonance. Results: The
PR:PROJECT_SUMMARY               	plasma metabolomic profile was altered in the HF patients, with a distinct panel
PR:PROJECT_SUMMARY               	of metabolites, including Krebs cycle and lipid, amino acid, and nucleotide
PR:PROJECT_SUMMARY               	metabolism. CRT improved the metabolic profile. The succinate/glutamate ratio,
PR:PROJECT_SUMMARY               	an index of Krebs cycle activity, improved from 0.58?0.13 to 2.84?0.60 (P<.05).
PR:PROJECT_SUMMARY               	The glucose/palmitate ratio, an indicator of the balance between glycolytic and
PR:PROJECT_SUMMARY               	fatty acid metabolism, increased from 0.96?0.05 to 1.54?0.09 (P<.01). Compared
PR:PROJECT_SUMMARY               	with the nonresponders to CRT, the responders had a distinct baseline plasma
PR:PROJECT_SUMMARY               	metabolomic profile, including higher isoleucine, phenylalanine, leucine,
PR:PROJECT_SUMMARY               	glucose, and valine levels and lower glutamate levels at baseline (P<.05).
PR:PROJECT_SUMMARY               	Conclusion: CRT improves plasma metabolomic profile of HF patients indicating
PR:PROJECT_SUMMARY               	harmonization of myocardial energy substrate metabolism. CRT responders may have
PR:PROJECT_SUMMARY               	a favorable metabolic profile as a potential biomarker for predicting CRT
PR:PROJECT_SUMMARY               	outcome.
PR:INSTITUTE                     	Mayo Clinic
PR:DEPARTMENT                    	Department of Medicine
PR:LAST_NAME                     	Cha
PR:FIRST_NAME                    	Yong-Mei
PR:EMAIL                         	ycha@mayo.edu
PR:DOI                           	http://dx.doi.org/10.21228/M8C01P
#STUDY
ST:STUDY_TITLE                   	Cardiac Resynchronization Therapy Induces Adaptive Metabolic Transitions in the
ST:STUDY_TITLE                   	Metabolomic Profile of Heart Failure
ST:STUDY_TYPE                    	intervention
ST:STUDY_SUMMARY                 	This prospective study consisted of 24 patients undergoing CRT for advanced HF
ST:STUDY_SUMMARY                 	and 10 control patients who underwent catheter ablation for supraventricular
ST:STUDY_SUMMARY                 	arrhythmia but not CRT. Blood samples were collected before and 3 months after
ST:STUDY_SUMMARY                 	CRT. Metabolomic profiling of plasma samples was performed using gas
ST:STUDY_SUMMARY                 	chromatography–mass spectrometry and nuclear magnetic resonance.
ST:INSTITUTE                     	Mayo Clinic
ST:DEPARTMENT                    	Department of Medicine
ST:LAST_NAME                     	Cha
ST:FIRST_NAME                    	Yong-Mei
ST:EMAIL                         	ycha@mayo.edu
ST:SUBMIT_DATE                   	2015-05-14
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	3M_2	Group:3M | State:Res	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=71; Diabetes (1)=0; HTN (1)=0; CAD (1)=1; Beta (1)=0; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=0; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_20	Group:3M | State:Res	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=76; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_23	Group:3M | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=44; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=1; Statin (1)=0; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_26	Group:3M | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=43; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=0; Statin (1)=0; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_28	Group:3M | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=69; Diabetes (1)=0; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_30	Group:3M | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=1; Age=74; Diabetes (1)=1; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_34	Group:3M | State:Res	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=76; Diabetes (1)=0; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_6	Group:3M | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=1; Age=80; Diabetes (1)=1; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_7	Group:3M | State:Res	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=52; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_9	Group:3M | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=58; Diabetes (1)=1; HTN (1)=1; CAD (1)=0; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_10	Group:3M | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=47; Diabetes (1)=0; HTN (1)=0; CAD (1)=1; Beta (1)=0; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_14	Group:3M | State:Unres	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=77; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_17	Group:3M | State:Unres	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=87; Diabetes (1)=0; HTN (1)=0; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=1; Statin (1)=0; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_24	Group:3M | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=47; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=1; Statin (1)=0; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_27	Group:3M | State:Unres	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=61; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_33	Group:3M | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=76; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=0; Ace (1)=0; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_4	Group:3M | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=82; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_5	Group:3M | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=42; Diabetes (1)=1; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=0; Ace (1)=0; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	3M_8	Group:3M | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=63; Diabetes (1)=1; HTN (1)=0; CAD (1)=1; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=NA; EF < 25=1=NA
SUBJECT_SAMPLE_FACTORS           	-	11_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=66; Diabetes (1)=0; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=65; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	12_1	Group:Control | State:Control	Obesity (BMI>30=1)=-; Ischemia (1)=0; Age=62; Diabetes (1)=0; HTN (1)=-; CAD (1)=-; Beta (1)=-; Digoxin (1)=-; warfarin (1)=-; ASA (1)=-; Ace (1)=-; Statin (1)=-; EF%=-; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	13_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=65; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=0; Ace (1)=0; Statin (1)=0; EF%=65; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	15_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=71; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=0; Ace (1)=0; Statin (1)=0; EF%=64; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	16_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=37; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=0; Statin (1)=0; EF%=63; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	18_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=83; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=65; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	19_1	Group:Control | State:Control	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=69; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=66; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	21_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=51; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=59; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	22_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=72; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=55; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	29_1	Group:Control | State:Control	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=72; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=63; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	2_1	Group:HF | State:Res	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=71; Diabetes (1)=0; HTN (1)=0; CAD (1)=1; Beta (1)=0; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=0; EF%=18; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	23_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=44; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=1; Statin (1)=0; EF%=12; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	25_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=1; Age=67; Diabetes (1)=1; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=20; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	26_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=43; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=0; Statin (1)=0; EF%=14; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	28_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=69; Diabetes (1)=0; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=21; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	30_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=1; Age=74; Diabetes (1)=1; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=20; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	3_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=39; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=21; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	34_1	Group:HF | State:Res	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=76; Diabetes (1)=0; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=18; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	6_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=1; Age=80; Diabetes (1)=1; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=15; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	7_1	Group:HF | State:Res	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=52; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=21; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	9_1	Group:HF | State:Res	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=58; Diabetes (1)=1; HTN (1)=1; CAD (1)=0; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=33; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	20_1	Group:HF | State:uc	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=76; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=45; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	32_1	Group:HF | State:uc	Obesity (BMI>30=1)=1; Ischemia (1)=1; Age=56; Diabetes (1)=1; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=25; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	10_1	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=47; Diabetes (1)=0; HTN (1)=0; CAD (1)=1; Beta (1)=0; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=30; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	1_1	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=1; Age=76; Diabetes (1)=1; HTN (1)=1; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=15; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	14_1	Group:HF | State:Unres	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=77; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=0; Statin (1)=0; EF%=23; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	17_1	Group:HF | State:Unres	Obesity (BMI>30=1)=0; Ischemia (1)=1; Age=87; Diabetes (1)=0; HTN (1)=0; CAD (1)=1; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=1; Statin (1)=0; EF%=25; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	24_1	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=47; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=0; ASA (1)=0; Ace (1)=1; Statin (1)=0; EF%=43; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	27_1	Group:HF | State:Unres	Obesity (BMI>30=1)=0; Ischemia (1)=0; Age=61; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=0; Digoxin (1)=0; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=21; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	33_1	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=76; Diabetes (1)=0; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=0; Ace (1)=0; Statin (1)=1; EF%=30; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	4_1	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=82; Diabetes (1)=0; HTN (1)=1; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=1; Ace (1)=0; Statin (1)=1; EF%=20; EF < 25=1=1
SUBJECT_SAMPLE_FACTORS           	-	5_1	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=42; Diabetes (1)=1; HTN (1)=0; CAD (1)=0; Beta (1)=1; Digoxin (1)=0; warfarin (1)=1; ASA (1)=0; Ace (1)=0; Statin (1)=1; EF%=26; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	8_1	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=63; Diabetes (1)=1; HTN (1)=0; CAD (1)=1; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=25; EF < 25=1=0
SUBJECT_SAMPLE_FACTORS           	-	8_1A	Group:HF | State:Unres	Obesity (BMI>30=1)=1; Ischemia (1)=0; Age=63; Diabetes (1)=1; HTN (1)=0; CAD (1)=1; Beta (1)=1; Digoxin (1)=1; warfarin (1)=0; ASA (1)=1; Ace (1)=1; Statin (1)=1; EF%=25; EF < 25=1=0
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood samples were taken from a peripheral vein. These blood samples (5 mL) were
CO:COLLECTION_SUMMARY            	collected into EDTA tubes containing 100 ?L of injected stop solution
CO:COLLECTION_SUMMARY            	(dipyrimidole,10 ?M; EHNA, 5 ?M; iodotubercidin, 2 ?M; AOPCP, 50 ?M, in 0.9%
CO:COLLECTION_SUMMARY            	NaCl) to reduce blood nucleotide metabolism; stored on ice; and then centrifuged
CO:COLLECTION_SUMMARY            	at 3,200 rpm for 10 minutes at 4°C. Plasma aliquots were stored at ?80°C until
CO:COLLECTION_SUMMARY            	analyses.
