#METABOLOMICS WORKBENCH zelinfu_20191216_135216 DATATRACK_ID:1871 STUDY_ID:ST001291 ANALYSIS_ID:AN002146 PROJECT_ID:PR000873
VERSION             	1
CREATED_ON             	December 17, 2019, 3:59 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic study of disease progression in scrapie prion infected mice
PR:PROJECT_TYPE                  	NMR quantitative analysis
PR:PROJECT_SUMMARY               	NMR spectroscopy on brain extracts from scrapie prion infected mice
PR:INSTITUTE                     	University of Alberta
PR:DEPARTMENT                    	Biochemistry
PR:LABORATORY                    	Brian D. Sykes
PR:LAST_NAME                     	Fu
PR:FIRST_NAME                    	Zelin
PR:ADDRESS                       	116 St & 85 Ave Edmonton AB T6G 2R3
PR:EMAIL                         	zelin2@ualberta.ca
PR:PHONE                         	780-492-3006
#STUDY
ST:STUDY_TITLE                   	Metabolomic study of disease progression in scrapie prion infected (RML) mice
ST:STUDY_TYPE                    	Timecourse experiment
ST:STUDY_SUMMARY                 	We used NMR spectroscopy to investigate metabolic perturbations in the brains of
ST:STUDY_SUMMARY                 	RML infected mice along the progression of prion disease at 30, 60, 90, 120, and
ST:STUDY_SUMMARY                 	125 days post-inoculation.
ST:INSTITUTE                     	University of Alberta
ST:DEPARTMENT                    	Biochemistry
ST:LAST_NAME                     	Fu
ST:FIRST_NAME                    	Zelin
ST:ADDRESS                       	116 St & 85 Ave, Edmonton, AB T6G 2R3
ST:EMAIL                         	zelin2@ualberta.ca
ST:PHONE                         	780-492-3006
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#FACTORS
#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           	-	82609	Inocula:RML | Timepoint:30 dpi	RAW_FILE_NAME=82609_2-12.cnx
SUBJECT_SAMPLE_FACTORS           	-	82610	Inocula:RML | Timepoint:30 dpi	RAW_FILE_NAME=82610_3-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82611	Inocula:RML | Timepoint:30 dpi	RAW_FILE_NAME=82611_5-9.cnx
SUBJECT_SAMPLE_FACTORS           	-	82625	Inocula:RML | Timepoint:30 dpi	RAW_FILE_NAME=82625_5-13.cnx
SUBJECT_SAMPLE_FACTORS           	-	82652	Inocula:RML | Timepoint:30 dpi	RAW_FILE_NAME=82652_1-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82653	Inocula:RML | Timepoint:30 dpi	RAW_FILE_NAME=82653_5-8.cnx
SUBJECT_SAMPLE_FACTORS           	-	82628	Inocula:RML | Timepoint:60 dpi	RAW_FILE_NAME=82628_1-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82629	Inocula:RML | Timepoint:60 dpi	RAW_FILE_NAME=82629_1-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82630	Inocula:RML | Timepoint:60 dpi	RAW_FILE_NAME=82630_2-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82636	Inocula:RML | Timepoint:60 dpi	RAW_FILE_NAME=82636_4-12.cnx
SUBJECT_SAMPLE_FACTORS           	-	82637	Inocula:RML | Timepoint:60 dpi	RAW_FILE_NAME=82637_1-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82638	Inocula:RML | Timepoint:60 dpi	RAW_FILE_NAME=82638_5-10.cnx
SUBJECT_SAMPLE_FACTORS           	-	82618	Inocula:RML | Timepoint:90 dpi	RAW_FILE_NAME=82618_3-5.cnx
