#METABOLOMICS WORKBENCH Jianzhi.Hu@pnnl.gov_20160815_220847 DATATRACK_ID:703 STUDY_ID:ST000480 ANALYSIS_ID:AN000746 PROJECT_ID:PR000365
VERSION             	1
CREATED_ON             	August 23, 2016, 10:59 am
#PROJECT
PR:PROJECT_TITLE                 	NMR based quantitative metabolomics studies of heart and lung from mouse exposed
PR:PROJECT_TITLE                 	to whole body high dose gamma and proton radiation
PR:PROJECT_SUMMARY               	Tissue extracts from ionizing readiation exposed mouse lung and controls were
PR:PROJECT_SUMMARY               	compared via NMR based metabolomic analysis
PR:INSTITUTE                     	Pacific Northwest National Laboratory
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)5093716544
#STUDY
ST:STUDY_TITLE                   	NMR based quantitative metabolomics studies of heart and lung from mouse exposed
ST:STUDY_TITLE                   	to whole body high dose gamma and proton radiation
ST:STUDY_SUMMARY                 	Tissue extracts from ionizing readiation exposed mouse lung and controls were
ST:STUDY_SUMMARY                 	compared via NMR based metabolomic analysis
ST:INSTITUTE                     	Pacific Northwest National Laboratory
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 to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G042	days post to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G043	days post to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G044	days post to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G341	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G342	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G343	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G344	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G345	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G741	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G742	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G743	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G744	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G011	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G012	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G013	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G014	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G311	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G312	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G313	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G314	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G315	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	P311	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P312	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P313	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P314	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P315	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
#COLLECTION
CO:COLLECTION_SUMMARY            	Lungs 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            	lung tissue was homogenized by a Tissue Tearsor (Model 985-370, BioSpec Product,
