#METABOLOMICS WORKBENCH Jianzhi.Hu@pnnl.gov_20160811_210358 DATATRACK_ID:701 STUDY_ID:ST000478 ANALYSIS_ID:AN000744 PROJECT_ID:PR000364
VERSION             	1
CREATED_ON             	August 23, 2016, 11:34 am
#PROJECT
PR:PROJECT_TITLE                 	NMR based Metabolomics Analysis of Liver from C57BL/6 Mouse Exposed to Ionizing
PR:PROJECT_TITLE                 	Radiation
PR:PROJECT_SUMMARY               	Tissue extracts from ionizing readiation exposed mouse liver and controls were
PR:PROJECT_SUMMARY               	compared via NMR based metabolomic analysis
PR:INSTITUTE                     	Pacific Northwest National Laboratory
PR:DEPARTMENT                    	Fundamental & Computational Sciences
PR:LAST_NAME                     	Hu
PR:FIRST_NAME                    	Jianzhi
PR:ADDRESS                       	Pacific Northwest National Laboratory, Richland, WA 99352
PR:EMAIL                         	Jianzhi.Hu@pnnl.gov
PR:PHONE                         	+1 (509) 371-6544
#STUDY
ST:STUDY_TITLE                   	NMR based Metabolomics Analysis of Liver from C57BL/6 Mouse Exposed to Ionizing
ST:STUDY_TITLE                   	Radiation
ST:STUDY_SUMMARY                 	Tissue extracts from ionizing readiation exposed mouse liver and controls were
ST:STUDY_SUMMARY                 	compared via NMR based metabolomic analysis
ST:INSTITUTE                     	Pacific Northwest National Laboratory
ST:DEPARTMENT                    	Fundamental & Computational Sciences
ST:LAST_NAME                     	Hu
ST:FIRST_NAME                    	Jianzhi
ST:ADDRESS                       	Pacific Northwest National Laboratory, Richland, WA 99352
ST:EMAIL                         	Jianzhi.Hu@pnnl.gov
ST:PHONE                         	+1 (509) 371-6544
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	G041	days post exposure to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G042	days post exposure to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G043	days post exposure to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G044	days post exposure to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G341	days post exposure to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G342	days post exposure to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G343	days post exposure to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G344	days post exposure to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G345	days post exposure to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G741	days post exposure to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G742	days post exposure to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G743	days post exposure to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G744	days post exposure to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G011	days post exposure to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G012	days post exposure to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G013	days post exposure to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G014	days post exposure to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G311	