#METABOLOMICS WORKBENCH atbaykal_20250520_003301 DATATRACK_ID:5928 STUDY_ID:ST003922 ANALYSIS_ID:AN006439 PROJECT_ID:PR002455
VERSION             	1
CREATED_ON             	May 20, 2025, 7:19 am
#PROJECT
PR:PROJECT_TITLE                 	Time-series metabolomic profiling of SARS-CoV-2 infection
PR:PROJECT_SUMMARY               	The global impact of SARS-CoV-2, which causes COVID-19, remains significant,
PR:PROJECT_SUMMARY               	being intensified by the emergence of variants. Comprehensive metabolomic
PR:PROJECT_SUMMARY               	studies aimed to elucidate the distinctive metabolic footprint of the virus. For
PR:PROJECT_SUMMARY               	critically ill patients with COVID-19 in the intensive care unit (ICU),
PR:PROJECT_SUMMARY               	longitudinal monitoring based on their prognosis is crucial to optimize
PR:PROJECT_SUMMARY               	treatment outcomes. Methods: This study retrospectively investigated the
PR:PROJECT_SUMMARY               	temporal changes in the metabolomic profiles of patients admitted to the ICU
PR:PROJECT_SUMMARY               	with COVID-19, who were categorized into three prognostic groups: healthy
PR:PROJECT_SUMMARY               	discharged (HD), polyneuropathic syndrome (PS), and Exitus. In total, 32 serum
PR:PROJECT_SUMMARY               	samples collected in April 2020 at regular intervals (four samples per patient)
PR:PROJECT_SUMMARY               	and stored at −80°C, were analyzed using proton nuclear magnetic resonance
PR:PROJECT_SUMMARY               	(1H-NMR) spectroscopy.
PR:INSTITUTE                     	Acibadem University
PR:DEPARTMENT                    	School of Medicine- Department of Medical Biochemistry
PR:LAST_NAME                     	Baykal
PR:FIRST_NAME                    	Ahmet
PR:ADDRESS                       	İçerenköy, Kayışdağı Cd. No:32 Atasehir, Istanbul, NA, 34752, Turkey
PR:EMAIL                         	atbaykal@gmail.com
PR:PHONE                         	+902165004828
PR:CONTRIBUTORS                  	Emir Matpan, Ahmet Tarık Baykal, Lütfi Telci, Türker Kundak and Mustafa
PR:CONTRIBUTORS                  	Serteser
#STUDY
ST:STUDY_TITLE                   	Time-series metabolomic profiling of SARS-CoV-2 infection: Possible prognostic
ST:STUDY_TITLE                   	biomarkers in patients in the ICU by ¹H-NMR analysis
ST:STUDY_SUMMARY                 	The global impact of SARS-CoV-2, which causes COVID-19, remains significant,
ST:STUDY_SUMMARY                 	being intensified by the emergence of variants. Comprehensive metabolomic
ST:STUDY_SUMMARY                 	studies aimed to elucidate the distinctive metabolic footprint of the virus. For
ST:STUDY_SUMMARY                 	critically ill patients with COVID-19 in the intensive care unit (ICU),
ST:STUDY_SUMMARY                 	longitudinal monitoring based on their prognosis is crucial to optimize
ST:STUDY_SUMMARY                 	treatment outcomes. Methods: This study retrospectively investigated the
ST:STUDY_SUMMARY                 	temporal changes in the metabolomic profiles of patients admitted to the ICU
ST:STUDY_SUMMARY                 	with COVID-19, who were categorized into three prognostic groups: healthy
ST:STUDY_SUMMARY                 	discharged (HD), polyneuropathic syndrome (PS), and Exitus. In total, 32 serum
ST:STUDY_SUMMARY                 	samples collected in April 2020 at regular intervals (four samples per patient)
ST:STUDY_SUMMARY                 	and stored at −80°C, were analyzed using proton nuclear magnetic resonance
ST:STUDY_SUMMARY                 	(1H-NMR) spectroscopy.