CO:SAMPLE_TYPE                   	Blood
#TREATMENT
TR:TREATMENT_SUMMARY             	Heart failure|3-month follow up after cardiac resynchronization therapy
TR:TREATMENT_SUMMARY             	(CRT)|Controls
TR:TREATMENT_PROTOCOL_COMMENTS   	All HF patients underwent a baseline evaluation before CRT, including assessment
TR:TREATMENT_PROTOCOL_COMMENTS   	of New York Heart Association (NYHA) functional class, concomitant
TR:TREATMENT_PROTOCOL_COMMENTS   	cardiovascular conditions (e.g., hypertension, coronary artery disease, and
TR:TREATMENT_PROTOCOL_COMMENTS   	diabetes mellitus), electrocardiographic QRS duration and morphologic
TR:TREATMENT_PROTOCOL_COMMENTS   	characteristics, and transthoracic echocardiography. Echocardiographic
TR:TREATMENT_PROTOCOL_COMMENTS   	parameters included LV end-systolic and diastolic dimensions, LVEF, and
TR:TREATMENT_PROTOCOL_COMMENTS   	pulmonary artery systolic pressure. Medication use was recorded and confirmed
TR:TREATMENT_PROTOCOL_COMMENTS   	that patients were taking optimal medication dose for HF. Patients continued on
TR:TREATMENT_PROTOCOL_COMMENTS   	stable medication dosage during the study.|The HF patients returned for a
TR:TREATMENT_PROTOCOL_COMMENTS   	clinical follow-up 3 months after CRT. The NYHA functional class was reassessed,
TR:TREATMENT_PROTOCOL_COMMENTS   	and echocardiography was repeated.|Ten age-matched control patients underwent
TR:TREATMENT_PROTOCOL_COMMENTS   	catheter ablation for supraventricular arrhythmia with a normal left ventricular
TR:TREATMENT_PROTOCOL_COMMENTS   	ejection fraction (LVEF) of greater than 55%.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For gas chromatography–mass spectrometry (GC-MS), plasma (100 ?L) was extracted
SP:SAMPLEPREP_SUMMARY            	using a 900-?L methanol:water (8:1, v/v) mixture containing 5 ?g internal
SP:SAMPLEPREP_SUMMARY            	standard, myristic-d27 acid, at ambient temperature 33. Supernatant (900 ?L) was
SP:SAMPLEPREP_SUMMARY            	transferred and completely dried in a vacuum concentrator. Subsequently, the
SP:SAMPLEPREP_SUMMARY            	tubes were methoximated and derivatized and then analyzed using an Agilent 6890
SP:SAMPLEPREP_SUMMARY            	GC oven with Agilent 5973 MS 34.<br>Sample Treatment and Instrumental Conditions
SP:SAMPLEPREP_SUMMARY            	for 1H NMR Metabolomic Analysis<br> For nuclear magnetic resonance (NMR)
SP:SAMPLEPREP_SUMMARY            	imaging, plasma (60 ?L) was diluted 140 ?L with 0.2M phosphate buffer (pH
SP:SAMPLEPREP_SUMMARY            	7.4):D2O containing a mixture of 16 mM formate and 4 mM TSP (1:1, v/v). After
SP:SAMPLEPREP_SUMMARY            	filtering (0.22 ?m), the samples were transferred into a 3-mm-diameter NMR tube.
SP:SAMPLEPREP_SUMMARY            	High-resolution 1H NMR spectra were acquired at 600 MHz on a Bruker Avance III
SP:SAMPLEPREP_SUMMARY            	600 spectrometer. Spectra peaks were identified according to Chenomx NMR Suite
SP:SAMPLEPREP_SUMMARY            	6.1 software and data in the literature 35, 36.<br>
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Methods-For-Upload.docx
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	For gas chromatographymass spectrometry (GC-MS), plasma (100 ?L) was extracted
CH:CHROMATOGRAPHY_SUMMARY        	using a 900-?L methanol:water (8:1, v/v) mixture containing 5 ?g internal
CH:CHROMATOGRAPHY_SUMMARY        	standard, myristic-d27 acid, at ambient temperature 33. Supernatant (900 ?L) was
CH:CHROMATOGRAPHY_SUMMARY        	transferred and completely dried in a vacuum concentrator. Subsequently, the
CH:CHROMATOGRAPHY_SUMMARY        	tubes were methoximated and derivatized and then analyzed using an Agilent 6890
CH:CHROMATOGRAPHY_SUMMARY        	GC oven with Agilent 5973 MS 34.<br>Sample Treatment and Instrumental Conditions
CH:CHROMATOGRAPHY_SUMMARY        	for 1H NMR Metabolomic Analysis<br> For nuclear magnetic resonance (NMR)
CH:CHROMATOGRAPHY_SUMMARY        	imaging, plasma (60 ?L) was diluted 140 ?L with 0.2M phosphate buffer (pH
CH:CHROMATOGRAPHY_SUMMARY        	7.4):D2O containing a mixture of 16 mM formate and 4 mM TSP (1:1, v/v). After
CH:CHROMATOGRAPHY_SUMMARY        	filtering (0.22 ?m), the samples were transferred into a 3-mm-diameter NMR tube.
CH:CHROMATOGRAPHY_SUMMARY        	High-resolution 1H NMR spectra were acquired at 600 MHz on a Bruker Avance III
CH:CHROMATOGRAPHY_SUMMARY        	600 spectrometer. Spectra peaks were identified according to Chenomx NMR Suite
CH:CHROMATOGRAPHY_SUMMARY        	6.1 software and data in the literature 35, 36.<br>
CH:INSTRUMENT_NAME               	Agilent 6890 GC
CH:CHROMATOGRAPHY_TYPE           	GC
#ANALYSIS
AN:LABORATORY_NAME               	Mayo Clinic Metabolomics Core
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_COMMENTS             	GC-MS
#MS
MS:INSTRUMENT_NAME               	Agilent 5973
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	3M_2	3M_20	3M_23	3M_26	3M_28	3M_30	3M_34	3M_6	3M_7	3M_9	3M_10	3M_14	3M_17	3M_24	3M_27	3M_33	3M_4	3M_5	3M_8	11_1	12_1	13_1	15_1	16_1	18_1	19_1	21_1	22_1	29_1	2_1	23_1	25_1	26_1	28_1	30_1	3_1	34_1	6_1	7_1	9_1	20_1	32_1	10_1	1_1	14_1	17_1	24_1	27_1	33_1	4_1	5_1	8_1	8_1A