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G312	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G313	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G314	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G315	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	P311	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P312	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P313	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P314	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P315	days post exposure to radiation:11 | radiation dose:3.0 | radiation source:proton	
#COLLECTION
CO:COLLECTION_SUMMARY            	Livers were dissected and snap-frozen at -80°C before NMR spectroscopy and
CO:COLLECTION_SUMMARY            	morphology analysis.
#TREATMENT
TR:TREATMENT_SUMMARY             	A total of 27 seven-week-old C57BL/6 female mice randomly into 6 groups, and
TR:TREATMENT_SUMMARY             	then whole body being exposed to either gamma or proton radiation. The
TR:TREATMENT_SUMMARY             	individually housed animals were fed a standard diet and maintained in an
TR:TREATMENT_SUMMARY             	environment controlled facility with an ambient temperature of 22-25°C and 45%
TR:TREATMENT_SUMMARY             	relative humidity on 12 h light-dark cycle. Mice were exposed to whole body
TR:TREATMENT_SUMMARY             	gamma radiation using a high-activity source (1250 keV 60Co) with the linear
TR:TREATMENT_SUMMARY             	energy transfer (LET) associated with these fields in the range of 0.2-2
TR:TREATMENT_SUMMARY             	keV/μm. The mice were isolated in the corner of their polymer cages and placed
TR:TREATMENT_SUMMARY             	a minimum of 100 cm from the collimated 6000 Ci (222 TBq) 60Co source, and then
TR:TREATMENT_SUMMARY             	irradiation to the proposed dosage, respectively. The result of absorbed dose
TR:TREATMENT_SUMMARY             	rate at a depth of approximately 600 mg/cm2 were ~0.83 Gy/min relative to
TR:TREATMENT_SUMMARY             	tissue. After irradiation the isolation barrier was removed and mice were
TR:TREATMENT_SUMMARY             	transferred to Animal Facility.Mice placed into aerated polystyrene boxes
TR:TREATMENT_SUMMARY             	immediately before exposure to the entrance region of proton at the BNL
TR:TREATMENT_SUMMARY             	Alternating Gradient Synchrotron (AGS) (1055 MeV/nucleon at the target, with a
TR:TREATMENT_SUMMARY             	track-averaged LET =148.2 keV/μm at target). Doses of 0 and 3.0 Gy were
TR:TREATMENT_SUMMARY             	delivered to a maximum of four mice at ~0.83 Gy/min in a single fraction. All
TR:TREATMENT_SUMMARY             	procedures (i.e., placement in aerated boxes and subsequent tissue harvesting)
TR:TREATMENT_SUMMARY             	for the control mice were identical to those of irradiated animals, except that
TR:TREATMENT_SUMMARY             	they received no radiation.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	"Step 1: After randomization of the samples, every preweighted intact frozen
SP:SAMPLEPREP_SUMMARY            	liver tissue was homogenized by a Tissue Tearsor (Model 985-370, BioSpec