SUBJECT_SAMPLE_FACTORS           	-	82619	Inocula:RML | Timepoint:90 dpi	RAW_FILE_NAME=82619_3-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82631	Inocula:RML | Timepoint:90 dpi	RAW_FILE_NAME=82631_2-9.cnx
SUBJECT_SAMPLE_FACTORS           	-	82632	Inocula:RML | Timepoint:90 dpi	RAW_FILE_NAME=82632_2-11.cnx
SUBJECT_SAMPLE_FACTORS           	-	82633	Inocula:RML | Timepoint:90 dpi	RAW_FILE_NAME=82633_3-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82639	Inocula:RML | Timepoint:90 dpi	RAW_FILE_NAME=82639_2-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82640	Inocula:RML | Timepoint:90 dpi	RAW_FILE_NAME=82640_2-8.cnx
SUBJECT_SAMPLE_FACTORS           	-	82615	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82615_2-10.cnx
SUBJECT_SAMPLE_FACTORS           	-	82616	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82616_2-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82617	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82617_3-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82634	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82634_2-7.cnx
SUBJECT_SAMPLE_FACTORS           	-	82635	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82635_5-12.cnx
SUBJECT_SAMPLE_FACTORS           	-	82641	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82641_2-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82642	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82642_3-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82644	Inocula:RML | Timepoint:120 dpi	RAW_FILE_NAME=82644_5-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82612	Inocula:RML | Timepoint:150 dpi	RAW_FILE_NAME=82612_2-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82613	Inocula:RML | Timepoint:150 dpi	RAW_FILE_NAME=82613_1-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82661	Inocula:RML | Timepoint:150 dpi	RAW_FILE_NAME=82661_2-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82662	Inocula:RML | Timepoint:150 dpi	RAW_FILE_NAME=82662_2-5.cnx
SUBJECT_SAMPLE_FACTORS           	-	82663	Inocula:RML | Timepoint:150 dpi	RAW_FILE_NAME=82663_1-5.cnx
SUBJECT_SAMPLE_FACTORS           	-	82664	Inocula:RML | Timepoint:150 dpi	RAW_FILE_NAME=82664_5-7.cnx
SUBJECT_SAMPLE_FACTORS           	-	82665	Inocula:RML | Timepoint:150 dpi	RAW_FILE_NAME=82665_1-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82590	Inocula:NBH | Timepoint:30 dpi	RAW_FILE_NAME=82590_2-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82591	Inocula:NBH | Timepoint:30 dpi	RAW_FILE_NAME=82591_3-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82607	Inocula:NBH | Timepoint:30 dpi	RAW_FILE_NAME=82607_4-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82608	Inocula:NBH | Timepoint:30 dpi	RAW_FILE_NAME=82608_5-11.cnx
SUBJECT_SAMPLE_FACTORS           	-	82650	Inocula:NBH | Timepoint:30 dpi	RAW_FILE_NAME=82650_2-5_rerun.cnx
SUBJECT_SAMPLE_FACTORS           	-	82659	Inocula:NBH | Timepoint:30 dpi	RAW_FILE_NAME=82659_3-10.cnx
SUBJECT_SAMPLE_FACTORS           	-	82660	Inocula:NBH | Timepoint:30 dpi	RAW_FILE_NAME=82660_1-5.cnx
SUBJECT_SAMPLE_FACTORS           	-	82579	Inocula:NBH | Timepoint:60 dpi	RAW_FILE_NAME=82579_3-7.cnx