Factors	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Res	Group:3M | State:Unres	Group:3M | State:Unres	Group:3M | State:Unres	Group:3M | State:Unres	Group:3M | State:Unres	Group:3M | State:Unres	Group:3M | State:Unres	Group:3M | State:Unres	Group:3M | State:Unres	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:Control | State:Control	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:Res	Group:HF | State:uc	Group:HF | State:uc	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	Group:HF | State:Unres	
2-HB (2-hydroxybutyric acid)	0.3766	0.5248	0.4917	0.3380	0.5304	0.3847	0.2351	0.4828	1.9819	2.1263	0.6662	0.3271	0.2094	0.6143	0.2937	0.4733	0.3986	0.4174	0.4664	1.3473	4.3238	1.0380	2.1264	0.3890	0.6249	1.3016	0.8563	1.0852	1.2712	0.9965	0.6015	1.2090	0.8416	2.9405	1.1482	1.2937	1.5876	1.1172	1.0244	1.2320	0.9391	0.2692	0.7743	0.9992	0.8224	1.1560	1.1581	0.8696	0.8827	1.0049	0.7959	1.7203	1.9136
2-hydroxypyridine	0.7190	1.1716	1.0718	1.2630	1.2288	2.4652	1.6602	1.0393	1.2006	0.9472	0.8550	1.0150	0.7939	1.5166	1.5677	2.1665	0.7777	0.9877	0.9884	0.6046	0.3361	0.8921	0.6067	1.3441	0.7394	0.6493	1.3447	0.8134	0.9194	1.0016	1.1908	0.2197	0.4290	0.6425	0.8507	0.4554	0.7021	0.7554	0.4965	0.8166	1.0392	1.0686	0.5121	0.7768	1.2072	0.9558	1.5494	0.8529	1.7241	0.6194	1.1924	1.1817	1.0752
3-AIB (a-amino[1-(14)C]isobutyric acid)	1.4075	0.4856	0.6095	1.5564	1.2780	1.4054	0.4379	0.7342	1.7727	1.6023	2.5394	0.9647	0.7443	0.8738	1.3842	1.2538	1.3107	1.5651	1.9159	0.3392	1.5518	0.9825	1.1494	0.8827	0.6962	1.1169	0.3179	0.4473	0.3661	0.4166	0.3553	0.5767	0.4247	1.0360	0.9144	1.1068	1.1609	0.5583	0.6242	1.3882	0.4278	0.6885	1.7649	0.6789	0.8538	1.3679	1.1672	1.1139	1.1485	1.5097	1.1241	0.4223	0.4790
3-HB (3-hydroxybutyric acid)	1.1499	0.5836	0.6087	1.4039	1.1441	1.2484	0.6594	0.9124	1.6621	1.4655	2.3938	0.8728	0.7198	0.8805	1.2656	1.0761	1.1477	1.3467	1.6905	0.5479	1.3454	0.8977	1.1421	0.9093	0.7306	1.1372	0.4517	0.6879	0.6738	0.6675	0.5492	0.7331	0.6643	1.0847	0.9610	1.0051	1.1681	0.5915	0.7876	1.2749	0.6313	0.7178	1.6998	0.6343	0.8291	1.2935	1.0230	1.0511	1.0541	1.4056	1.1647	0.6659	0.5875
Acetate	1.9563	0.4411	0.2794	2.1482	1.6576	1.8673	0.2817	0.5428	1.9509	1.6945	2.9076	0.4451	0.6186	0.3900	1.7503	1.8677	1.6966	2.3235	2.2607	0.1532	1.4426	1.3412	1.5850	0.3944	0.3559	0.4474	0.1956	0.9591	0.2670	0.4747	0.2968	0.5582	0.3694	0.5064	1.4149	0.4506	1.5110	0.5044	0.5056	0.4764	1.3682	0.1722	2.3560	0.2017	0.3443	0.7587	1.3599	1.5737	0.4662	1.9040	0.4928	0.3149	0.3978
Acetoacetate	1.6393	0.5711	0.3178	1.8255	1.3536	1.4262	0.5277	0.8010	1.6949	1.3185	2.2888	0.4472	0.5524	0.8587	1.3361	1.4649	1.3653	1.8124	1.8126	0.2314	1.3225	1.0025	1.3633	0.9308	0.5153	0.4531	0.5023	1.0154	0.6320	1.0134	0.6472	0.8671	0.6425	1.0039	1.5595	0.7405	1.3961	0.8289	0.9295	0.4044	1.4201	0.2776	2.1087	0.3080	0.3586	0.7365	1.2339	1.3467	0.4978	1.6211	0.5029	0.5410	0.6318
Acetone	1.1866	0.5184	0.4538	1.6081	1.3804	1.2966	0.4348	0.8365	2.1310	1.2258	2.0608	0.7253	0.4383	1.3976	0.9638	1.1806	1.0930	1.0880	1.8374	0.2387	2.6841	0.6085	0.9903	0.7704	0.2886	0.4913	1.0043	0.4862	0.4282	0.5578	1.0630	0.6078	0.5948	0.9519	1.2850	1.4116	0.8647	0.5548	0.8521	0.5949	1.1152	0.2480	2.1724	0.8976	0.5288	0.8919	1.9185	0.9613	0.6424	1.1468	0.6442	1.2042	1.4426
Acetylsalicylic acid	7.9157	0.3946	0.0563	0.0563	0.0563	1.4313	1.9134	0.5581	0.0563	0.0563	2.9238	3.3865	0.0563	0.0563	2.0631	0.0563	0.3586	0.0563	0.4297	0.0563	0.0563	0.0563	0.0563	0.0563	0.0563	0.0563	0.0563	0.0563	0.7502	2.6737	0.0563	1.4037	0.0563	0.8862	0.0563	0.4688	0.6254	0.0563	10.2738	0.0563	0.0563	0.0563	0.3707	0.0563	1.5006	0.0563	0.0563	8.7164	0.0563	0.1470	0.0563	1.0659	1.0548
Alanine	1.6791	0.3373	0.6374	1.9654	1.4901	1.7309	0.2660	0.3733	1.7514	1.6697	2.7113	0.8329	0.3559	1.0106	1.4326	1.5630	1.4001	1.8175	1.9996	0.2021	1.4119	1.3177	1.5168	1.5217	0.7734	0.7348	0.5651	0.8620	0.2672	0.3200	0.4589	0.2098	0.2700	0.7188	1.3340	0.9853	1.2298	0.2788	0.4079	0.7280	1.2092	0.5452	2.1567	0.6237	0.6312	0.8254	1.2500	1.3924	0.7626	1.5705	0.2426	0.1740	0.4784
Allo-inositol	2.8699	0.6397	1.0588	0.5691	1.0544	2.1045	0.5842	0.9738	0.7471	1.0487	1.0823	1.1200	3.8480	0.7202	0.7409	0.6634	2.6340	1.3300	0.7228	0.1765	0.9847	0.2251	0.2307	0.4131	0.7462	0.6850	0.2879	0.6577	0.7399	2.4510	0.3752	0.8336	0.3628	0.4490	1.2002	0.1952	0.7240	0.6295	0.2630	1.1588	0.5933	0.4848	0.3534	1.2049	1.1390	2.4804	0.3164	0.2203	0.7542	3.7803	2.4582	0.4538	0.4600
Arabitol	2.1645	0.6355	0.8831	0.6685	0.7230	1.7177	0.3116	0.7334	0.5414	0.8016	1.4279	1.7013	4.6295	0.3861	0.5460	0.6502	3.2225	1.8213	0.7136	0.6103	0.3671	0.6404	0.0607	0.2240	1.0880	0.4518	0.1876	0.7391	0.9270	3.4015	1.0263	1.2001	0.3983	0.6794	0.9883	0.3538	0.3984	0.9206	0.5618	0.5618	0.2284	0.4351	0.9341	1.0536	0.7997	1.8379	0.4789	0.3996	0.6490	3.1009	2.0259	0.4237	0.5682
Benzoic acid	0.0723	0.3824	0.7236	0.6049	0.7401	0.6249	0.9155	0.5734	0.8493	1.0517	0.3711	0.7868	0.0723	0.2500	0.7217	0.2831	0.0723	0.0723	0.5960	0.5235	0.3669	1.1958	0.6271	1.8138	2.5097	5.2777	0.5908	1.2986	0.7096	0.0723	2.7820	1.2902	0.8593	1.7506	1.0975	0.4589	0.4151	0.6821	0.7631	1.1723	0.0723	0.7748	1.3887	0.1682	1.0964	0.5413	1.0306	1.1560	0.7201	0.0723	8.3276	0.7992	0.8315
Beta- alanine	1.3355	0.9723	1.6175	1.7313	1.2039	2.0666	1.0164	1.0173	0.2962	1.5175	0.9605	1.3696	1.2830	0.4401	1.4681	0.6448	1.0151	0.7523	0.8518	1.6547	0.5513	1.5143	0.9154	0.9537	1.1840	0.5222	0.9059	0.4573	0.8029	0.3721	1.8453	0.4391	0.6408	0.7251	0.7172	1.1356	0.5328	0.7118	0.5595	0.7918	1.2711	1.2110	0.8443	0.7668	1.4055	0.9702	0.9527	0.6680	1.2109	0.7289	1.4265	1.1435	0.9083