SP:SAMPLEPREP_SUMMARY            	Product, Inc.) in ice-cold after adding 4 ml MeOH and 0.85 ml deionized H2O per
SP:SAMPLEPREP_SUMMARY            	gram of liver tissue, followed by vortexing the mixture and then 2 ml chloroform
SP:SAMPLEPREP_SUMMARY            	per gram of tissue was added and vortexed again. This process took 6 minutes and
SP:SAMPLEPREP_SUMMARY            	kept exactly the same for each sample. Step 2: 2 ml chloroform and 2 ml
SP:SAMPLEPREP_SUMMARY            	deionized H2O per gram of tissue were added in the mixture then vortexed again,
SP:SAMPLEPREP_SUMMARY            	followed by transferring the different layers into glass vials separately with
SP:SAMPLEPREP_SUMMARY            	syringes after the mixture (in ice bath) centrifuged. Finally, the solvents of
SP:SAMPLEPREP_SUMMARY            	hydrophilic metabolites were removed by employing lyophilizer and then stored at
SP:SAMPLEPREP_SUMMARY            	-80oC freezer before NMR spectral measurements."
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Varian INOVA 800
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	800MHz
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS        	µM/mg
NMR_METABOLITE_DATA_START
metabolite_name	G041	G042	G043	G044	G341	G342	G343	G344	G345	G741	G742	G743	G744	G011	G012	G013	G014	G311	G312	G313	G314	G315	P311	P312	P313	P314	P315
1,3-Diaminopropane	0.414	0.423	0.431	0.414	0.414	0.439	0.506	0.486	0.492	0.401	0.395	0.502	0.488	0.499	0.507	0.483	0.449	0.637	0.678	0.649	0.542	0.538	0.396	0.388	0.384	0.429	0.419
2-Oxobutyrate	0.180	0.213	0.155	0.203	0.190	0.209	0.209	0.197	0.210	0.159	0.122	0.151	0.119	0.177	0.165	0.153	0.170	0.191	0.180	0.209	0.177	0.146	0.116	0.141	0.141	0.121	0.142
3-Hydroxybutyrate	3.513	3.480	2.907	3.568	2.509	2.345	2.535	2.436	2.407	0.876	0.761	0.835	0.660	2.477	1.871	2.514	2.689	2.206	1.740	2.254	2.192	1.808	0.622	0.548	0.789	0.900	0.961
4-Hydroxyphenylacetate	0.108	0.099	0.097	0.114	0.171	0.194	0.156	0.203	0.151	0.177	0.184	0.179	0.170	0.053	0.051	0.051	0.052	0.113	0.111	0.103	0.094	0.105	0.157	0.141	0.181	0.161	0.207
ADP	0.669	0.510	0.456	0.601	0.424	0.594	0.534	0.601	0.508	0.472	0.441	0.504	0.511	0.361	0.404	0.399	0.338	0.708	0.589	0.700	0.695	0.665	0.419	0.694	0.574	0.490	0.501
AMP	1.097	0.995	0.449	0.997	0.421	0.533	0.553	0.532	0.401	0.226	0.253	0.407	0.305	0.790	0.923	1.030	0.508	1.020	0.604	1.106	0.791	0.867	0.490	0.480	0.566	0.465	0.529
ATP	0.534	0.381	0.551	0.509	0.463	0.503	0.445	0.486	0.454	0.920	0.619	0.882	0.869	0.395	0.260	0.378	0.387	0.633	0.458	0.518	0.577	0.632	0.504	0.462	0.521	0.523	0.659
Adenosine	0.567	0.502	0.502	0.616	0.359	0.472	0.454	0.423	0.335	0.273	0.436	0.295	0.286	0.269	0.239	0.351	0.354	0.600	0.395	0.602	0.536	0.443	1.024	0.673	0.709	1.023	0.977
Alanine	6.865	6.594	4.704	6.670	5.487	6.714	6.441	6.798	6.413	10.380	10.853	10.055	8.214	4.621	3.124	4.450	3.790	4.868	5.782	5.312	5.283	5.576	8.367	10.682	14.054	10.333	11.235
Allantoin	0.228	0.252	0.215	0.193	0.257	0.216	0.222	0.317	0.163	0.619	0.425	0.411	0.545	0.511	0.408	0.610	0.210	0.299	0.214	0.274	0.240	0.304	0.442	0.456	0.556	0.548	0.678