SP:SAMPLEPREP_SUMMARY            	Inc.) in ice-cold after adding 4 ml MeOH and 0.85 ml deionized H2O per gram of
SP:SAMPLEPREP_SUMMARY            	liver tissue, followed by vortexing the mixture and then 2 ml chloroform per
SP:SAMPLEPREP_SUMMARY            	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 600
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	600MHz
#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
3-Hydroxybutyrate	1.964	2.004	2.012	2.031	2.008	1.973	1.856	1.611	1.725	0.381	0.359	0.314	0.321	1.796	1.785	1.699	1.764	1.274	1.448	1.530	1.527	1.176	0.327	0.321	0.255	0.307	0.283
4-Hydroxyphenylacetate	0.090	0.112	0.098	0.109	0.202	0.175	0.180	0.209	0.175	0.275	0.272	0.262	0.252	0.095	0.088	0.090	0.095	0.162	0.150	0.159	0.155	0.169	0.163	0.160	0.165	0.208	0.193
ADP	0.802	0.791	0.896	0.879	0.619	0.717	0.554	0.596	0.725	0.660	0.557	0.631	0.559	0.701	0.773	0.701	0.788	0.942	0.803	0.726	1.101	0.954	0.605	0.641	0.537	0.618	0.693
AMP	0.155	0.140	0.187	0.128	0.093	0.095	0.097	0.100	0.114	0.204	0.160	0.191	0.155	0.177	0.173	0.163	0.199	0.102	0.098	0.074	0.075	0.077	0.165	0.174	0.149	0.168	0.196
ATP	1.218	1.205	1.231	1.199	0.538	0.624	0.433	0.419	0.555	0.785	0.732	0.848	0.724	1.076	1.052	0.927	1.006	0.834	0.692	0.725	0.721	0.726	1.060	1.123	0.955	1.083	0.914
Adenosine	0.122	0.112	0.127	0.086	0.085	0.088	0.080	0.073	0.085	0.090	0.088	0.134	0.152	0.097	0.101	0.113	0.108	0.105	0.079	0.064	0.085	0.108	0.167	0.127	0.082	0.155	0.100
Alanine	2.538	2.513	2.508	2.454	2.947	2.299	2.329	3.054	2.717	4.818	4.867	4.663	4.166	2.504	2.202	2.237	2.662	2.663	2.688	2.501	2.703	2.594	3.050	2.798	2.763	3.198	3.323
Alloisoleucine	0.486	0.430	0.500	0.365	0.452	0.402	0.419	0.450	0.395	0.520	0.630	0.541	0.528	0.459	0.365	0.356	0.510	0.382	0.384	0.309	0.308	0.336	0.435	0.455	0.415	0.476	0.425
Anserine	0.033	0.034	0.045	0.049	0.045	0.040	0.029	0.030	0.035	0.037	0.031	0.041	0.034	0.036	0.030	0.035	0.035	0.034	0.039	0.034	0.030	0.040	0.036	0.027	0.025	0.026	0.031
Arginine	1.623	1.583	1.657	1.491	1.943	1.716	1.532	1.550	1.640	1.700	1.600	1.750	1.592	1.275	1.397	1.374	1.410	1.948	1.871	1.706	1.700	1.652	1.738	1.877	1.551	1.659	1.799
Ascorbate	3.272	3.209	2.740	2.848	2.632	3.052	2.646	2.721	2.598	2.980	2.745	3.123	2.780	3.006	2.825	2.790	2.846	3.548	3.351	3.199	3.728	2.992	2.961	3.136	2.809	3.026	3.515
Aspartate	3.695	3.622	3.694	3.255	2.970	2.566	2.765	3.242	3.275	3.475	4.028	4.074	3.528	3.389	3.267	2.718	2.964	3.526	3.885	3.427	4.050	3.543	4.829	4.327	4.470	4.804	4.016
Betaine	0.302	0.322	0.306	0.320	0.308	0.320	0.324	0.349	0.333	0.272	0.270	0.304	0.288	0.333	0.326	0.306	0.309	0.324	0.315	0.314	0.337	0.306	0.335	0.306	0.348	0.350	0.304
Choline	1.121	1.010	1.129	1.110	1.187	1.277	1.184	1.200	1.291	1.198	1.176	1.285	1.001	0.861	0.882	0.888	0.890	1.412	1.360	1.476	1.426	1.252	1.208	1.345	1.121	1.262	1.423