Cholesterol	0.8131	0.8360	1.4538	1.0045	1.2966	0.8862	0.5743	0.9590	0.9870	1.7598	0.8752	1.4124	0.6484	1.0680	1.3453	0.7723	1.3169	0.7660	1.1356	1.2996	1.4832	1.4936	0.7766	1.9901	0.7771	1.0591	0.8875	1.1723	0.5720	0.6836	1.0952	0.6949	0.9946	0.9935	0.8382	1.1062	0.5687	0.7612	0.9509	1.2088	0.6617	1.1017	0.9478	0.5633	1.5684	0.6196	1.0972	1.2122	0.7391	0.8822	0.6423	0.8239	0.8232
Citrate	1.9075	0.5469	0.4043	1.9641	1.4019	1.8349	0.3130	1.1742	1.7993	1.3684	2.8028	0.8119	1.4834	0.3806	1.5207	1.5399	1.5158	2.3296	2.2747	0.1129	1.1430	0.9526	1.0716	0.0155	0.8250	0.8511	0.2822	0.2755	0.3331	0.6865	0.0155	0.7664	0.6368	0.8283	0.9063	0.4637	1.3637	0.8200	0.7106	1.3650	0.4989	0.0155	1.8034	0.1968	0.2586	1.6840	0.9597	1.0264	1.0338	1.5886	1.2550	0.4174	0.4628
Creatine	1.6491	0.8082	0.5693	1.5076	1.1146	1.2886	0.7890	1.2045	1.3412	1.2957	2.0558	0.7411	1.0732	0.8719	1.0384	1.3236	1.3569	1.8494	1.6279	0.3663	1.0048	0.8746	1.0654	0.9539	0.7389	0.6236	0.5521	0.7252	0.6432	0.9171	0.7523	0.9376	0.8474	0.7539	0.9491	0.7571	1.1050	1.0794	0.9348	0.6841	1.3206	0.4078	1.6109	0.5897	0.5953	1.1316	0.8636	1.0453	0.8951	1.4659	0.9671	0.6016	0.7338
Creatinine	1.6439	0.7512	0.4320	1.6755	1.2650	1.5069	0.6586	1.2050	1.5942	1.3121	2.4017	0.6167	0.8397	0.7849	1.1533	1.5307	1.4335	2.0574	1.9026	0.2001	0.9774	0.8724	1.0820	0.7835	0.7091	0.5806	0.4855	0.6696	0.5378	0.7762	0.5533	0.8356	0.7856	0.7742	1.0184	0.7294	1.2831	1.0062	0.9235	0.7214	1.4571	0.2123	1.7516	0.3793	0.4012	1.0625	0.9151	1.1935	1.0185	1.4963	0.8388	0.5535	0.6505
Creatinine g	2.0583	0.5604	0.9699	0.7701	0.5757	0.6539	0.7301	0.6523	0.4459	1.7433	0.9300	1.1758	2.4685	0.8634	0.7314	0.1484	2.2421	1.8819	0.5799	0.6194	1.1592	0.9922	0.6675	0.4147	0.6484	0.1484	0.1484	0.4601	0.5412	3.5191	1.4891	1.7289	0.7173	0.9272	0.1484	1.3993	0.5001	0.6143	0.8511	0.3944	1.0364	0.4970	1.8403	1.4621	1.0078	2.5799	0.5892	0.5937	0.4826	2.3651	1.5503	0.5771	0.1484
Cysteine	1.5021	0.9242	0.9816	1.2223	1.5239	0.9478	0.3603	0.9610	0.7400	1.1272	0.8272	1.3893	1.2049	0.8328	1.4862	0.6192	1.3942	1.0972	1.2201	2.2945	0.6684	1.8830	0.8896	1.6649	1.4518	0.6330	0.7226	1.6361	0.7663	0.4384	0.4814	1.2503	0.6046	0.8903	1.4788	0.7239	0.7616	0.3383	0.3220	0.6864	0.9701	0.4542	1.3152	0.5472	0.9928	0.9084	0.4382	0.6197	0.4820	1.4191	1.2754	1.6586	0.9714
Fumaric acid	1.8194	0.9211	1.0535	0.4130	0.7664	0.6588	0.9730	0.7058	0.8957	1.5145	1.2229	1.1352	3.4559	0.8227	0.6764	1.0230	1.8227	2.2622	0.6495	0.7443	0.4767	0.8038	0.2447	0.2483	1.3466	0.4216	0.5986	0.1115	0.9847	2.3376	1.1399	0.7843	0.2701	0.8739	1.0238	0.3896	0.5402	0.6897	0.4114	1.1209	0.3357	0.4905	0.9807	0.7328	1.0467	1.6566	0.5694	0.4642	0.6712	4.2482	2.2423	0.6440	0.5636
Galactinol	4.7718	0.6282	0.6149	0.1973	1.0889	7.6186	4.4077	0.9475	3.2182	0.4577	0.6462	0.9238	0.5954	1.3176	0.9128	0.9354	1.0331	1.6857	4.7418	1.3305	0.9430	0.4429	0.0745	0.7846	0.1622	0.2403	0.3135	0.3321	0.4891	0.6227	0.3915	0.1671	0.3850	0.2326	0.3106	1.6799	0.4894	0.4798	0.4899	0.1042	0.3803	0.7989	0.1747	0.1503	0.2687	0.2112	1.1783	0.7396	0.8823	0.5688	0.1698	0.1351	0.1341
Galacturonic acid	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	0.1822	1.3689	0.1822	1.4083	1.0118	0.1822	0.1822	0.3643	5.8777	0.1822	2.0100	1.4089	2.6217	3.1553	1.4198	0.1822	0.1822	0.1822	0.1822	0.8118	0.1822	0.1822	3.2658	0.1822	5.2975	0.1822	1.5508	0.1822	7.6533	7.0343	0.1822	0.1822
Gluconic acid	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.7253	2.0219	1.0046	0.2074	0.2074	2.6183	2.9679	0.2074	2.0601	2.8911	0.2074	4.5545	0.4147	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	0.2074	2.5417	0.2074	3.2800	0.2074	0.2074	0.2074	6.2837	5.9095	5.8453	2.0018
Glucose_A	0.6783	0.8600	0.7466	1.0853	0.8823	1.4927	0.8154	1.1792	1.2015	1.6909	3.1795	0.6720	0.9138	0.8666	0.9038	0.8648	0.6865	1.1668	1.2377	0.7670	1.8852	0.9019	0.9764	1.2524	0.8721	0.7542	0.6612	0.8320	0.7556	0.6061	0.8506	1.0062	0.9473	0.9088	1.1321	0.9188	0.8212	0.5340	1.1253	1.0100	1.0681	0.8127	1.4027	1.1684	0.8521	0.9544	0.7814	0.5070	0.7969	0.9977	0.9818	0.8214	1.2129
Glucose_beta	0.8207	1.2694	0.5227	1.2942	0.6116	1.4715	0.9641	1.3246	0.0298	1.6184	3.1169	0.4063	2.0464	0.7224	0.6391	1.0585	0.4518	1.3952	0.7853	1.2783	2.3680	1.2346	0.5513	0.9632	0.5867	0.9303	0.3791	0.6101	0.6868	0.4121	1.0196	1.3014	0.8948	0.9373	0.7070	1.0214	0.4236	0.3959	1.5028	2.3731	0.9085	0.4938	0.8971	0.9864	1.4019	1.3733	0.6349	0.7655	0.8143	0.5871	0.9880	0.4997	1.5234
Glutamic acid	0.0604	0.3873	1.0680	0.3343	1.1079	0.5296	0.2759	0.4068	1.1353	0.7805	0.3706	0.3523	0.4030	0.9002	0.4455	0.6770	0.0604	1.6416	0.7340	0.6857	0.7129	0.6427	0.1219	0.1502	0.4934	0.1949	0.4779	0.2190	0.6417	2.4437	0.7621	2.5022	2.4258	1.7543	1.9437	1.9821	1.5142	0.5522	2.2325	1.0004	0.9763	0.4441	1.2905	1.4190	1.4579	0.9166	1.1607	2.0240	0.9321	0.7399	2.6244	2.1316	1.7588
Glutamic acid (dehydrated)	1.1062	0.9990	0.7891	0.7707	1.4059	1.3728	0.9478	1.0249	0.7870	0.9518	0.7909	0.9689	1.0837	0.8992	1.5492	1.1983	1.0169	0.9246	0.6315	1.3808	1.1520	1.3143	0.7844	1.0548	0.9340	1.0017	1.1281	1.4282	0.8290	0.8501	0.7375	1.0421	0.8975	0.6032	0.9342	0.9887	1.0832	1.0790	1.0066	0.7990	1.0086	0.7830	0.7769	1.1005	0.9775	0.8625	0.7721	0.9427	0.7275	0.9231	1.4351	1.2293	1.2142