Arginine	2.453	2.847	2.916	2.161	3.118	2.704	3.079	3.364	2.645	2.876	3.383	2.584	2.874	1.253	1.069	1.174	1.197	2.100	1.777	2.961	1.814	2.303	1.401	1.624	1.414	1.811	2.295
Aspartate	1.062	0.700	0.670	0.771	0.617	0.562	0.669	0.674	0.762	1.213	0.653	0.877	0.610	0.578	0.571	0.465	0.492	1.006	0.811	0.777	1.010	0.925	1.103	0.931	0.885	0.985	0.654
Betaine	0.896	0.772	0.697	0.608	2.284	2.200	3.195	2.653	2.383	2.602	3.176	3.636	3.234	0.768	0.466	0.709	0.544	1.457	1.634	1.593	1.610	1.616	2.575	3.296	3.276	2.380	2.543
Carnitine	1.752	1.275	1.650	1.564	1.900	2.049	2.079	1.787	1.706	0.981	1.238	1.245	1.210	1.521	1.145	1.483	1.689	1.553	1.510	1.819	1.431	1.314	1.803	1.195	1.525	1.704	1.192
Cholate	0.623	0.567	0.458	0.613	0.515	0.494	0.440	0.503	0.347	0.336	0.302	0.268	0.324	0.754	0.361	0.688	0.541	0.866	0.706	0.710	0.593	0.847	0.386	0.310	0.290	0.336	0.527
Choline	0.652	0.537	0.496	0.547	0.142	0.154	0.169	0.174	0.236	0.120	0.112	0.187	0.174	1.016	0.853	1.009	0.711	0.225	0.205	0.218	0.198	0.198	0.139	0.132	0.151	0.126	0.130
Citrate	0.050	0.057	0.066	0.079	0.124	0.180	0.126	0.121	0.131	0.171	0.130	0.177	0.145	0.061	0.070	0.093	0.079	0.140	0.116	0.136	0.124	0.138	0.079	0.074	0.122	0.089	0.074
Creatine	0.124	0.158	0.128	0.137	0.129	0.201	0.228	0.157	0.155	0.155	0.171	0.142	0.173	0.084	0.081	0.090	0.098	0.140	0.113	0.149	0.149	0.120	0.099	0.102	0.109	0.101	0.109
Creatine phosphate	0.545	0.381	0.314	0.487	0.481	0.387	0.570	0.526	0.524	0.247	0.418	0.422	0.234	0.562	0.366	0.562	0.505	0.541	0.418	0.600	0.471	0.622	0.281	0.613	0.491	0.442	0.596
Creatinine	0.145	0.171	0.139	0.195	0.177	0.283	0.256	0.261	0.165	0.244	0.217	0.317	0.334	0.047	0.046	0.051	0.046	0.213	0.207	0.202	0.133	0.127	0.139	0.171	0.170	0.141	0.165
Ethanolamine	0.834	0.601	0.869	1.004	0.513	1.134	1.287	1.260	1.349	0.915	1.072	1.397	1.294	0.986	0.945	0.898	0.652	1.873	1.641	1.847	1.382	1.515	0.734	0.967	0.613	0.698	0.915
Fumarate	0.050	0.062	0.040	0.072	0.019	0.022	0.051	0.045	0.044	0.070	0.057	0.080	0.069	0.061	0.027	0.066	0.056	0.037	0.046	0.032	0.064	0.046	0.096	0.045	0.055	0.048	0.047
GTP	0.516	0.653	0.456	0.539	0.475	0.540	0.562	0.465	0.417	0.432	0.380	0.494	0.399	0.312	0.314	0.381	0.370	0.441	0.330	0.391	0.339	0.371	0.257	0.290	0.393	0.289	0.311
Glucose	53.472	52.446	37.949	46.338	28.384	77.395	58.333	70.239	70.752	62.437	57.509	56.749	58.930	33.293	32.774	33.655	24.856	55.581	60.525	57.295	59.769	66.360	60.625	71.850	66.082	71.700	74.059
Glucose-6-phosphate	2.894	2.599	2.447	2.463	3.523	3.605	4.028	5.593	3.774	5.955	5.127	4.667	5.325	2.719	2.381	2.342	2.525	1.525	1.699	1.487	1.622	1.778	6.825	5.188	3.763	4.972	4.350
Glutamate	3.126	3.082	2.998	3.199	3.647	3.250	3.397	3.831	3.310	4.633	2.637	4.232	2.853	2.483	1.859	2.252	2.554	3.452	2.483	3.096	2.655	3.294	2.666	2.444	2.797	2.806	2.552
Glutamine	2.203	2.126	2.325	2.363	3.220	2.898	2.952	2.985	3.175	6.901	5.606	7.889	3.444	1.976	1.711	2.102	1.882	6.728	6.515	8.798	7.694	9.440	8.303	7.784	7.906	8.406	7.641
Glutathione	6.468	7.106	5.075	6.474	9.698	11.231	11.326	8.740	8.008	15.129	12.511	11.591	11.631	4.381	4.276	5.042	4.869	7.290	7.754	7.611	7.356	8.528	10.516	12.708	13.673	10.471	10.253