SUBJECT_SAMPLE_FACTORS           	-	82580	Inocula:NBH | Timepoint:60 dpi	RAW_FILE_NAME=82580_4-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82581	Inocula:NBH | Timepoint:60 dpi	RAW_FILE_NAME=82581_1-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82655	Inocula:NBH | Timepoint:60 dpi	RAW_FILE_NAME=82655_3-5.cnx
SUBJECT_SAMPLE_FACTORS           	-	82656	Inocula:NBH | Timepoint:60 dpi	RAW_FILE_NAME=82656_4-5.cnx
SUBJECT_SAMPLE_FACTORS           	-	82657	Inocula:NBH | Timepoint:60 dpi	RAW_FILE_NAME=82657_1-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82582	Inocula:NBH | Timepoint:90 dpi	RAW_FILE_NAME=82582_3-8.cnx
SUBJECT_SAMPLE_FACTORS           	-	82583	Inocula:NBH | Timepoint:90 dpi	RAW_FILE_NAME=82583_4-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82584	Inocula:NBH | Timepoint:90 dpi	RAW_FILE_NAME=82584_1-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82585	Inocula:NBH | Timepoint:90 dpi	RAW_FILE_NAME=82585_1-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82597	Inocula:NBH | Timepoint:90 dpi	RAW_FILE_NAME=82597_5-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82598	Inocula:NBH | Timepoint:90 dpi	RAW_FILE_NAME=82598_3-11.cnx
SUBJECT_SAMPLE_FACTORS           	-	82658	Inocula:NBH | Timepoint:90 dpi	RAW_FILE_NAME=82658_2-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82574	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82574_3-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82576	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82576_3-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82592	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82592_4-8.cnx
SUBJECT_SAMPLE_FACTORS           	-	82595	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82595_4-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82805	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82805_4-11.cnx
SUBJECT_SAMPLE_FACTORS           	-	82806	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82806_4-7.cnx
SUBJECT_SAMPLE_FACTORS           	-	82807	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82807_3-4.cnx
SUBJECT_SAMPLE_FACTORS           	-	82808	Inocula:NBH | Timepoint:120 dpi	RAW_FILE_NAME=82808_5-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82577	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82577_5-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82586	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82586_3-3.cnx
SUBJECT_SAMPLE_FACTORS           	-	82587	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82587_2-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82588	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82588_2-2.cnx
SUBJECT_SAMPLE_FACTORS           	-	82589	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82589_4-9.cnx
SUBJECT_SAMPLE_FACTORS           	-	82621	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82621_3-9.cnx
SUBJECT_SAMPLE_FACTORS           	-	82624	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82624_4-6.cnx
SUBJECT_SAMPLE_FACTORS           	-	82646	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82646_3-12.cnx
SUBJECT_SAMPLE_FACTORS           	-	82861	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82861_4-10.cnx
SUBJECT_SAMPLE_FACTORS           	-	82863	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82863_5-1.cnx