Glutamine	1.8064	0.5976	0.3301	1.9407	1.4915	1.6602	0.5209	0.8310	1.6888	1.4445	2.5087	0.4548	0.5064	0.6945	1.5446	1.6572	1.5206	2.0249	2.0142	0.2912	1.2320	1.2276	1.5739	1.1023	0.5541	0.4534	0.4485	1.0469	0.4123	0.5601	0.5791	0.5437	0.5719	0.5127	1.4570	0.6358	1.3327	0.6544	0.7510	0.2754	1.5584	0.2627	2.2697	0.3105	0.2790	0.6003	1.2220	1.5487	0.4078	1.7103	0.3527	0.4685	0.5560
Glyceric acid	1.2961	1.4651	0.5065	0.7711	0.8790	1.4459	1.4577	2.0993	1.4141	0.6606	0.5204	0.7251	1.1093	0.2861	0.7402	1.6401	1.1967	0.5074	0.3028	1.3210	0.3539	0.4834	0.7877	0.5987	0.7517	0.3511	0.3481	0.8322	0.3938	4.7094	1.2660	1.0805	1.1667	0.7884	1.3148	1.4276	1.8478	1.5023	1.2584	0.7487	1.9440	0.1154	0.5960	1.7006	0.4818	1.1315	0.4493	1.3452	0.5653	1.0108	1.2264	0.0260	0.0521
Glycerol	0.0829	0.5110	0.9002	0.3566	0.7526	1.7972	0.4810	0.8104	0.2205	0.6960	0.1517	0.4471	0.3370	0.3488	1.3084	0.8325	0.8139	0.7034	0.4904	2.8588	1.0105	1.5446	0.4222	4.2261	1.1399	2.9978	0.6975	3.2077	1.1111	0.9171	0.3751	0.7492	0.6637	1.3241	1.4876	0.6455	0.8362	1.0289	0.5550	0.7005	0.8857	0.3707	0.5973	0.5087	0.4535	0.9639	1.0555	3.7707	1.2500	0.8514	0.4892	0.5420	0.7207
Glycerol -1-P	0.9789	0.9974	1.9398	1.3095	1.5533	1.1439	0.8742	0.8308	1.1992	2.2529	1.6109	2.0723	0.7378	1.2187	1.5590	0.8958	1.3960	0.1583	1.3220	1.4249	0.8920	0.8148	0.4807	3.5663	0.4634	0.4368	0.7637	0.8106	0.4051	0.6271	1.2508	0.6731	0.5268	0.8155	0.6088	0.7615	0.4613	0.5524	1.4791	0.8036	0.4699	0.9852	1.1401	0.6045	1.4520	0.8923	1.1260	0.5740	0.7576	0.7528	0.4342	0.1583	0.9841
Glycine	1.2364	1.0904	0.8847	0.6583	1.0232	1.7907	0.9131	0.8540	0.5285	0.8454	0.9594	1.0553	0.9053	0.7804	1.3292	0.9369	0.8632	2.9040	0.8101	0.6987	0.9991	3.0538	0.5722	1.6431	1.2355	1.3117	0.9061	0.9817	1.4790	1.0741	0.7887	0.6265	0.5515	0.6101	1.3239	0.8794	0.9031	0.4684	0.5579	1.0091	0.8882	0.6154	0.8637	1.1895	0.9083	0.6564	0.6137	1.2384	0.6314	0.6529	1.2432	0.6995	0.7575
Glycolic acid	0.9225	1.2295	1.2257	0.9129	1.1765	1.3054	1.6320	1.2351	1.5038	0.9565	1.0446	0.7927	1.1639	1.2331	0.9175	1.7932	0.2673	1.5853	0.8413	1.0657	1.2133	1.0279	0.6359	0.6862	0.8986	1.0067	0.6137	1.1401	0.6457	1.0558	0.8604	0.8071	0.6562	0.5484	0.6698	1.4146	0.7235	0.9633	0.8048	1.5366	0.9113	0.3319	0.7826	1.3501	0.8444	0.7135	0.7477	0.8171	0.6800	0.8768	1.2113	1.3610	1.6593
Heptadecanoic acid	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	0.3544	2.2444	8.6085	1.5450	2.6620	0.3544	0.3544	1.1709	2.6842	0.3544	2.3608	1.0103	2.9535	1.6416	0.3544	0.3544	0.3544	0.3544	0.3544	2.5454	0.3544	0.3544	1.7071	0.3544	2.1599	0.3544	0.7557	0.3544	2.4146	1.5227	1.9005	0.7088
Iminodiacetic acid	0.8520	0.9034	1.0655	0.8128	1.1046	0.7708	0.9930	0.9210	1.0234	1.4681	0.9675	1.0439	1.1448	0.9168	1.4953	0.9875	0.8830	1.3813	0.8048	1.1242	0.8073	1.1921	0.7593	1.0403	0.9473	0.7700	0.8470	0.8701	1.0762	1.1984	0.8392	0.9559	1.0971	1.0385	0.9841	1.0819	1.3829	0.4201	0.9254	1.1869	1.1778	0.6895	1.0884	0.7469	1.0776	0.7929	0.7074	1.4133	0.9074	0.9858	1.1300	1.1762	1.0232
Isoleucine	1.3509	0.8433	0.6355	1.4711	1.1730	1.2929	0.7840	1.0137	1.4228	1.3101	1.9738	0.8946	0.8325	1.0819	1.2216	1.2043	1.1232	1.4123	1.5877	0.5870	1.1203	0.8854	1.1315	1.4554	0.7708	0.9524	0.5733	0.6925	0.5676	0.5747	0.7676	0.7635	0.6969	0.8740	1.0219	1.0532	0.9832	0.7614	0.8427	0.9751	0.9082	0.7463	1.6424	0.7288	0.8618	1.0691	1.0157	1.0772	0.9247	1.2920	0.8541	0.5772	0.6231
Isopropyl beta--thiogalactopyranoside	0.4321	0.8850	0.7766	0.6742	0.7383	1.2192	0.3857	0.7973	0.8222	2.8080	4.3321	0.6928	0.9988	0.6251	0.7454	0.7374	0.9589	1.1158	0.7825	0.5984	5.1951	0.6336	0.5201	0.7042	0.7597	0.5346	0.4534	1.0107	0.6119	0.6674	0.7322	0.9256	0.8189	0.9209	1.7724	0.7716	0.7395	0.8567	0.6127	0.7738	0.7338	0.7997	1.1457	1.8461	1.2994	0.8298	0.5247	0.8700	0.6920	0.8403	0.5818	0.8379	0.8581
Lactate	1.0074	0.4764	0.7291	1.4187	1.2448	1.2171	0.4920	0.9521	1.8328	1.4511	1.8947	0.8567	0.4414	1.6531	0.7993	0.9028	0.9393	0.8892	1.5199	0.5091	3.0532	0.6846	1.0457	1.4730	0.6564	0.6870	1.1599	0.5661	0.4353	0.4630	1.2025	0.4854	0.5955	0.8519	1.1802	1.4887	0.7522	0.3288	0.7089	0.7026	1.0438	0.5708	1.9330	1.0049	0.8347	0.6596	1.8343	0.9386	0.6921	1.0374	0.4573	0.9375	1.3081
Leucine	1.3266	0.7744	0.6335	1.4704	1.1698	1.2637	0.7385	0.9640	1.5460	1.3381	2.0855	0.8748	0.7493	1.1055	1.1858	1.2196	1.1158	1.4243	1.5884	0.5388	1.1875	0.8730	1.1867	1.4197	0.7630	0.9372	0.6045	0.6690	0.5492	0.5218	0.7654	0.7419	0.6476	0.8946	1.0373	1.1369	1.0067	0.7546	0.8261	0.9709	0.8826	0.7287	1.7066	0.7490	0.8557	1.0558	1.0596	1.0766	0.9497	1.2967	0.8343	0.5605	0.6376
Linoleic acid	0.2632	0.7446	0.4720	0.2988	0.4554	1.6923	0.3720	0.9752	0.5430	1.1139	0.4700	0.3943	0.2237	0.5444	0.6461	0.7663	0.9114	0.5258	0.4752	4.5367	0.9230	0.6078	0.6105	4.7184	0.8310	2.2739	0.7395	2.4414	0.8357	0.9538	0.5562	1.2738	0.7228	1.0350	2.3629	0.7732	0.6483	1.2430	0.8321	0.7143	1.0289	0.4192	0.8447	0.8125	0.6208	1.0881	1.2392	1.3143	0.8387	1.0201	0.5570	0.9155	0.7799
Lysine	2.3045	1.6761	1.2135	1.4088	1.0513	0.5552	0.4950	0.1324	2.3720	1.4294	0.1324	1.5937	0.6701	1.5445	0.1324	0.9863	0.1324	1.3689	1.3293	0.8901	0.9295	1.3257	0.8434	0.4465	1.1635	0.9059	0.9311	0.9406	0.9333	0.6355	1.3939	0.9665	0.1324	0.9542	0.7882	1.0749	1.4495	0.2676	1.4381	1.6534	0.1324	0.3551	1.3236	0.9961	1.3706	0.4794	1.0795	0.8896	0.7235	0.7348	0.1324	2.2422	1.9482