Glycerol	1.743	1.955	2.420	1.822	2.173	2.011	1.796	2.028	1.966	2.222	1.925	2.375	2.201	1.236	1.096	1.246	1.361	2.201	2.452	1.452	1.363	1.228	1.863	1.387	1.445	1.615	1.130
Glycolate	0.625	0.829	0.566	0.884	0.868	0.742	0.736	0.746	0.706	0.453	0.691	0.708	0.499	0.605	0.368	0.628	0.485	0.956	0.920	0.924	0.801	0.795	0.604	0.794	0.875	0.698	0.684
Histidine	0.031	0.027	0.042	0.028	0.032	0.022	0.029	0.023	0.020	0.074	0.067	0.065	0.062	0.026	0.042	0.036	0.043	0.015	0.022	0.016	0.014	0.019	0.031	0.017	0.009	0.010	0.023
Hypoxanthine	0.261	0.238	0.319	0.324	0.276	0.352	0.201	0.277	0.296	0.242	0.184	0.267	0.165	0.220	0.214	0.219	0.243	0.260	0.221	0.223	0.349	0.311	0.183	0.244	0.198	0.159	0.197
IMP	0.458	0.463	0.321	0.366	0.402	0.349	0.413	0.450	0.347	0.336	0.287	0.448	0.425	0.379	0.291	0.333	0.302	0.373	0.277	0.357	0.317	0.348	0.274	0.367	0.249	0.279	0.274
Inosine	0.112	0.109	0.100	0.104	0.134	0.143	0.101	0.176	0.091	0.138	0.081	0.073	0.111	0.110	0.089	0.117	0.089	0.118	0.108	0.097	0.088	0.135	0.077	0.082	0.116	0.105	0.104
Isobutyrate	0.087	0.119	0.088	0.111	0.140	0.110	0.101	0.125	0.121	0.140	0.129	0.128	0.146	0.118	0.119	0.126	0.138	0.147	0.123	0.139	0.124	0.142	0.088	0.086	0.090	0.081	0.087
Isoleucine	0.561	0.458	0.493	0.578	0.839	0.798	0.653	0.702	0.516	0.482	0.510	0.509	0.447	0.385	0.321	0.408	0.344	0.482	0.506	0.437	0.410	0.420	0.527	0.493	0.426	0.410	0.370
Lactate	11.234	12.938	10.086	12.900	11.081	16.827	14.094	15.458	15.595	12.519	18.932	17.021	15.794	8.591	5.287	7.547	5.311	8.494	10.475	7.349	7.578	9.538	15.948	24.689	24.685	21.848	30.502
Leucine	1.327	0.911	0.947	1.057	1.402	1.436	1.213	1.436	0.958	1.081	1.040	1.028	0.895	0.843	0.581	0.850	0.652	0.948	0.812	0.863	0.788	0.802	0.922	0.901	0.894	0.833	0.763
Lysine	1.116	0.688	1.124	0.693	0.892	1.131	1.038	1.202	0.891	1.075	1.076	0.875	0.987	0.784	0.721	0.910	0.790	0.737	0.873	0.940	0.797	0.880	1.005	0.973	0.833	0.731	0.838
Malate	0.712	0.488	0.478	0.809	0.714	0.794	1.140	0.841	1.349	1.910	1.533	1.248	1.293	0.872	0.828	0.700	0.646	1.085	1.111	0.966	1.225	1.224	1.807	1.586	1.699	1.401	0.980
Maltose	0.708	0.438	0.259	0.675	0.412	0.608	1.094	1.128	0.442	1.196	0.677	0.927	0.878	0.409	0.378	0.417	0.275	0.610	0.638	0.606	0.669	0.577	1.227	0.911	1.385	1.644	1.225
Mannitol	1.265	1.656	1.597	1.413	2.203	2.346	2.385	2.212	2.923	2.348	2.089	1.588	1.805	3.843	3.899	4.483	3.367	1.746	1.917	1.732	1.660	1.731	1.600	1.769	1.945	1.937	2.098
Mannose	0.275	0.191	0.137	0.279	0.143	0.288	0.282	0.304	0.290	0.379	0.269	0.285	0.314	0.265	0.259	0.324	0.269	0.411	0.356	0.380	0.406	0.408	0.440	0.341	0.441	0.432	0.441
NAD+	0.772	1.045	0.896	0.783	0.629	1.013	0.853	0.731	0.845	0.700	0.896	0.970	1.123	0.497	0.675	0.607	0.459	0.647	0.650	0.388	0.585	0.641	0.577	0.851	0.565	0.633	0.731
NADH	0.114	0.178	0.113	0.120	0.329	0.338	0.202	0.148	0.298	0.085	0.061	0.096	0.071	0.065	0.062	0.042	0.036	0.197	0.189	0.174	0.172	0.193	0.031	0.036	0.031	0.034	0.034
NADP+	0.317	0.267	0.133	0.303	0.250	0.396	0.337	0.340	0.222	0.292	0.272	0.231	0.244	0.208	0.225	0.234	0.197	0.349	0.163	0.280	0.140	0.292	0.174	0.183	0.135	0.213	0.257
NADPH	0.149	0.151	0.124	0.118	0.088	0.084	0.077	0.078	0.093	0.093	0.113	0.164	0.087	0.061	0.034	0.057	0.049	0.102	0.113	0.068	0.093	0.070	0.130	0.140	0.142	0.167	0.168