SUBJECT_SAMPLE_FACTORS           	-	82864	Inocula:NBH | Timepoint:150 dpi	RAW_FILE_NAME=82864_5-5.cnx
#COLLECTION
CO:COLLECTION_SUMMARY            	Brains were harvested and fash-frozen with dry ice
CO:SAMPLE_TYPE                   	Brain
#TREATMENT
TR:TREATMENT_SUMMARY             	Wild type FVB mice were subjected to intracerebral injection to be inoculated
TR:TREATMENT_SUMMARY             	with 30ul of 1% (w.v) RML brain homogenate or normal brain homogenate. At 30,
TR:TREATMENT_SUMMARY             	60, 90, 120 and 150 dpi, a sub-set of RML and NBH inoculated animals were
TR:TREATMENT_SUMMARY             	euthanized.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Half brains were homogenized with Dounce tissue homogenizers to make 10% (w/v)
SP:SAMPLEPREP_SUMMARY            	homogenate. The homogenate is then subject to ultracentrifuge at 100,000xg for
SP:SAMPLEPREP_SUMMARY            	1h at 4°C, the resulting supernatant was neutralized with Tris buffer (0.5M,
SP:SAMPLEPREP_SUMMARY            	pH6.8) one tenth the volume of the supernatant. Then the neutralized supernatant
SP:SAMPLEPREP_SUMMARY            	is passed through 3kDa molecular weight cut-off filters at 4000 rpm for 45 mins
SP:SAMPLEPREP_SUMMARY            	at 4°C. Filtered supernatant was tried at SpeedVac Vacuum Concentrator at low
SP:SAMPLEPREP_SUMMARY            	heating until try pellets were received. Try pellets were then dissolved with
SP:SAMPLEPREP_SUMMARY            	530ul of water and 60 ul of D2O containing 5mM of DSS. A final volume of 600ul
SP:SAMPLEPREP_SUMMARY            	for each sample was achieved.
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	INOVA NMR spectrometer
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	500MHz
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	uM
NMR_METABOLITE_DATA_START
Samples	82609	82610	82611	82625	82652	82653	82628	82629	82630	82636	82637	82638	82618	82619	82631	82632	82633	82639	82640	82615	82616	82617	82634	82635	82641	82642	82644	82612	82613	82661	82662	82663	82664	82665	82590	82591	82607	82608	82650	82659	82660	82579	82580	82581	82655	82656	82657	82582	82583	82584	82585	82597	82598	82658	82574	82576	82592	82595	82805	82806	82807	82808	82577	82586	82587	82588	82589	82621	82624	82646	82861	82863	82864
Factors	Inocula:RML | Timepoint:30 dpi	Inocula:RML | Timepoint:30 dpi	Inocula:RML | Timepoint:30 dpi	Inocula:RML | Timepoint:30 dpi	Inocula:RML | Timepoint:30 dpi	Inocula:RML | Timepoint:30 dpi	Inocula:RML | Timepoint:60 dpi	Inocula:RML | Timepoint:60 dpi	Inocula:RML | Timepoint:60 dpi	Inocula:RML | Timepoint:60 dpi	Inocula:RML | Timepoint:60 dpi	Inocula:RML | Timepoint:60 dpi	Inocula:RML | Timepoint:90 dpi	Inocula:RML | Timepoint:90 dpi	Inocula:RML | Timepoint:90 dpi	Inocula:RML | Timepoint:90 dpi	Inocula:RML | Timepoint:90 dpi	Inocula:RML | Timepoint:90 dpi	Inocula:RML | Timepoint:90 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:120 dpi	Inocula:RML | Timepoint:150 dpi	Inocula:RML | Timepoint:150 dpi	Inocula:RML | Timepoint:150 dpi	Inocula:RML | Timepoint:150 dpi	Inocula:RML | Timepoint:150 dpi	Inocula:RML | Timepoint:150 dpi	Inocula:RML | Timepoint:150 dpi	Inocula:NBH | Timepoint:30 dpi	Inocula:NBH | Timepoint:30 dpi	Inocula:NBH | Timepoint:30 dpi	Inocula:NBH | Timepoint:30 dpi	Inocula:NBH | Timepoint:30 dpi	Inocula:NBH | Timepoint:30 dpi	Inocula:NBH | Timepoint:30 dpi	Inocula:NBH | Timepoint:60 dpi	Inocula:NBH | Timepoint:60 dpi	Inocula:NBH | Timepoint:60 dpi	Inocula:NBH | Timepoint:60 dpi	Inocula:NBH | Timepoint:60 dpi	Inocula:NBH | Timepoint:60 dpi	Inocula:NBH | Timepoint:90 dpi	Inocula:NBH | Timepoint:90 dpi	Inocula:NBH | Timepoint:90 dpi	Inocula:NBH | Timepoint:90 dpi	Inocula:NBH | Timepoint:90 dpi	Inocula:NBH | Timepoint:90 dpi	Inocula:NBH | Timepoint:90 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:120 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi	Inocula:NBH | Timepoint:150 dpi
4-Aminobutyrate	2439.7	2713.1	2085.7	2093.8	1831.9	2186.5	1722.5	1724	2381.5	2292.3	1492.4	1767.9	2266	2456	2019.4	1983.7	2228.4	1822.3	2643.5	2087.6	2092.7	2635.1	2172.4	2042.7	2566.4	2218.7	1967.7	2603.9	1984.5	2320.2	2156.4	2654.5	1729.2	1886.7	1950.6	1698.7	1851.6	1965.9	1512.9	2025.5	1659	2533.6	2071.8	1534.1	1231.3	2071.1	1675.4	2611.6	2290.4	1678.3	1902	2024.9	2576.5	2168.1	1830.2	1456.2	2005.8	1804	2524.3	2446.7	1972.7	2191.8	1473.4	1179.9	1350.8	1031	1376.1	1941.4	2028.7	1758	1611.1	2011.6	1649.1
Acetate	1433.9	1871.6	1143	1331.6	1267	1436.9	1109.3	1024.3	1209.4	1144	771.3	976	1542.5	1679.5	1417.7	1371.3	1521.4	1216.7	1297.5	1295.7	1262.5	1709	1298.5	1347.7	1597.4	1327	976.5	1479.8	1232.8	1326	1521.2	1820.6	1076	1305.8	1345.1	1247	1201.1	1010.1	1062	1130.3	1000.4	1402.2	1189.4	1138.8	602.6	1048.2	1199.4	1416.5	1209.9	1077	1413.8	1230	1443.1	1138.7	1132.4	872.4	964.6	981.8	1383.2	1453.9	970.7	1050.7	979.1	702.7	715.3	665.2	1003.3	1029.9	1186	985.8	945.8	1162.6	1033.1
Alanine	546	347	246.2	240.5	359	357.9	236.4	216.1	277.8	285.8	218.1	190.8	319.8	361.1	249.1	215.9	318.6	291.3	355.9	241.7	301.8	498.8	264.4	357.3	339.4	258.6	197.4	318.1	279.5	387	368.7	321.4	182.2	197.7	410.3	268.9	236.5	206.8	270.7	231.6	223.1	287.7	259.1	256.2	180.1	224.7	333.8	408	275.5	354.7	428.5	341	302.8	301.9	393.5	319.8	289.4	250	437	301.3	376	329.7	280	244.7	299.4	204.2	228.9	281.8	504	262	318.7	315.9	214.7
Arginine	289.1	241.8	97.6	151.6	267.2	236.7	137.5	112.6	81.1	150	107.6	104	226.5	230.9	113.5	81.8	220.7	144.9	134.9	99.8	146.7	416.5	106	251.9	134.3	147.5	82.2	199.6	145.4	290.6	269.8	207.9	101	121.8	291.3	173.4	109.8	77.1	142.2	101	110.6	126.7	97.8	159.4	99.6	119.1	216.6	238.5	168.8	231.4	275.8	229.3	126.9	171.9	242.6	259.1	173.9	195.6	240.5	130.8	249.3	171.8	192.4	159.9	181.4	112.2	129	120.9	409.1	105.2	194.4	157.9	78.6
Ascorbate	314.4	401.7	414.1	524	365.7	317.6	323.8	287.2	326.7	450	264.7	372.9	299	340.9	191.6	337.4	313.4	269.8	247.6	233.7	282.5	368.2	343.2	502.9	481.2	288.3	480.4	428.7	268.2	311.9	344.4	361.7	388	242.2	311.6	244.2	472.6	466.5	282.7	461.5	302.1	461.1	337.6	205	228.6	402.2	219.3	513.6	439.2	218.7	152.3	410.5	550.5	336.4	346	388.4	445.9	437.2	213	495.6	379.8	510.6	308	260.8	249.5	216.9	204.7	562.5	490	554.4	256.5	544.8	321.8
Asparagine	179.7	158.5	125.4	139	133.1	130.3	106	95.4	150.1	181.2	84.7	109.2	134.7	131.2	102.2	83.7	155.3	125.8	146.1	111.5	155.3	187.1	154.6	160.3	150.6	128.4	81.3	142.5	114.1	167.4	158.1	131.5	101.4	101.4	141.2	98.1	122.5	89.8	104.1	131.6	79.1	146	84.5	80.4	76.2	127.9	116.9	172.2	127.6	102.4	111.6	138.9	123.1	140.9	124.8	97.3	192.3	136.9	168.2	141.3	134.4	130.1	83.8	84.7	100.2	58	105.9	107	196.1	94.9	136	139.4	83.3