ST:INSTITUTE                     	Acibadem University
ST:LAST_NAME                     	Baykal
ST:FIRST_NAME                    	Ahmet
ST:ADDRESS                       	İçerenköy, Kayışdağı Cd. No:32 Atasehir
ST:EMAIL                         	atbaykal@gmail.com
ST:PHONE                         	+902165004828
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	S1T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-1 (S1T0)
SUBJECT_SAMPLE_FACTORS           	-	S1T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-15 (S1T1)
SUBJECT_SAMPLE_FACTORS           	-	S1T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-48 (S1T2)
SUBJECT_SAMPLE_FACTORS           	-	S1T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-53 (S1T3)
SUBJECT_SAMPLE_FACTORS           	-	S2T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-18 (S2T0)
SUBJECT_SAMPLE_FACTORS           	-	S2T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-29 (S2T1)
SUBJECT_SAMPLE_FACTORS           	-	S2T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-45 (S2T2)
SUBJECT_SAMPLE_FACTORS           	-	S2T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-58 (S2T3)
SUBJECT_SAMPLE_FACTORS           	-	S3T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-85 (S3T0)
SUBJECT_SAMPLE_FACTORS           	-	S3T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-192 (S3T1)
SUBJECT_SAMPLE_FACTORS           	-	S3T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-473 (S3T2)
SUBJECT_SAMPLE_FACTORS           	-	S3T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-521 (S3T3)
SUBJECT_SAMPLE_FACTORS           	-	S4T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-9 (S4T0)
SUBJECT_SAMPLE_FACTORS           	-	S4T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-42 (S4T1)
SUBJECT_SAMPLE_FACTORS           	-	S4T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-76 (S4T2)
SUBJECT_SAMPLE_FACTORS           	-	S4T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-187 (S4T3)
SUBJECT_SAMPLE_FACTORS           	-	S5T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-13 (S5T0)
SUBJECT_SAMPLE_FACTORS           	-	S5T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-15 (S5T1)
SUBJECT_SAMPLE_FACTORS           	-	S5T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-467 (S5T2)
SUBJECT_SAMPLE_FACTORS           	-	S5T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-514 (S5T3)
SUBJECT_SAMPLE_FACTORS           	-	S6T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-21 (S6T0)
SUBJECT_SAMPLE_FACTORS           	-	S6T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-57 (S6T1)
SUBJECT_SAMPLE_FACTORS           	-	S6T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-472 (S6T2)
SUBJECT_SAMPLE_FACTORS           	-	S6T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Polyneuropathic syndrome	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-510 (S6T3)
SUBJECT_SAMPLE_FACTORS           	-	S7T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-20 (S7T0)
SUBJECT_SAMPLE_FACTORS           	-	S7T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-39 (S7T1)
SUBJECT_SAMPLE_FACTORS           	-	S7T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-81 (S7T2)
SUBJECT_SAMPLE_FACTORS           	-	S7T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-196 (S7T3)
SUBJECT_SAMPLE_FACTORS           	-	S8T0	Sample source:Serum | Sample collection time:T0 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-44 (S8T0)
SUBJECT_SAMPLE_FACTORS           	-	S8T1	Sample source:Serum | Sample collection time:T1 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-86 (S8T1)
SUBJECT_SAMPLE_FACTORS           	-	S8T2	Sample source:Serum | Sample collection time:T2 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-194 (S8T2)
SUBJECT_SAMPLE_FACTORS           	-	S8T3	Sample source:Serum | Sample collection time:T3 | Prognostic group:Exitus	RAW_FILE_NAME(CV-ICU-521 (S3T3))=CV-ICU-237 (S8T3)
#COLLECTION
CO:COLLECTION_SUMMARY            	Serum samples (n = 32) collected retrospectively in April 2020 at regular
CO:COLLECTION_SUMMARY            	intervals (0 (April 10, 2020), 1st (April 13, 2020), 2nd (April 17, 2020), and
CO:COLLECTION_SUMMARY            	3rd (April 20, 2020) time points, giving four samples per patient) and preserved
CO:COLLECTION_SUMMARY            	at −80°C
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	All samples, previously stored at −80°C, were thawed at 4°C for 1 hour prior
TR:TREATMENT_SUMMARY             	to analysis. The samples were briefly vortexed and then centrifuged at 14,000×g
TR:TREATMENT_SUMMARY             	for 5 minutes at 4°C. The resulting supernatants were subsequently collected
TR:TREATMENT_SUMMARY             	for further analysis
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Each sample was prepared by adding a commercially prepared pH 7.4 sodium
SP:SAMPLEPREP_SUMMARY            	phosphate buffer (Bruker, Billerica, MA, USA) and serum at a 1:1 ratio,
SP:SAMPLEPREP_SUMMARY            	resulting in a final volume of 600 µL for each sample. Samples were then
SP:SAMPLEPREP_SUMMARY            	manually shaken gently for 1 min before being transferred into 5-mm SampleJet™
SP:SAMPLEPREP_SUMMARY            	NMR tubes.