Malic acid	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	0.3388	3.1729	2.5667	0.3388	0.3388	0.3388	5.5066	0.3388	2.3531	0.3388	3.8166	1.9801	0.3388	0.3388	0.3388	0.3388	0.3388	3.9197	0.3388	0.3388	3.1872	0.3388	4.6749	0.3388	0.3388	0.3388	0.3388	4.6014	1.7226	1.6070
Malonate	1.1706	0.5331	0.5625	1.1483	0.8967	4.2198	0.6566	4.0668	1.1096	0.8968	1.8808	0.5169	0.5150	0.6831	0.7373	0.9363	0.9359	1.2323	1.1890	0.3690	0.5850	0.6027	0.9042	0.8837	0.8033	0.5474	0.5029	0.7294	0.5749	0.7383	0.6881	0.7106	0.7235	0.5842	1.8243	0.7108	0.8195	0.8779	3.4985	0.5466	1.1591	0.5340	1.4192	1.3297	0.5976	0.6378	0.6596	0.7697	0.6739	1.2162	0.7142	0.5041	0.6725
Mannitol	3.6008	1.4870	0.2702	0.2709	0.6005	2.6506	0.5026	1.1734	0.1581	0.2224	0.3411	0.3430	2.1418	0.0134	6.1296	0.2331	0.0134	0.2052	0.5619	0.0749	1.2174	0.1034	0.0134	0.0134	5.8777	1.1710	1.1416	1.6241	0.0134	3.0857	2.3968	0.4678	5.0486	0.3406	0.2753	0.3435	0.7264	0.2476	0.4124	0.3008	0.0134	0.1187	3.4310	1.3392	0.1488	1.4908	0.0134	0.1265	0.0573	0.0134	0.0134	0.2093	0.2102
Melezitose	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	2.4313	2.4591	4.1960	0.0961	0.0961	5.0483	6.5515	0.0961	3.4420	1.7007	0.8345	1.4763	0.7279	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	0.0961	2.9438	0.0961	3.2714	0.0961	0.0961	0.0961	9.8561	3.9722	0.4367	0.0961
Methylamine	3.0544	0.0069	0.0069	3.3130	2.2924	1.6633	0.0069	0.0069	1.7794	1.7204	3.1918	0.0069	0.2226	0.0069	2.2286	2.6362	1.9074	3.0564	2.6478	0.0069	1.8657	1.8501	2.2867	0.0069	0.0069	0.0069	0.0069	0.0138	0.0069	0.0405	0.0069	0.0069	0.0069	0.0069	1.7534	0.0069	1.4973	0.0069	0.0069	0.9302	0.8052	0.0069	3.6304	0.0069	0.0069	1.5173	1.7596	2.1591	0.0069	2.7274	0.2769	0.0069	0.0069
Methylguanidine	1.8942	0.0771	0.0025	2.7256	1.6468	1.2485	0.2145	0.0025	1.4020	1.2704	2.3488	0.0025	0.0025	0.6436	1.1872	2.1565	1.3596	2.1716	1.8745	0.0025	1.2225	1.7522	2.4486	3.1217	0.6508	0.0025	0.3899	2.4122	0.1707	0.0025	1.3370	0.0025	0.1805	0.0025	2.1416	0.6743	1.0617	0.2168	0.5543	0.0025	4.0713	0.0025	2.9373	0.0025	0.0025	0.0025	1.4619	2.0671	0.0025	1.8626	0.0025	0.0025	0.0025
Myristic acid	0.0722	0.5704	0.5005	0.1847	0.5325	0.5764	0.3467	0.6971	0.5284	0.7893	0.3015	0.2588	0.1444	0.4402	0.6574	0.8935	0.6751	0.6735	0.3019	2.8697	0.8149	0.8456	0.4622	2.0349	1.4060	2.0505	0.9187	3.7525	1.4051	2.0408	0.6974	0.8574	0.6470	1.9408	1.1856	1.0767	1.6342	1.5047	0.9079	0.6277	1.0881	0.3718	1.5008	0.6661	0.6898	1.6735	1.0537	1.7618	0.9114	0.8577	1.1737	1.1314	1.2959
Nicotinic acid	0.0347	1.0648	0.8657	0.9489	0.0347	0.0347	2.0998	0.0347	0.0347	0.0347	0.0347	0.7233	0.7696	1.3987	0.7692	2.4137	0.0347	0.0347	0.0347	1.2195	1.7495	1.3579	1.2615	1.3920	1.2262	0.7280	1.2108	2.8168	1.1855	1.2945	2.0114	0.5226	0.4998	0.7067	0.9799	0.8382	0.0347	1.4710	1.1793	1.5245	2.4334	1.1759	0.6041	1.3590	1.2874	1.7742	1.5072	1.0183	0.0695	1.0852	1.9554	1.0455	1.0732
N-methylhistidine	5.0316	0.7113	0.4574	1.3798	1.1745	1.0144	0.8295	1.5679	4.4031	0.9846	6.4377	0.9428	0.6209	1.0016	0.8897	0.9578	1.3166	2.2412	2.2259	0.3597	0.5745	0.5159	0.7268	0.6027	0.4175	0.4550	0.3406	0.3341	0.3262	0.3287	0.5159	0.4621	0.5464	0.3499	0.3945	0.7193	0.6556	0.9461	0.6528	0.4506	0.5991	0.7229	1.0432	0.4186	0.7139	0.4576	0.6192	0.3118	0.8514	0.8091	0.5080	0.5022	0.5797
Norleucine	0.6615	1.2051	0.9471	1.1129	1.8970	0.3561	0.6144	0.6108	2.1603	0.7802	1.2816	0.8244	0.8639	2.7003	1.2897	1.1818	1.0248	1.0448	0.7842	1.2160	1.1084	0.6571	1.2753	0.3164	0.6861	0.9056	1.1521	0.9796	0.7001	0.5169	0.5571	1.1746	0.7937	1.9622	0.8055	2.1934	1.4361	0.4409	0.7848	1.1522	0.5735	0.5502	1.2759	0.7936	0.8133	0.5473	0.9103	0.5073	0.7307	0.9041	1.3924	0.8014	1.0447
Norvaline	0.1471	0.5503	0.6738	1.0526	0.8699	0.8183	0.5485	0.4898	2.4702	1.5586	1.0515	1.0175	0.7122	1.4920	0.6041	1.0257	0.7549	1.1494	1.1738	1.2446	1.8736	0.7806	1.0378	0.3641	0.8613	1.1069	1.1296	1.2573	0.9751	0.4142	0.7005	1.0975	0.7457	1.2235	0.9773	1.9012	1.0881	0.8884	0.8568	1.4103	0.4742	0.4607	0.8413	1.0208	1.0397	0.7299	1.2556	0.6503	1.1619	1.2325	1.0077	1.4708	1.5602
Oleic acid	0.1300	0.6703	0.6943	0.1298	0.5876	0.6233	0.2900	1.1189	0.4817	0.7212	0.2032	0.2326	0.1069	0.3612	0.6713	0.6861	1.2978	0.3955	0.2443	3.0335	1.2153	0.4504	0.7077	2.0094	0.7720	2.2598	0.5058	2.7099	1.3073	1.6373	0.9486	1.4167	1.0180	2.2261	1.4700	0.7204	1.2367	1.9805	1.2415	0.6168	1.2299	0.3190	1.0963	0.8580	0.6292	1.1740	1.3564	1.8241	0.8059	1.5820	0.7390	1.1533	1.1030
Ornithine	0.1127	1.8392	1.0850	1.0378	1.0138	1.2426	1.0620	0.6532	1.8654	1.1344	0.9741	0.9933	1.0181	1.3270	0.7943	1.0350	0.9780	1.2495	1.3548	1.2802	0.9364	1.4799	0.7557	0.5156	1.4692	0.4999	0.7551	1.0769	0.7189	1.1140	0.6158	1.3973	0.8676	0.9259	0.8723	1.0716	1.6999	0.6032	0.8954	1.1468	1.3841	0.1127	1.2877	0.8027	0.9846	0.6623	0.7551	0.7721	0.7211	1.0390	0.9855	1.1046	0.9206
Oxalic acid	0.0311	1.7969	1.3284	1.5849	1.7358	2.8092	2.4970	3.1851	2.1196	0.0311	0.0311	1.5145	1.3704	1.9163	2.4953	3.7326	0.0311	0.0311	0.0311	0.0311	0.0311	0.5714	0.5248	1.0121	0.5566	0.5814	1.1227	0.7251	0.8407	0.8550	1.4722	0.0311	0.5589	0.5433	0.8708	0.0311	0.5420	0.8736	0.3473	0.7400	0.8283	1.3101	0.0311	0.6224	1.0163	0.9487	1.5634	0.6249	1.4718	0.4781	1.2140	0.8832	0.8728