Aspartate	2157.1	2570.2	1740.1	1966.7	1793.2	2076.9	1658	1567.4	1985.6	1901.7	1219.7	1551.8	2102.9	2420.4	2095.3	1899.1	2179.3	1835.4	2127.7	1967	1966.5	2536.5	1960.4	2091.1	2456.4	1970.1	1615.9	2370.4	1823.2	2104.4	2263.3	2616.5	1671.9	1899.3	2086.8	1898.7	1928.7	1566.2	1700.7	1799.9	1504.2	2217.3	1719.2	1675.7	941.5	1758.1	1801.3	2247.4	1981.7	1585.6	2013.7	1968.1	2309.1	1856	1741.6	1439.2	1632.7	1631.9	2269	2089.9	1672.1	1767.7	1495.2	1089.3	1166.6	1022.3	1435.5	1641.2	1916.6	1514.5	1451.6	1828	1553.7
Carnosine	49.2	54	49.7	44.1	42.2	56.5	35.7	36.7	50.2	42.3	29.6	37.3	47.5	55.8	45.5	43.2	49	41.3	40.4	40.4	43.2	49.6	38.8	57.2	60.1	40.1	37	55.7	43	49.7	57.8	64.9	42	36.2	26.4	40.4	50.9	35	38.6	49.9	36.6	57.6	46.3	40.9	21.7	45.9	39.3	48.3	46.9	34.4	35.4	51.4	71.5	33.7	57.7	63.4	46.5	54.6	58.3	53.7	47.1	55.6	56.8	50	20.2	43.5	64.3	54.9	72	74.1	71.1	67.1	41
Choline	265.7	394.1	234.6	241.8	222	278	181.4	196.4	247.7	272.6	149.2	142.1	287.5	334.4	260.2	245.9	255.1	217.6	292.2	222.2	254.8	308.8	262.9	230.2	254.3	238.5	232.5	324.1	283	292.1	264	371.4	171.7	278.1	268.5	254.8	249	187.6	208.8	279.6	202.1	240.2	205.4	213.8	158	202.9	241.5	283.5	242.4	217.2	274.6	219.6	302.6	270.3	282.2	250.8	208.5	160.2	289.7	254.4	289.2	295	209.4	184	193.7	155.1	213.3	269.9	255	154.4	191.4	264.3	201.2
Creatine	2182.3	2608	2114.7	2328.4	1926.6	2367.5	1790.3	1763.3	2287.1	2280.5	1483.1	1848.7	2100.1	2408.3	1965	1866.8	2230.4	1730.5	2248.7	1957.7	1880.5	2460.9	1950.4	2250.4	2516.5	2086.8	2054.2	2509	1927.2	2172.2	2183.4	2633.2	1874.2	1866.3	1972.9	1974.2	2222.2	2067.1	1651.1	2244.5	1660.8	2732.7	2235.7	1601.2	1167.7	2256.7	1736.2	2803.4	2545.8	1752.4	2033.6	2410.3	2923.2	2172.6	2421.8	1973.7	2359	2261.4	3145.9	2567.3	2239.8	2743.7	2301.5	1600.1	1632.2	1386.1	2205.2	2598.7	2824.1	2480.2	2472	2620.2	1945
Cytidine	16.1	21.6	16.1	15.7	10.4	15.9	10.2	10.8	13.3	18.8	10.3	15.1	16	17.2	10.1	16.1	11.1	10.3	17.5	10.1	13.4	15.3	14.8	13.5	12.3	15.4	12.5	19	8.8	15.4	14	21.6	9.3	14.4	17.1	14.3	17.8	11.8	12.8	14.8	11	20.4	10.9	9.8	9.5	11.1	16.8	15.5	15.9	12.1	17.8	15.8	14.2	14.1	17.7	13.4	15.8	13.6	14.6	10.2	17.5	14.9	15.8	11	19.5	7.7	14.6	15.6	19.8	15	17.2	17.4	14.5
Dimethylamine	496.3	496.5	497.4	496.4	497.1	496.8	496.7	496.8	497	497.4	496.4	496	496.5	496.3	496.8	496	496.5	496.4	497.6	496.3	496.7	496.9	497.6	497.6	496.6	496.7	496.5	496.3	496.7	497.1	496.7	497	496.2	496	496.3	496.4	496.3	496.3	496	496.5	496.4	496.8	496.4	496.9	496	497.2	496.6	496.4	496.9	496.4	496.1	496	496.8	496.3	496.2	495.5	496.4	497	496.4	496.5	497.2	496.6	496.9	496.9	496.1	496.7	496.9	496.9	497.5	496	496.7	496.6	497.6
Ethanolamine	242.5	281.9	175.5	194.9	178.2	203.4	131.1	157.4	194	223.3	105.1	127.3	225	230.3	185.9	179.6	200.8	162.9	163.6	161	206.7	246.6	214.2	83.1	193.9	183.3	151.9	248.8	172.7	225.6	202.2	261.2	143.7	197.5	210.2	179.6	186.9	122.2	160.8	193.1	156.3	96.1	141.4	155.4	117.9	168.4	205	239.7	199.5	177.6	234.7	148	199.8	223.3	254.8	185.5	209.9	164.8	259.8	174.2	237.5	234.7	164.4	154.6	170.5	129.2	132.7	212.5	263.5	122.9	198.2	238.7	146.2