Citrate	0.633	0.699	0.800	0.797	0.671	0.677	0.635	0.682	0.696	0.701	0.588	0.699	0.595	0.749	0.733	0.650	0.669	1.050	0.825	0.827	1.007	0.852	0.489	0.466	0.490	0.518	0.500
Creatine	2.029	2.010	2.007	1.992	3.243	2.252	2.234	3.204	2.224	2.189	2.548	2.259	2.464	2.054	1.906	1.707	1.901	1.767	1.605	1.509	1.546	1.913	1.798	1.650	1.600	1.680	1.819
Creatine phosphate	0.920	0.986	0.969	1.041	0.691	0.817	0.710	0.763	0.821	0.663	0.602	0.631	0.601	1.314	1.284	1.209	1.325	1.300	1.215	1.357	1.185	1.107	0.544	0.576	0.563	0.556	0.645
Creatinine	0.512	0.514	0.655	0.687	0.531	0.592	0.556	0.564	0.526	0.634	0.442	0.423	0.557	0.643	0.531	0.548	0.583	0.628	0.593	0.715	0.725	0.672	0.585	0.589	0.599	0.615	0.619
Cytidine	0.032	0.035	0.038	0.032	0.026	0.028	0.033	0.025	0.030	0.039	0.023	0.038	0.028	0.031	0.030	0.029	0.033	0.028	0.020	0.019	0.020	0.024	0.030	0.032	0.025	0.029	0.031
Fumarate	0.038	0.055	0.057	0.054	0.044	0.044	0.046	0.047	0.042	0.052	0.039	0.059	0.032	0.045	0.038	0.032	0.048	0.043	0.038	0.056	0.051	0.046	0.028	0.030	0.026	0.027	0.028
GTP	0.150	0.150	0.162	0.159	0.373	0.264	0.369	0.397	0.321	0.413	0.312	0.412	0.320	0.181	0.184	0.190	0.192	0.190	0.170	0.171	0.186	0.192	0.419	0.416	0.459	0.461	0.408
Glucose	4.603	5.929	5.152	4.969	6.055	5.772	6.800	5.218	6.782	7.267	8.166	7.261	8.972	6.982	6.982	6.084	5.280	7.404	7.483	6.800	7.185	6.667	7.062	6.395	6.193	7.441	5.806
Glutamate	5.912	6.613	6.547	5.948	5.254	4.800	4.537	5.216	5.586	5.271	5.134	5.840	4.940	4.938	5.012	4.755	4.858	5.323	5.539	5.215	5.939	5.413	7.006	6.007	6.132	6.954	5.693
Glutamine	3.991	4.149	4.289	3.843	3.586	3.734	3.601	4.030	3.843	3.965	4.404	4.229	3.967	4.045	3.726	3.599	3.656	4.410	4.725	4.407	4.613	4.413	3.846	3.898	3.838	4.361	4.099
Glycerol	1.211	1.147	1.255	1.284	1.060	1.011	1.096	1.006	1.068	1.170	1.058	1.171	0.965	1.216	1.238	1.162	1.357	1.316	1.182	1.350	1.378	1.325	1.114	1.018	1.014	1.011	1.120
Glycine	7.703	7.724	7.547	7.728	7.123	5.783	5.857	7.485	6.512	8.048	7.774	9.416	7.453	7.720	7.044	6.950	7.845	8.101	8.093	7.823	7.390	6.996	8.482	6.993	6.772	8.477	8.081
Histidine	0.041	0.034	0.030	0.031	0.020	0.021	0.018	0.020	0.024	0.024	0.021	0.023	0.026	0.052	0.060	0.061	0.049	0.026	0.036	0.023	0.030	0.031	0.024	0.026	0.025	0.035	0.032
Hypoxanthine	0.129	0.135	0.118	0.136	0.066	0.076	0.065	0.089	0.090	0.105	0.080	0.080	0.098	0.105	0.105	0.107	0.131	0.111	0.082	0.088	0.109	0.112	0.073	0.071	0.053	0.070	0.063
IMP	0.217	0.184	0.197	0.213	0.102	0.113	0.111	0.133	0.096	0.044	0.031	0.041	0.034	0.199	0.174	0.189	0.176	0.190	0.112	0.111	0.116	0.110	0.036	0.041	0.032	0.036	0.046
Inosine	0.008	0.007	0.008	0.008	0.006	0.007	0.006	0.006	0.008	0.008	0.006	0.007	0.006	0.010	0.007	0.007	0.008	0.007	0.007	0.007	0.010	0.010	0.006	0.007	0.006	0.006	0.007
Isobutyrate	0.060	0.071	0.071	0.058	0.052	0.048	0.048	0.049	0.054	0.039	0.052	0.049	0.052	0.064	0.059	0.062	0.060	0.066	0.056	0.052	0.051	0.055	0.040	0.047	0.036	0.046	0.052
Isocitrate	1.909	2.006	1.978	2.001	4.398	4.252	4.214	4.476	4.748	2.987	2.715	2.947	2.678	2.057	2.065	2.040	1.923	4.376	4.427	4.149	4.168	4.435	3.522	3.310	3.314	3.800	3.490