Palmitic acid	0.4788	0.8419	0.7151	0.4465	0.8874	0.8375	0.4684	1.0399	0.7325	1.1909	0.7663	0.5673	0.3989	0.6047	0.7911	0.7836	1.0287	0.7230	0.5620	2.3430	1.3135	0.7338	0.7727	2.2193	0.8373	1.5135	0.7346	1.7750	1.0619	1.2337	0.7515	1.0429	0.9688	1.8516	1.1500	0.9991	0.9475	1.3569	1.1901	0.8153	1.1188	0.5096	1.2732	1.0018	0.7572	1.1419	1.3421	1.4706	0.8358	1.1311	0.8238	1.0685	1.0489
Palmitoleic acid	0.0421	0.5876	0.0421	0.0421	0.7747	0.2868	0.0421	0.8672	0.3727	0.6672	0.0421	0.0421	0.0421	0.0421	1.0317	0.5025	1.1764	0.0421	0.0421	3.4840	1.2897	0.4417	0.4088	1.4308	0.9428	4.5583	0.3203	4.0541	1.1790	2.3729	1.3715	0.9616	1.3353	3.0869	1.4428	0.9139	0.7462	0.9074	1.5325	0.4771	0.9207	0.0421	1.1082	0.2431	0.5473	0.8527	1.7381	3.4947	0.5873	0.9804	0.5169	1.1101	0.9133
Phenylalanine	10.4594	0.6726	0.6341	1.0203	1.2218	1.0294	0.9702	1.5450	4.0419	2.1732	5.3745	0.5118	0.9223	0.6237	1.1606	0.8633	0.0234	0.0234	0.8305	0.8595	0.3001	0.5261	0.7890	0.7894	0.4543	0.3209	0.2140	1.1346	0.5317	0.7006	0.6146	0.7602	0.9470	0.4358	0.4035	0.7795	0.2907	0.5096	0.4791	0.8043	0.9464	0.5445	1.0208	0.0234	0.3282	0.4230	0.5173	0.1799	0.3421	0.7037	0.6955	0.4826	0.0468
Phosphoric acid	1.1951	1.0072	1.0999	0.7311	1.1966	1.0189	0.9673	0.9306	1.0602	1.2002	0.9643	1.3208	0.9945	1.2028	1.4460	0.9342	1.2572	0.8104	1.0597	1.3406	0.7602	0.9885	0.6828	1.3166	1.6014	0.7427	0.5654	1.0170	0.7971	0.9149	0.8945	0.8415	0.7197	0.8510	0.7979	1.1283	0.8659	0.8878	0.7260	1.3389	0.7450	1.1641	0.9892	0.8190	1.0874	0.7412	0.9542	1.0895	1.0996	1.0899	1.1406	0.9190	0.9856
Porphine	1.5714	2.0162	0.7168	0.9750	0.8453	1.2460	1.7118	1.7521	1.2708	1.1572	0.9543	0.8533	0.7508	1.1589	1.4343	1.9782	0.1041	2.7760	1.0487	0.6381	0.1041	0.8969	0.4605	1.1670	0.8962	0.6851	0.4652	0.8526	1.1692	0.6531	1.1925	0.3588	0.7644	0.4962	0.5889	0.5790	0.4896	0.8393	0.6853	0.6654	1.1377	0.8541	0.6503	1.6868	0.9157	0.6479	1.1752	1.0223	1.4445	0.7280	1.5471	1.0729	1.1487
Proline	1.7052	1.1401	1.2658	1.1666	1.0417	1.1176	0.8771	0.6694	0.8996	1.0180	2.1662	1.4888	1.6783	1.7622	1.4861	1.2955	0.7723	1.5739	0.8449	0.6400	1.2665	1.1809	0.4076	0.4388	0.8755	0.3059	1.0832	0.7991	0.5661	0.7313	0.4676	1.1603	0.8544	0.4284	0.9942	1.7327	1.2870	0.5592	0.7061	1.1166	1.1786	0.2553	1.2539	0.7278	0.8937	0.5998	0.7619	0.8409	0.6187	1.1238	1.8068	0.5607	0.8077
Pyrophosphate	0.0917	0.0917	0.0917	0.0917	0.0917	12.4790	3.0135	0.0917	0.0917	0.0917	0.0917	0.0917	0.0917	0.0917	0.0917	15.6833	0.0917	0.0917	0.0917	0.8598	0.0917	0.2866	0.0917	0.1933	0.3711	0.0917	0.7082	0.0917	0.3328	0.0917	6.0499	0.0917	0.0917	0.0917	0.2657	0.0917	0.0917	0.0917	0.0917	0.7219	0.5639	0.0917	0.0917	0.0917	1.3020	0.9039	0.6705	0.4544	0.0917	2.6528	0.6939	1.2832	0.5770
Pyruvic acid	0.0315	0.8750	1.9363	0.9342	0.2661	1.4261	0.0631	1.2121	0.8264	2.8087	1.3202	0.4432	1.1513	0.7386	0.0315	0.6579	0.7702	1.5698	0.8178	0.9975	3.8360	2.0927	0.1766	0.6391	1.0550	0.4024	1.1375	0.6404	0.5084	0.5131	1.6391	0.2867	0.9391	0.9998	0.6283	2.5765	0.2268	1.1006	1.6341	1.3174	0.3650	0.9833	1.4024	1.2393	1.6028	0.8872	0.6394	0.3006	0.9597	0.8141	0.4825	0.9755	1.1215
Serine	0.7439	1.6189	0.8057	0.2549	1.4400	0.8223	0.4205	0.9651	1.1748	1.1015	0.7805	0.7219	0.7059	1.0700	0.6214	0.5659	0.9661	1.1193	0.5664	1.3847	1.6310	1.6927	0.6848	2.2979	1.7549	1.5201	0.7885	1.1452	1.2743	0.8943	0.5327	1.5748	0.4471	0.9537	1.1312	2.0263	1.0741	0.7725	1.1798	1.0770	1.3107	0.3351	0.7613	1.0497	1.0052	0.9003	0.5357	0.8399	0.6682	0.9971	0.8583	0.7785	0.6578
Serotonin	0.1694	0.1694	1.6513	0.1694	1.6367	0.1694	1.1616	0.1694	0.1694	0.1694	0.1694	0.1694	0.1694	1.5927	1.6796	1.3377	0.1694	0.1694	0.1694	1.8505	1.9686	1.6461	2.7705	1.6213	1.3249	1.6115	1.1537	1.6746	0.5976	1.2767	1.2284	1.1106	0.1694	0.4892	0.6304	1.8531	0.1694	0.1694	1.7669	1.7308	1.6589	0.1694	1.5105	1.2346	1.9316	1.1217	1.6043	0.6976	0.1694	1.1523	1.4397	1.1783	1.0562
Stearic acid	0.7289	0.8848	1.1133	0.5990	0.9369	1.0710	0.7259	1.0069	0.7780	1.0078	0.6542	0.6655	0.4738	0.8295	1.1288	0.8176	0.8293	0.7266	0.6060	1.7834	1.1473	0.8459	0.8334	1.9261	1.0977	1.0108	0.8033	1.1134	0.9273	1.1513	0.7223	1.1346	0.8333	1.3206	1.0277	1.0550	1.1829	1.1614	1.2843	0.8727	1.1674	0.7610	1.2030	1.1063	0.9237	1.1807	1.1922	1.3856	0.8173	1.2793	0.9966	1.0987	1.0699
Succinate	2.3413	0.2837	0.0952	2.1976	1.6243	1.8156	0.1231	0.6435	1.8352	1.5739	2.9412	0.2215	0.4300	0.3483	1.6218	1.9163	1.7469	2.4963	2.2883	0.0132	1.1704	1.2510	3.5640	0.4501	0.3838	0.3885	0.0786	1.3549	0.3075	0.4684	0.1169	0.4234	0.1971	0.4471	1.5370	0.2828	1.5171	0.7161	0.5984	0.0793	1.3000	0.0132	2.4468	0.2626	0.0132	0.7800	1.1712	1.6252	0.1657	1.8463	0.4135	0.6008	0.4714
Sucrose	0.1993	0.4870	19.2371	0.2090	0.5065	0.2890	0.3292	0.1240	0.0645	0.0071	3.0035	0.2211	4.3389	0.0071	0.1601	0.0909	9.0549	0.1787	0.0579	0.0698	0.2355	0.0071	0.0071	0.0769	0.1746	0.0071	0.0071	0.0071	0.0071	1.8656	0.4328	0.0071	0.0071	0.0071	0.0071	0.0071	0.0071	0.1884	0.0231	0.0071	0.2070	0.3244	0.0071	0.0071	0.0071	0.4719	0.0071	0.0071	0.0071	9.3080	0.9070	0.0071	0.0071
Tagatose	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	0.1397	1.0104	0.1397	0.6943	0.7865	0.1397	0.1397	1.2764	2.9226	0.1397	4.2844	1.1636	1.3141	2.7904	0.5520	0.1397	0.1397	0.1397	0.1397	15.6897	0.1397	0.1397	3.8134	0.1397	2.5659	0.1397	0.4024	0.1397	0.6118	1.4216	2.7553	4.0571
