#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 chromatographymass 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 chromatographymass 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 chromatographymass 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.
Sample Treatment and Instrumental Conditions
SP:SAMPLEPREP_SUMMARY for 1H NMR Metabolomic Analysis
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.
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.
Sample Treatment and Instrumental Conditions
CH:CHROMATOGRAPHY_SUMMARY for 1H NMR Metabolomic Analysis
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.
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