Formate	38.8	36.2	18.3	13.6	31.7	26.9	21.6	29.2	34.7	18.5	26.3	14.6	30	32.3	33.8	29.8	30	28.4	35.8	22	31	29.9	29.3	16.4	39.5	32.4	11.2	40.3	32	32.1	31.7	50.7	16.7	31.9	26.4	22	19.2	15.8	22.2	21.5	24.6	27.7	23.4	32	17.8	23	28.9	25.5	24.7	27	34.1	18.2	28.4	33.3	41	32.3	17.5	18.5	40.4	25	20.6	21.5	60.4	25.1	22.5	22.1	30.9	21.6	22.4	26.1	31.7	15.4	16.7
Fumarate	40.6	40.7	32.1	28.2	31	36.4	26.7	28.2	43.9	28.4	21.1	22.2	34.7	37.2	32.6	29.6	39.7	29.8	34.2	35.6	32.5	40.2	30.5	24.2	30.4	31.7	26.9	38.6	31.1	38	32.1	39.8	25.4	26.4	28.8	34.7	32.7	22.8	21.9	28.5	28.2	33.9	33	27.7	20.4	28.9	27.9	33.6	40.7	27.3	30.9	33.3	41.4	34.3	36.5	29.5	26.9	25.3	53.4	37.1	29.6	40.6	33.2	26.2	27.2	24.5	29.4	30.8	32.9	28.8	33.4	39.6	31.9
Glucose	0	231.7	129.7	131.2	100.4	150	135.1	140.2	0	17.7	74.4	94.5	233.1	185.7	14.9	6	197.5	0	0	0	26.1	176.5	33	27.4	27.1	124.4	72	115.2	24	0	3.6	254.6	98	145.7	94.2	121.3	151.7	103.1	78.7	150.4	109.4	153.1	92	153.9	44.4	159.7	203.8	222.3	196.8	209.6	182.9	127.6	239.2	64.1	180.8	170.9	252.9	220.2	306.4	143.2	171.3	208.8	238.9	105.8	57.8	95.6	250.9	248.7	360.5	209.4	208.6	161.1	81.4
Glutamate	1015.2	1074.7	1029.9	1109.8	910.6	1051	823.1	869.7	1179.4	1096.2	755.3	980	947.1	1055	845.7	845.4	1043.9	936.5	875.4	1007.8	889	1132.7	774.5	1227.3	1268.9	845.7	1085.2	1102.4	724.5	1068.1	1000.4	1137.9	884.2	716.7	1011.4	1137.6	1150.1	987.5	885	1074.5	838.5	1371.2	1102.2	929.6	562.4	1144.9	1022.8	1358	1232.7	830.8	1177.2	1353.6	1404.8	856.7	994.1	937.7	1070.5	1126.1	1656.5	1086.9	918.3	1274.2	1086.4	659.4	718	673.1	1130.6	1079	1260.2	958.8	1158.2	986.2	1042.1
Glutamine	1079.3	1004.5	922	973	851.3	1012.9	651.2	589.3	1136.2	847.1	536	631.1	845.7	825	785.3	756.8	845.9	757.8	951.9	791.5	741.9	950.9	762.3	913.1	940.9	750.4	698	968	633.6	875.2	910.9	866.5	589.1	600.6	1030.5	823.2	735.9	764	698.7	916.6	718.4	951.3	811.7	635.5	562.6	859.9	743.4	1229.9	955.6	683.8	860	887.5	982.8	928.1	1153.5	799.7	952.2	937.4	1232.7	973.1	865.4	1209	1093.7	916.9	803.3	702.5	1038.5	1117.3	1354.3	1046.2	1230.9	1473.5	716.4
Glycine	1086.1	1423.8	838.6	1234.1	978.9	1137.3	833.6	783.6	1296.5	735.9	730.4	1024.8	1152.6	1255.2	1098.5	670.3	1379.4	991.3	972.8	1076.7	676.8	1303.9	1075.3	1124	954.4	1127.8	761.8	1332.4	1053.3	1016	1162.4	1375.6	1113.5	872.2	1140.3	1331.7	975.8	885	1102.2	1042.1	775.3	1452.7	965	908.2	888.9	1343.5	889.5	701.5	1435.1	698.2	732.2	974	1137.7	1116.9	1444.5	1172.2	1117	1310.3	1644.7	1089.5	1159.1	1028.5	512.8	742.9	947.1	757.9	1296.5	829.9	1164.8	1169.6	872.6	1201.5	828.6
Histidine	163.2	80	39.8	40.7	103.5	74.1	47.3	41.7	66.7	55.6	52.4	41.8	61.6	80.1	54	42.9	59.6	75.4	94.8	44.3	78.7	151	49.1	95.4	81.1	59.8	43.7	79	63	101.4	104	71.6	21.4	43.1	134	67.1	28.8	22.4	64	57.1	39.5	68	53.8	69.3	33.4	39.8	100.3	33.5	43.6	110.9	128	66.5	45.8	63	101.6	89.8	70.5	48.5	70.7	31.6	95.4	78.7	76.8	55.9	89.5	54.5	30.4	54.3	159.8	33.6	57.6	41.4	26.8
Hypoxanthine	613.5	625.8	524.7	460.6	562.9	572.7	439.4	373	659	528.1	456.7	389.1	462.1	659.6	493.5	387	604.1	442.7	556.2	379.8	482.3	523.6	441.1	533.7	527.2	510.7	383.7	478.4	490.1	531.4	647.1	368	351.2	369.4	571.7	441.8	454.5	420.8	411.6	556.2	354.1	628.9	497.6	377.4	219.2	387.7	436.7	681.4	577	370.7	556.6	703.4	555.9	478.2	444.3	1189.8	499.2	328.5	651.8	535	541.1	438	405.3	304.2	387.2	233.3	397.4	353.5	670.5	320.6	649.8	208.7	382.3