#ANALYSIS
AN:LABORATORY_NAME               	Acıbadem Labmed Clinical Laboratoty NMR Center
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance IVDr
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	600 MHz
NM:NMR_PROBE                     	Double Resonance Broadband Probe (BBI)
NM:NMR_SOLVENT                   	H2O + D2O
NM:NMR_TUBE_SIZE                 	5mm x 4 in
NM:SHIMMING_METHOD               	Topshim_ivdr
NM:PULSE_SEQUENCE                	noesygppr1d
NM:WATER_SUPPRESSION             	NOESY
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	mmol/L
NMR_METABOLITE_DATA_START
Samples	S1T0	S1T1	S1T2	S1T3	S2T0	S2T1	S2T2	S2T3	S3T0	S3T1	S3T2	S3T3	S4T0	S4T1	S4T2	S4T3	S5T0	S5T1	S5T2	S5T3	S6T0	S6T1	S6T2	S6T3	S7T0	S7T1	S7T2	S7T3	S8T0	S8T1	S8T2	S8T3
Factors	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T0 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T1 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T2 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T3 | Prognostic group:Healthy discharged	Sample source:Serum | Sample collection time:T0 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T1 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T2 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T3 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T0 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T1 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T2 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T3 | Prognostic group:Polyneuropathic syndrome	Sample source:Serum | Sample collection time:T0 | Prognostic group:Exitus	Sample source:Serum | Sample collection time:T1 | Prognostic group:Exitus	Sample source:Serum | Sample collection time:T2 | Prognostic group:Exitus	Sample source:Serum | Sample collection time:T3 | Prognostic group:Exitus	Sample source:Serum | Sample collection time:T0 | Prognostic group:Exitus	Sample source:Serum | Sample collection time:T1 | Prognostic group:Exitus	Sample source:Serum | Sample collection time:T2 | Prognostic group:Exitus	Sample source:Serum | Sample collection time:T3 | Prognostic group:Exitus
Ethanol	0.351	0.000	0.391	0.000	0.309	3350	0.572	0.322	0.000	0.000	0.000	0.000	0.145	0.249	0.388	0.165	0.411	0.625	0.5	4114	3156	0.420	0.435	3530	2634	2013	0.000	1749	0.167	3303	0.443	2450
Trimethylamine-N-oxide	0.005	0.014	0.024	0.018	0.024	0.027	0.031	0.032	0.031	0.080	0.041	0.038	0.015	0.010	0.020	0.016	0.021	0.030	0.15	0.000	0.002	0.016	0.020	0.005	0.068	0.040	0.040	0.068	0.006	0.011	0.017	0.021
2-Aminobutyric acid	0.029	0.030	0.000	0.014	0.000	0.000	0.000	0.000	0.000	0.160	0.000	0.000	0.000	0.000	0.000	0.035	0.031	0.131	0.06	0.000	0.000	0.000	0.000	0.027	0.035	0.179	0.000	0.117	0.000	0.000	0.000	0.120