Niacinamide	0.178	0.168	0.173	0.282	0.182	0.120	0.180	0.203	0.196	0.238	0.271	0.368	0.317	0.222	0.126	0.294	0.207	0.158	0.174	0.175	0.184	0.201	0.238	0.239	0.271	0.265	0.194
Nicotinic acid adenine dinucleotide	0.025	0.037	0.024	0.041	0.031	0.023	0.035	0.022	0.038	0.035	0.024	0.014	0.016	0.037	0.025	0.030	0.036	0.016	0.021	0.021	0.026	0.032	0.019	0.025	0.011	0.016	0.015
O-Acetylcarnitine	0.101	0.106	0.080	0.129	0.132	0.153	0.183	0.133	0.123	0.121	0.146	0.142	0.187	0.134	0.123	0.147	0.141	0.171	0.182	0.233	0.215	0.210	0.261	0.306	0.259	0.260	0.212
O-Phosphocholine	0.712	0.851	0.761	1.238	0.508	0.585	0.590	0.461	0.548	0.397	0.431	0.289	0.392	1.306	1.153	1.420	1.128	0.305	0.389	0.338	0.372	0.407	0.673	0.788	0.884	0.821	0.870
O-Phosphoethanolamine	1.213	1.450	1.296	1.230	2.757	2.414	2.846	2.745	2.405	2.678	2.312	2.736	2.724	2.711	2.466	2.667	2.505	3.131	2.764	3.314	2.677	2.822	2.803	2.492	2.825	3.068	2.812
Oxypurinol	0.458	0.426	0.442	0.464	0.710	0.996	0.735	0.887	0.665	0.432	0.696	0.284	0.313	0.489	0.452	0.505	0.456	0.982	0.983	0.909	0.519	0.569	0.718	1.111	0.787	1.122	1.221
Phenylalanine	0.209	0.173	0.173	0.155	0.187	0.253	0.236	0.234	0.200	0.195	0.218	0.189	0.189	0.132	0.105	0.171	0.121	0.158	0.170	0.149	0.137	0.150	0.203	0.215	0.178	0.169	0.177
S-Adenosylhomocysteine	0.176	0.186	0.150	0.191	0.167	0.202	0.198	0.180	0.204	0.169	0.205	0.162	0.168	0.147	0.099	0.159	0.111	0.161	0.156	0.122	0.132	0.144	0.103	0.167	0.112	0.114	0.140
Saccharopine	1.996	1.762	1.241	1.154	1.352	1.242	1.456	1.201	1.216	1.262	1.476	1.319	1.293	1.238	0.985	1.306	0.941	1.475	1.016	1.078	1.701	1.731	1.343	1.076	1.281	1.552	1.148
Serine	1.226	2.198	1.310	1.375	1.666	1.792	1.496	1.601	1.357	2.089	1.601	2.368	1.703	1.389	1.144	1.216	1.416	1.914	2.338	2.461	2.126	2.530	1.357	2.184	2.555	1.494	1.688
Succinate	2.580	2.834	2.128	2.607	2.245	2.543	2.397	2.580	2.244	3.487	2.494	2.900	2.531	1.499	1.195	1.291	1.384	2.189	2.261	1.875	1.927	2.187	3.061	3.090	2.916	3.110	2.531
Threonine	2.783	2.864	3.250	2.747	2.983	3.910	3.154	3.732	2.887	3.063	2.761	3.049	3.265	2.240	1.999	2.090	2.302	2.534	2.618	2.248	2.101	2.293	2.866	2.652	3.288	3.610	3.910
Trimethylamine	0.122	0.101	0.082	0.109	0.128	0.136	0.152	0.150	0.159	0.141	0.133	0.127	0.103	0.073	0.121	0.096	0.079	0.123	0.116	0.071	0.088	0.108	0.048	0.047	0.037	0.042	0.029
Trimethylamine N-oxide	2.143	2.089	1.792	1.761	0.703	0.732	0.712	0.828	0.702	0.492	0.799	0.688	0.486	1.277	1.240	1.123	1.282	1.004	0.736	0.633	0.784	0.734	0.595	0.750	0.733	0.620	0.856
Tryptophan	0.072	0.054	0.053	0.076	0.069	0.064	0.065	0.078	0.065	0.076	0.059	0.072	0.073	0.043	0.034	0.060	0.049	0.063	0.055	0.064	0.066	0.065	0.064	0.061	0.056	0.059	0.051
UDP-N-Acetylglucosamine	0.366	0.349	0.310	0.261	0.248	0.177	0.153	0.152	0.119	0.183	0.184	0.223	0.246	0.324	0.179	0.369	0.226	0.097	0.165	0.107	0.119	0.130	0.181	0.302	0.360	0.133	0.188
UDP-galactose	0.758	0.656	0.427	0.583	0.249	0.386	0.407	0.545	0.427	0.483	0.459	0.521	0.569	0.301	0.361	0.363	0.344	0.625	0.427	0.595	0.438	0.349	0.420	0.445	0.561	0.503	0.489