Isoleucine	0.319	0.319	0.330	0.259	0.302	0.268	0.317	0.283	0.273	0.264	0.302	0.293	0.317	0.308	0.239	0.239	0.251	0.214	0.258	0.229	0.221	0.217	0.267	0.246	0.225	0.240	0.224
Lactate	5.302	7.577	6.671	5.982	6.570	5.232	6.143	6.591	5.347	10.176	10.756	10.833	9.364	6.974	5.717	4.855	6.893	6.308	7.081	5.922	7.052	5.643	5.171	5.435	4.875	5.857	5.850
Lysine	1.004	1.062	0.957	0.834	0.980	1.040	0.980	1.106	1.031	1.169	1.156	0.947	1.252	0.892	0.869	0.885	0.860	1.051	1.018	0.999	0.988	0.867	1.076	0.817	0.754	0.866	0.777
Methionine	0.209	0.217	0.208	0.227	0.528	0.398	0.476	0.555	0.397	0.750	0.589	0.703	0.602	0.197	0.193	0.181	0.221	0.192	0.218	0.204	0.268	0.277	0.568	0.568	0.720	0.738	0.625
NAD+	0.411	0.413	0.413	0.401	0.360	0.396	0.377	0.394	0.377	0.307	0.278	0.313	0.296	0.285	0.285	0.276	0.310	0.357	0.365	0.354	0.392	0.352	0.301	0.302	0.297	0.332	0.258
NADH	0.044	0.055	0.055	0.046	0.060	0.071	0.060	0.087	0.056	0.062	0.063	0.063	0.064	0.048	0.042	0.053	0.063	0.056	0.051	0.045	0.047	0.040	0.043	0.033	0.048	0.054	0.053
NADP+	0.090	0.108	0.115	0.098	0.082	0.071	0.102	0.107	0.097	0.117	0.074	0.109	0.085	0.072	0.076	0.073	0.078	0.117	0.092	0.094	0.112	0.118	0.077	0.085	0.096	0.078	0.094
Niacinamide	0.130	0.129	0.137	0.130	0.144	0.103	0.118	0.125	0.101	0.145	0.115	0.147	0.117	0.153	0.109	0.109	0.132	0.134	0.133	0.102	0.102	0.127	0.135	0.095	0.105	0.131	0.144
O-Phosphocholine	0.878	0.855	1.067	0.956	0.675	0.632	0.913	0.982	0.997	1.213	1.423	1.398	1.275	0.830	0.923	0.925	0.802	0.808	0.706	0.684	0.901	0.929	1.358	1.161	1.203	1.387	1.118
Oxypurinol	9.013	9.014	9.357	9.497	10.083	11.941	10.345	12.122	12.006	11.766	10.361	11.036	10.668	9.098	9.447	8.962	9.122	9.450	9.996	10.511	13.009	13.541	10.317	9.871	10.662	8.918	10.691
Phenylalanine	0.139	0.157	0.165	0.142	0.199	0.163	0.193	0.186	0.159	0.220	0.229	0.217	0.222	0.151	0.129	0.126	0.150	0.189	0.165	0.171	0.162	0.160	0.145	0.164	0.145	0.174	0.143
Serine	3.105	3.111	3.098	3.153	4.113	4.070	3.717	3.709	4.002	4.017	4.047	4.040	4.177	3.123	2.802	2.780	3.163	3.336	3.311	3.430	3.554	3.955	4.269	4.252	4.147	4.489	4.401
Taurine	13.938	14.681	13.789	14.696	12.952	10.118	10.035	13.679	13.101	12.103	10.152	11.859	11.326	14.554	12.584	12.026	13.385	16.750	15.729	16.550	14.105	13.677	11.940	9.280	9.744	12.043	10.819
Threonine	2.217	2.406	2.569	2.483	2.700	2.215	2.116	2.722	2.278	1.695	2.213	2.472	2.835	2.442	2.351	2.379	2.558	1.930	2.001	2.205	1.851	1.960	3.225	2.568	2.405	3.254	3.041
Thymidine	0.014	0.015	0.013	0.015	0.006	0.007	0.012	0.011	0.010	0.017	0.012	0.027	0.014	0.014	0.014	0.014	0.019	0.015	0.010	0.010	0.010	0.017	0.010	0.012	0.010	0.017	0.017
Trimethylamine	0.019	0.019	0.018	0.019	0.021	0.020	0.021	0.020	0.021	0.022	0.023	0.025	0.022	0.019	0.023	0.020	0.021	0.019	0.019	0.021	0.029	0.024	0.025	0.027	0.023	0.024	0.025
Trimethylamine N-oxide	0.537	0.610	0.611	0.553	0.867	0.616	0.909	0.711	0.624	0.730	0.791	0.777	0.744	0.491	0.480	0.452	0.450	0.601	0.562	0.534	0.609	0.518	0.798	0.735	0.684	0.759	0.679