Alanine	0.559	0.439	0.564	0.587	0.224	0.374	0.317	0.386	0.298	0.268	0.190	0.309	0.519	0.405	0.332	0.389	0.444	0.494	0.425	0.362	0.565	0.399	0.371	0.327	0.443	0.719	0.343	0.499	0.483	0.366	0.415	0.305
Asparagine	0.000	0.000	0.027	0.000	0.043	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.049	0.000	0.000	0.081	0.000	0.086	0.057	0.000	0.000	0.000
Creatine	0.004	0.012	0.009	0.006	0.162	0.099	0.054	0.063	0.063	0.066	0.165	0.216	0.039	0.031	0.047	0.028	0.169	0.470	0.410	0.331	0.195	0.158	0.185	0.221	0.138	0.204	0.162	0.291	0.063	0.173	0.193	0.138
Creatinine	0.132	0.124	0.143	0.122	0.071	0.085	0.071	0.056	0.077	0.078	0.081	0.107	0.044	0.055	0.056	0.060	0.162	0.181	0.135	0.088	0.127	0.077	0.074	0.082	0.055	0.052	0.074	0.093	0.156	0.099	0.157	0.111
Glutamic acid	0.157	0.000	0.204	0.172	0.118	0.127	0.095	0.118	0.175	0.143	0.015	0.137	0.172	0.145	0.160	0.145	0.124	0.143	0.154	0.164	0.188	0.095	0.135	0.121	0.093	0.135	0.089	0.111	0.183	0.353	0.419	0.256
Glutamine	0.643	0.751	0.750	0.714	0.434	0.446	0.556	0.723	0.414	0.598	0.377	0.561	0.678	0.784	0.639	0.749	0.670	0.879	0.643	0.692	0.581	0.650	0.679	0.737	0.562	0.814	0.681	0.658	0.824	0.315	0.254	0.368
Glycine	0.373	0.322	0.439	0.372	0.251	0.235	0.237	0.277	0.355	0.186	0.186	0.280	0.341	0.331	0.307	0.346	0.173	0.307	0.248	0.265	0.287	0.252	0.246	0.357	0.180	0.210	0.224	0.322	0.297	0.299	0.371	0.253
Histidine	0.052	0.066	0.075	0.061	0.135	0.118	0.118	0.070	0.112	0.082	0.080	0.109	0.065	0.063	0.058	0.063	0.066	0.095	0.125	0.144	0.111	0.055	0.071	0.081	0.106	0.135	0.125	0.146	0.111	0.064	0.138	0.054
Isoleucine	0.063	0.048	0.083	0.056	0.132	0.048	0.058	0.118	0.050	0.069	0.099	0.052	0.039	0.037	0.046	0.076	0.061	0.073	0.801	0.084	0.060	0.094	0.120	0.118	0.038	0.071	0.052	0.042	0.078	0.088	0.141	0.081
Leucine	0.128	0.124	0.147	0.097	0.105	0.150	0.099	0.171	0.116	0.113	0.193	0.114	0.097	0.075	0.075	0.084	0.102	0.131	0.105	0.084	0.136	0.131	0.146	0.143	0.137	0.107	0.104	0.089	0.112	0.197	0.291	0.137
Lysine	0.198	0.199	0.000	0.198	0.116	0.189	0.210	0.000	0.158	0.324	0.177	0.261	0.148	0.156	0.000	0.153	0.214	0.000	0.110	0.213	0.203	0.211	0.000	0.206	0.176	0.321	0.000	0.000	0.560	0.194	0.272	0.000
Methionine	0.081	0.059	0.074	0.066	0.048	0.073	0.077	0.100	0.072	0.097	0.072	0.087	0.075	0.093	0.065	0.078	0.125	0.133	0.164	0.106	0.081	0.090	0.084	0.099	0.104	0.146	0.106	0.109	0.135	0.069	0.082	0.067
N-Dimethylglycine	88	83	96	96	97	84	96	96	93	87	94	76	87	59	44	95	98	99	90	100	69	85	81	83	99	91	79	96	71	83	98	98
Ornithine	0.123	0.142	0.160	0.128	0.097	0.118	0.099	0.106	0.135	0.076	0.080	0.111	0.129	0.126	0.107	0.124	0.230	0.159	0.140	0.106	0.137	0.124	0.128	0.132	0.124	0.187	0.205	0.200	0.117	0.155	0.227	0.153