UDP-glucose	0.211	0.332	0.226	0.213	0.329	0.346	0.341	0.338	0.327	0.262	0.246	0.372	0.286	0.279	0.196	0.363	0.334	0.444	0.506	0.412	0.359	0.393	0.253	0.413	0.571	0.421	0.291
UDP-glucuronate	0.172	0.181	0.228	0.195	0.129	0.146	0.135	0.177	0.135	0.221	0.159	0.187	0.271	0.271	0.165	0.123	0.151	0.235	0.142	0.200	0.218	0.160	0.220	0.328	0.306	0.282	0.329
Uridine	0.230	0.458	0.237	0.343	0.429	0.573	0.403	0.553	0.502	0.497	0.508	0.317	0.326	0.132	0.106	0.138	0.121	0.317	0.283	0.229	0.192	0.200	0.263	0.211	0.288	0.258	0.265
Valine	1.298	0.757	0.759	0.909	1.059	1.185	0.965	0.937	0.823	0.767	0.971	0.860	0.824	0.639	0.453	0.688	0.413	0.688	0.605	0.614	0.609	0.599	0.791	0.722	0.552	0.554	0.532
myo-Inositol	0.623	0.921	0.865	0.889	0.929	0.881	0.691	0.965	0.690	0.650	0.574	0.855	0.903	0.692	0.643	0.664	0.666	0.861	0.973	0.675	0.586	0.706	0.686	0.766	0.765	0.793	0.572
sn-Glycero-3-phosphocholine	0.994	0.864	1.093	0.845	0.886	0.786	0.994	0.897	0.810	0.543	0.560	0.500	0.534	1.169	1.169	1.577	1.144	1.403	1.080	1.555	1.179	1.296	0.455	0.376	0.353	0.394	0.276
β-Alanine	2.526	2.782	2.522	2.380	1.525	1.774	1.428	2.118	1.651	2.647	1.699	1.970	2.358	2.554	2.554	3.402	2.689	2.110	2.048	1.729	1.935	1.740	1.864	1.994	1.748	1.842	1.772
τ-Methylhistidine	0.416	0.384	0.458	0.455	0.315	0.418	0.506	0.443	0.391	0.448	0.604	0.483	0.447	0.409	0.295	0.375	0.587	0.714	0.515	0.529	0.656	0.602	0.510	0.753	0.495	0.473	0.709
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID	KEGG ID
1,3-Diaminopropane	428	C00986
2-Oxobutyrate	51	C00026
3-Hydroxybutyrate	441	C01089
4-Hydroxyphenylacetate	127	C00642
ADP	6022	C00008
AMP	6083	C00020
ATP	5957	C00002
Adenosine	60961	C00212
Alanine	5950	C00041
Allantoin	204	C01551
Arginine	6322	C00062
Aspartate	5960	C00049
Betaine	247	C00719
Carnitine	10917	C00318
Cholate	221493	C00695
Choline	305	C00114
Citrate	311	C00158
Creatine	586	C00300
Creatine phosphate	587	C02305
Creatinine	588	C00791
Ethanolamine	700	C00189
Fumarate	284	C00058
GTP	6830	C00044
Glucose	5793	C00031
Glucose-6-phosphate	5958	C00092
Glutamate	33032	C00025
Glutamine	5961	C00064
Glutathione	124886	C00051
Glycerol	753	C00116
Glycolate	757	C00160
Histidine	6274	C00135
Hypoxanthine	790	C00262
IMP	8582	C00130
Inosine	6021	C00294
Isobutyrate	6590	C02632
Isoleucine	6306	C00407
Lactate	107689	C00186
Leucine	6106	C00123
Lysine	5962	C00047
Malate	222656	C00149
Maltose	439186	C00208
Mannitol	6251	C00392
Mannose	18950	C00159
NAD+	5893	C00003
NADH	439153	C00004
NADP+	5886	C00006
NADPH	5884	C00005
Niacinamide	936	C00153
Nicotinic acid adenine dinucleotide	165490	C00857
O-Acetylcarnitine	18230	C02571
O-Phosphocholine	1014	C00588
O-Phosphoethanolamine	1015	C00346
Oxypurinol	4644	C07599
Phenylalanine	6140	C00079
S-Adenosylhomocysteine	439155	C00021
Saccharopine	160556	C00449
Serine	5951	C00065
Succinate	1110	C00042
Threonine	6288	C00188
Trimethylamine	1146	C00565
Trimethylamine N-oxide	1145	C01104
Tryptophan	6305	C00078
UDP-N-Acetylglucosamine	445675	C00043
UDP-galactose	18069	C00052
UDP-glucose	8629	C00029
UDP-glucuronate	17473	C00167
Uridine	6029	C00299
Valine	6287	C00183
myo-Inositol	892	C00137
sn-Glycero-3-phosphocholine	439285	C00670
β-Alanine	239	C00099
τ-Methylhistidine	92105	C01152
METABOLITES_END
#END