Threitol	2.2222	0.6299	0.6450	0.7333	0.7286	2.6267	0.5314	1.0984	0.6009	0.7895	0.8571	1.2191	3.8148	0.5598	0.4447	0.5366	1.9124	1.5399	0.7525	0.3796	0.5142	0.4873	0.3620	0.2918	1.1101	0.4571	0.2903	0.3519	0.5635	3.3444	0.9383	1.1795	0.7396	0.9215	1.2796	0.6096	0.4304	1.1210	0.4351	0.7614	0.4869	0.4782	0.8454	0.8519	0.8895	2.0749	0.6798	1.6576	0.3348	2.2464	1.7105	1.0130	0.9201
Threonine	0.7987	1.8013	0.7677	0.6044	1.1532	0.6425	0.8470	0.5440	1.4703	1.1277	1.0619	0.6963	0.8925	1.4004	0.6944	0.5635	1.1543	1.3968	1.0384	1.2225	1.6764	1.8549	0.7135	1.9855	2.1520	0.9375	1.0601	1.5600	0.7875	0.7931	0.4823	0.8364	0.5414	0.4912	0.7013	1.7818	1.5153	0.4704	0.7989	1.0966	1.2224	0.2603	0.5778	0.7319	0.7726	0.5528	0.8450	0.6680	0.5290	1.1182	1.3098	1.2477	1.0504
Tryptophan	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	0.2717	2.0979	1.9259	1.5029	1.0160	0.2717	0.2717	0.7186	2.2298	0.2717	2.5587	0.9169	2.4935	1.3322	4.4253	0.2717	0.2717	0.2717	0.2717	2.0685	0.2717	0.2717	2.0398	0.2717	2.1039	0.2717	3.7600	0.2717	2.6023	3.8108	4.0148	2.1460
Tyrosine	5.0127	0.6084	0.6821	1.0069	1.4127	0.9602	0.6932	1.0984	4.7475	0.5722	6.7879	1.0030	0.6277	0.8360	1.0584	0.9233	1.9353	3.1174	3.0664	0.4133	0.6064	0.4351	0.6015	0.5800	0.5224	0.5246	0.4250	0.5592	0.2230	0.2543	0.3900	0.3058	0.4660	0.6813	0.5304	0.5483	0.4772	0.8135	0.6304	0.5952	0.5095	0.6190	0.6963	0.5167	0.4541	0.4140	0.3854	0.4661	0.5896	0.5268	0.3577	0.2992	0.4328
Urea	1.9774	1.0258	0.9889	0.8517	0.6518	0.6208	0.6757	0.7367	0.8613	1.2831	1.0304	1.3880	2.0673	0.7764	0.6155	0.8978	2.1977	1.8771	0.6110	0.8537	1.0878	0.8365	0.4310	0.3319	1.0890	0.5436	0.5969	0.5542	0.8693	2.1500	1.1606	1.4502	0.8902	0.8673	0.9551	0.7386	0.8418	1.1235	0.6795	1.0728	0.5156	0.6944	0.9999	0.8430	1.1114	1.2370	0.6501	0.5162	0.6363	2.1158	1.8034	0.7410	0.8781
Uric acid	2.0682	0.4734	1.2609	0.4569	0.9362	1.7984	0.4135	1.1774	0.6347	0.7460	0.9328	0.7744	3.8107	0.8085	0.5898	0.6182	1.8388	1.1334	0.5375	0.2325	0.7569	0.2048	0.5669	0.1895	0.4972	0.3636	0.7367	0.5546	0.5761	2.6392	1.1114	1.4228	0.7571	1.1181	0.7669	1.2082	0.5837	1.2852	0.5981	1.0207	0.3658	0.3409	1.2338	0.6865	0.9729	1.7658	1.1731	0.5094	0.6486	2.4157	2.4245	1.2379	1.0252
Valine	1.3366	0.7202	0.6521	1.5480	1.2031	1.3070	0.6853	0.8984	1.5641	1.3343	2.1697	0.8955	0.7362	1.0849	1.2220	1.2661	1.1722	1.5195	1.6631	0.4758	1.2142	0.9368	1.2540	1.4669	0.7902	0.9381	0.5279	0.6339	0.4891	0.4486	0.6745	0.6885	0.5555	0.9025	1.0694	1.0680	1.0821	0.7266	0.7953	1.0032	0.8315	0.7192	1.7458	0.7279	0.8363	1.0989	1.0672	1.1569	0.9415	1.3710	0.7892	0.4319	0.5630
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
2-HB (2-hydroxybutyric acid)					MAYO_ID				
2-hydroxypyridine	8871		C02502		MAYO_ID				
3-AIB (a-amino[1-(14)C]isobutyric acid)					MAYO_ID				
3-HB (3-hydroxybutyric acid)					MAYO_ID				
Acetate	176		C00033		MAYO_ID				
Acetoacetate	96		C00164		MAYO_ID				
Acetone	180		C00207		MAYO_ID				
Acetylsalicylic acid					MAYO_ID				
Alanine	5950		C00041		MAYO_ID				
Allo-inositol					MAYO_ID				
Arabitol	827		C01904		MAYO_ID				
Benzoic acid	243		C00180		MAYO_ID				
Beta- alanine	239		C00099		MAYO_ID				
Cholesterol	5997		C00187		MAYO_ID				
Citrate	311		C00158		MAYO_ID				
Creatine	586		C00300		MAYO_ID				
Creatinine	588		C00791		MAYO_ID				
Creatinine g					MAYO_ID				
Cysteine	594		C00097		MAYO_ID				
Fumaric acid	444972		C00122		MAYO_ID				
Galactinol	11727586		C01235		MAYO_ID				
Galacturonic acid	84740		C08348		MAYO_ID				
Gluconic acid	10690		C00257		MAYO_ID				
Glucose_A	5793		C00031		MAYO_ID				
Glucose_beta	5793		C00031		MAYO_ID				
Glutamic acid	33032				MAYO_ID				
Glutamic acid (dehydrated)					MAYO_ID				
Glutamine	5961		C00064		MAYO_ID				
Glyceric acid	439194		C00258		MAYO_ID				
Glycerol	753		C00116		MAYO_ID				
Glycerol -1-P					MAYO_ID				
Glycine	750		C00037		MAYO_ID				
Glycolic acid	757		C00160		MAYO_ID				
Heptadecanoic acid	10465				MAYO_ID				
Iminodiacetic acid					MAYO_ID				
Isoleucine	6306		C00407		MAYO_ID				
Isopropyl beta--thiogalactopyranoside					MAYO_ID				
Lactate	107689		C00186		MAYO_ID				
Leucine	6106		C00123		MAYO_ID				
Linoleic acid	5280450		C01595		MAYO_ID				
Lysine	5962		C00047		MAYO_ID				
Malic acid	222656		C00149		MAYO_ID				
Malonate	867		C00383		MAYO_ID				
Mannitol	6251		C00392		MAYO_ID				
Melezitose	92817		C08243		MAYO_ID				
Methylamine					MAYO_ID				
Methylguanidine	10111		C02294		MAYO_ID				
Myristic acid	11005		C06424		MAYO_ID				
Nicotinic acid	938		C00253		MAYO_ID				
N-methylhistidine			C03298		MAYO_ID				
Norleucine	21236		C01933		MAYO_ID				
Norvaline	439575		C01799		MAYO_ID				
Oleic acid	445639		C00712		MAYO_ID				
Ornithine	6262		C00077		MAYO_ID				
Oxalic acid	971		C00209		MAYO_ID				
Palmitic acid	985		C00249		MAYO_ID				
Palmitoleic acid	445638		C08362		MAYO_ID				
Phenylalanine	6140		C00079		MAYO_ID				
Phosphoric acid	1004		C00009		MAYO_ID				
Porphine	5481287				MAYO_ID				
Proline	145742		C00148		MAYO_ID				
Pyrophosphate	644102		C00013		MAYO_ID				
Pyruvic acid	1060		C00022		MAYO_ID				
Serine	5951		C00065		MAYO_ID				
Serotonin	5202		C00780		MAYO_ID				
Stearic acid	5281		C01530		MAYO_ID				
Succinate	1110		C00042		MAYO_ID				
Sucrose	5988		C00089		MAYO_ID				
Tagatose	1101				MAYO_ID				
Threitol	169019		C16884		MAYO_ID				
Threonine	6288		C00188		MAYO_ID				
Tryptophan	6305		C00078		MAYO_ID				
Tyrosine	6057		C00082		MAYO_ID				
Urea	1176		C00086		MAYO_ID				
Uric acid	1175		C00366		MAYO_ID				
Valine	6287		C00183		MAYO_ID				
METABOLITES_END
#END