Phenylalanine	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.526	0.000	0.306	0.000	0.000	0.000	0.000	0.000	0.000	0.512	0.714	0.544	0.329	0.000	0.370	0.000	0.000	0.000	0.508	0.000	0.378	0.567	0.311	0.527	0.000
Proline	0.003	0.000	0.003	0.007	0.000	0.003	0.001	0.001	0.009	0.019	0.002	0.003	0.003	0.004	0.000	0.000	0.000	0.032	0.44	0.052	0.000	0.000	0.006	0.000	0.002	0.004	0.005	0.003	0.001	0.003	0.003	0.007
Sarcosine	0.129	0.115	0.157	0.163	0.000	0.186	0.188	0.180	0.000	0.000	0.000	0.000	0.000	0.187	0.000	0.443	0.000	0.000	0.000	0.000	0.327	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000
Threonine	0.069	0.062	0.080	0.072	0.058	0.081	0.077	0.102	0.050	0.065	0.069	0.073	0.046	0.064	0.062	0.057	0.134	0.138	0.120	0.093	0.084	0.078	0.083	0.065	0.089	0.158	0.117	0.127	0.078	0.074	0.157	0.089
Tyrosine	0.312	0.243	0.327	0.225	0.301	0.324	0.273	0.330	0.258	0.278	0.265	0.267	0.257	0.243	0.245	0.243	0.307	0.384	0.320	0.268	0.456	0.368	0.379	0.268	0.232	0.286	0.267	0.225	0.286	0.393	0.555	0.293
Valine	0.000	0.188	0.181	0.000	0.341	0.332	0.014	0.178	0.621	0.438	0.736	0.633	0.000	0.030	0.019	0.000	0.576	0.176	0.330	0.422	0.000	0.018	0.000	0.240	0.555	0.752	0.982	0.557	0.144	0.411	0.712	0.199
2-Hydroxybutyric acid	0.021	0.032	0.017	0.026	0.022	0.026	0.029	0.025	0.035	0.041	0.036	0.059	0.053	0.050	0.033	0.032	0.098	0.054	0.424	0.037	0.076	0.022	0.033	0.023	0.040	0.076	0.111	0.144	0.112	0.113	0.079	0.019
Acetic acid	0.000	0.108	0.124	0.176	0.084	0.128	0.102	0.000	0.117	0.083	0.131	0.144	0.116	0.138	0.083	0.129	0.006	0.117	0.056	0.000	0.000	0.093	0.079	0.082	0.110	0.000	0.117	0.092	0.097	0.000	0.090	0.064
Citric acid	0.020	0.027	0.031	0.028	0.027	0.034	0.021	0.012	0.025	0.033	0.021	0.036	0.013	0.025	0.020	0.017	0.145	0.071	0.055	0.047	0.058	0.022	0.035	0.031	0.027	0.046	0.046	0.035	0.030	0.029	0.041	0.026
Formic acid	3140	2605	3200	3596	1346	1572	1587	975	1655	1890	1178	2182	2753	1684	2051	2112	4337	3626	2564	2270	4430	2357	2671	1341	2820	6927	2027	4394	1786	2041	2302	1263
Lactic acid	0.011	0.024	0.016	0.012	0.001	0.001	0.002	0.001	0.028	0.019	0.145	0.007	0.002	0.001	0.001	0.001	0.013	0.009	0.025	0.040	0.002	0.001	0.003	0.005	0.015	0.071	0.024	0.066	0.005	0.002	0.003	0.003
Succinic acid	0.002	0.031	0.004	0.011	0.032	0.025	0.025	0.028	0.001	0.043	0.025	0.038	0.012	0.018	0.025	0.019	0.033	0.038	0.039	0.041	0.000	0.011	0.033	0.025	0.013	0.018	0.016	0.027	0.031	0.036	0.028	0.027
Choline	0.007	0.014	0.014	0.011	0.005	0.011	0.009	0.004	0.010	0.003	0.007	0.011	0.011	0.000	0.000	0.000	0.014	0.000	0.000	0.000	0.000	0.004	0.000	0.008	0.010	0.025	0.008	0.020	0.007	0.054	0.068	0.032