Tryptophan	0.084	0.112	0.111	0.095	0.123	0.102	0.113	0.118	0.122	0.140	0.130	0.137	0.134	0.095	0.080	0.088	0.109	0.117	0.117	0.083	0.097	0.101	0.084	0.112	0.082	0.113	0.114
UDP-glucuronate	0.558	0.556	0.555	0.557	0.402	0.411	0.485	0.513	0.462	0.461	0.418	0.480	0.412	0.510	0.518	0.514	0.551	0.736	0.496	0.615	0.497	0.531	0.492	0.350	0.355	0.491	0.334
Uracil	0.041	0.042	0.036	0.031	0.039	0.026	0.036	0.028	0.024	0.050	0.053	0.058	0.041	0.030	0.020	0.018	0.028	0.026	0.034	0.021	0.025	0.026	0.015	0.020	0.013	0.015	0.023
Uridine	0.028	0.044	0.040	0.023	0.031	0.026	0.021	0.052	0.022	0.044	0.072	0.063	0.049	0.041	0.023	0.029	0.034	0.033	0.036	0.026	0.036	0.028	0.015	0.016	0.024	0.026	0.026
Valine	0.590	0.602	0.679	0.501	0.607	0.537	0.586	0.574	0.572	0.718	0.844	0.733	0.767	0.598	0.450	0.411	0.428	0.424	0.450	0.448	0.384	0.396	0.500	0.511	0.422	0.516	0.493
Xanthine	0.125	0.119	0.143	0.133	0.139	0.166	0.138	0.174	0.167	0.168	0.128	0.126	0.130	0.149	0.150	0.113	0.112	0.190	0.197	0.184	0.230	0.238	0.107	0.114	0.095	0.134	0.156
myo-Inositol	2.584	2.534	2.610	2.518	2.219	2.061	2.377	2.266	2.048	2.030	1.545	2.039	1.649	2.224	2.174	1.807	1.863	2.792	2.538	2.379	2.985	2.669	1.756	1.714	1.890	1.599	1.917
sn-Glycero-3-phosphocholine	5.034	4.578	5.109	4.311	4.263	4.208	4.721	4.661	4.782	4.653	3.949	4.650	4.284	4.122	4.198	4.292	4.374	4.124	3.950	4.361	4.095	3.987	4.562	4.302	4.263	4.869	4.693
τ-Methylhistidine	0.098	0.120	0.128	0.091	0.148	0.120	0.140	0.120	0.116	0.134	0.133	0.138	0.142	0.130	0.095	0.097	0.128	0.139	0.097	0.095	0.082	0.121	0.100	0.096	0.096	0.105	0.122
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID	KEGG ID
3-Hydroxybutyrate	441	C01089
4-Hydroxyphenylacetate	127	C00642
ADP	6022	C00008
AMP	6083	C00020
ATP	5957	C00002
Adenosine	60961	C00212
Alanine	5950	C00041
Alloisoleucine	99288
Anserine	112072	C01262
Arginine	6322	C00062
Ascorbate	5785	C00072
Aspartate	5960	C00049
Betaine	247	C00719
Choline	305	C00114
Citrate	311	C00158
Creatine	586	C00300
Creatine phosphate	587	C02305
Creatinine	588	C00791
Cytidine	6175	C00475
Fumarate	284	C00058
GTP	6830	C00044
Glucose	5793	C00031
Glutamate	33032	C00025
Glutamine	5961	C00064
Glycerol	753	C00116
Glycine	750	C00037
Histidine	6274	C00135
Hypoxanthine	790	C00262
IMP	8582	C00130
Inosine	6021	C00294
Isobutyrate	6590	C02632
Isocitrate	439238	C00451
Isoleucine	6306	C00407
Lactate	107689	C00186
Lysine	5962	C00047
Methionine	6137	C00073
NAD+	5893	C00003
NADH	439153	C00004
NADP+	5886	C00006
Niacinamide	936	C00153
O-Phosphocholine	1014	C00588
Oxypurinol	4644	C07599
Phenylalanine	6140	C00079
Serine	5951	C00065
Taurine	1123	C00245
Threonine	6288	C00188
Thymidine	5789	C00214
Trimethylamine	1146	C00565
Trimethylamine N-oxide	1145	C01104
Tryptophan	6305	C00078
UDP-glucuronate	17473	C00167
Uracil	1174	C00106
Uridine	6029	C00299
Valine	6287	C00183
Xanthine	1188	C00385
myo-Inositol	892	C00137
sn-Glycero-3-phosphocholine	439285	C00670
τ-Methylhistidine	92105	C01152
METABOLITES_END
#END