2-Oxoglutaric acid	0.232	0.260	0.395	0.301	0.118	0.034	0.045	0.065	0.487	0.312	0.341	0.314	0.019	0.042	0.064	0.055	0.133	0.094	0.110	0.130	0.112	0.000	0.068	0.248	0.075	0.103	0.259	0.000	0.012	0.147	0.000	0.000
3-Hydroxybutyric acid	0.030	0.042	0.032	0.020	0.032	0.019	0.008	0.017	0.399	0.135	0.676	0.052	0.006	0.009	0.012	0.008	0.013	0.006	0.013	0.020	0.005	0.018	0.027	0.031	0.000	0.003	0.067	0.049	0.008	0.020	0.032	0.016
Acetoacetic acid	0.080	0.096	0.096	0.059	0.042	0.035	0.019	0.027	0.000	0.235	0.000	0.003	0.011	0.014	0.011	0.016	0.072	0.096	0.082	0.068	0.043	0.045	0.051	0.031	0.000	0.008	0.000	0.000	0.008	0.045	0.000	0.008
Acetone	0.100	0.081	0.087	0.102	0.049	0.085	0.086	0.078	0.066	0.056	0.047	0.066	0.179	0.116	0.143	0.096	0.169	0.183	0.115	0.154	0.222	0.125	0.155	0.094	0.147	0.255	0.094	0.182	0.080	0.090	0.091	0.077
Pyruvic acid	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000
D-Galactose	6256	6217	6218	5870	4772	5863	4758	4967	11233	10256	14222	18966	5652	5879	5821	5352	26102	14526	11346	5600	12282	9678	9354	9278	39469	17990	18393	24718	8918	8260	6160	5460
Glucose	0.000	0.000	0.000	0.000	0.602	0.742	0.441	0.376	0.752	0.252	0.869	0.114	0.257	0.329	0.343	0.000	0.225	0.000	0.221	0.442	0.000	0.191	0.327	0.502	0.547	0.211	0.620	0.856	0.378	0.569	0.850	0.345
Glycerol	0.008	0.008	0.005	0.002	0.003	0.001	0.003	0.004	0.004	0.003	0.002	0.001	0.004	0.005	0.006	0.005	0.007	0.008	0.006	0.005	0.019	0.010	0.012	0.006	0.000	0.003	0.001	0.002	0.004	0.002	0.003	0.004
Dimethylsulfone	0.003	0.005	0.004	0.005	0.007	0.009	0.009	0.009	0.008	0.010	0.008	0.016	0.006	0.005	0.007	0.008	0.011	0.011	0.009	0.007	0.009	0.007	0.007	0.012	0.009	0.007	0.006	0.008	0.007	0.010	0.008	0.008
Ca-EDTA	0.023	0.024	0.025	0.019	0.029	0.027	0.017	0.036	0.026	0.028	0.031	0.037	0.026	0.028	0.025	0.031	0.026	0.050	0.040	0.031	0.037	0.032	0.034	0.028	0.076	0.038	0.029	0.019	0.025	0.027	0.053	0.023
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG
Ethanol	C00469
Trimethylamine-N-oxide	C01104
2-Aminobutyric acid	C02356
Alanine	C00041
Asparagine	C00152
Creatine	C00300
Creatinine	C00791
Glutamic acid	C00025
Glutamine	C00064
Glycine	C00037
Histidine	C00135
Isoleucine	C00407
Leucine	C00123
Lysine	C00047
Methionine	C00073
N-Dimethylglycine	C01026
Ornithine	C00077
Phenylalanine	C00079
Proline	C00148
Sarcosine	C00213
Threonine	C00188
Tyrosine	C00082
Valine	C00183
2-Hydroxybutyric acid	C05984
Acetic acid	C00033
Citric acid	C00158
Formic acid	C00058
Lactic acid	C00186
Succinic acid	C00042
Choline	C00114
2-Oxoglutaric acid	C00026
3-Hydroxybutyric acid	C01089
Acetoacetic acid	C00164
Acetone	C00207
Pyruvic acid	C00022
D-Galactose	C00124
Glucose	C00031
Glycerol	C00116
Dimethylsulfone	C11142
Ca-EDTA	C00284
METABOLITES_END
#END