Inosine	128.6	141.4	169.1	196.3	122.4	173.6	111	102.4	172.2	170.8	119	173.4	121	116.1	107	102.1	136.3	119.2	143.6	133.3	106.6	131.6	116.5	174	190.3	112.6	159.7	144.3	95.1	139.1	140.8	97.5	142.9	57.7	104.9	128.5	181	177.9	106.6	169.9	109.9	213.9	182.2	74.7	73.1	210.2	71.1	239.3	204.4	76.7	75.5	208.8	229.1	132.2	115.5	128.2	186.1	194	264.9	197.8	125.8	209.2	176.2	77.9	88.1	69.8	157.4	171.5	189.7	194.4	183.4	152.8	157.6
Isocitrate	241	333.4	307.5	320.7	245.2	316.7	245	252.9	305.6	424.1	204.6	315.8	257.1	289.6	223.5	202.8	284.1	203.8	284.4	196.9	306.1	286	324.5	313.9	396.8	221.5	262.4	326.1	271.5	309.9	325.4	264.4	286.5	211.3	220.9	257.4	326.5	299.5	215.4	387.4	243.9	462.1	221.5	160.3	136.3	325.6	206.4	386.6	365.3	176.5	148.6	310.6	419.5	331	341.2	412.4	411.3	329.3	502.8	401.6	323.7	328.9	273.3	73.7	127.6	136.8	273.9	303.8	336.6	310.6	386.7	283.3	250.6
Isoleucine	147.2	60.8	31.8	42.8	90.3	82.2	45.1	35.5	50.3	49.9	45.5	31.6	65.4	69.2	51.8	34	68.5	63.3	79.1	49.1	67.1	130.9	45.4	96.8	70.2	56.8	30	56.8	43.4	97.5	96.6	57.1	32.8	35	110.2	52.8	35.6	32.4	62.8	31.1	35.7	47.7	55.2	58.5	38.7	39	82.4	95.6	56	85.3	111.9	92.3	45.5	58.7	91.7	86.3	66	57.8	106.2	58.4	93.5	64	65.6	52.1	70.5	43.1	50.9	51.1	142.7	54.7	74.3	58.6	36.4
Lactate	2608.9	2897.7	2554.1	2585.6	1947.8	2609.3	1949.4	1988.5	2638.8	2771.4	1609.4	2048.6	2328.7	2605.5	2292.6	2128.1	2515.2	1895.8	2511.9	2436.4	2258.7	2764	2555.5	2356.7	2881.3	1977.4	2237.2	3252.7	2466	3026.2	2424.6	2979.6	2059	1994.4	2341.5	2503.9	2477.6	2264.3	2100.5	2376.8	1890.3	3101.2	2487.2	2072.9	1459.6	2440.9	2176.2	3339.8	3096	2247.6	2391.9	2749.1	3985.4	3324	3485.9	2797.1	2938.4	2879.1	4354.9	3361.5	2932.2	4127.1	3094.3	2224.4	2367.5	2369.2	2850.6	2672.8	3207.9	3210.9	3145.8	3570.9	2474.7
Leucine	306.1	127	63.6	94.6	195.6	165.2	100	75.8	104	100.1	99.3	60.7	136.5	148	106.6	72.5	149.4	142.9	167.6	100	143	276.5	90.7	198.3	147.5	121.7	62.8	120.8	97.2	205.7	208.3	123.5	61.9	73.2	236.3	114.3	74.6	64.3	137.5	62.4	74.8	93.7	108.7	129.2	80.4	79.2	171.4	198.5	109.3	187.7	240.7	187.8	92.6	126.1	203.4	196.8	126	111.1	219.9	116.1	200.5	126	134.4	113.9	153.4	95.7	106.7	103.4	300.8	104.5	156.2	116.3	71.9
Lysine	414	258.1	156.5	166	226.5	258.3	137.2	145.2	251.9	194.7	136.5	129.9	238.7	256.1	162.1	184.4	207.6	255.5	363	212.2	290	278	270.1	216.6	310.3	149.6	131.5	203.7	165.2	309.2	329.4	196	150.5	128.2	267.7	198.5	161.8	131.4	178.1	176.1	155.2	200.6	208.2	156.6	117.4	163.9	222.7	292.4	219	204.9	293.9	230.2	225.8	203.6	257.3	317.5	238.4	195.9	343.9	172	274.3	248.4	234.8	186.2	211.9	160.9	214.9	211.2	344.2	204.1	267.3	226.7	144.6
Malate	359	389.1	289.6	320.4	269.1	347.2	266.6	255	366.5	318.3	209	284.7	301.8	334.8	276.5	252.1	367.4	232.2	297.4	243.2	328.3	341.1	317.4	314.6	324.5	310.6	251.7	286.7	301.9	306.3	346	368.6	250.5	215.9	241.7	258.7	321.1	301.4	193.6	282.2	216.8	423.8	259.3	183.1	137.6	302.9	207.6	309.9	387.9	215.2	226.3	348.4	381.7	279.2	257.2	266.6	305	269.9	435.2	388.1	262.8	349.8	268.3	195.7	238.3	148.6	243.2	286.2	302.8	269.3	337.3	283.1	249.4
Mannose	0	57.7	32	39.8	18.3	49.5	38	37.5	0	32.7	0	23	68	33.2	10.7	2.2	53.1	13.7	0	0	10.4	37.3	11.9	8.8	11	23.8	5	39.5	2.1	0	5.1	71.6	30.1	26.4	0	36	31.9	12.6	22.3	42.5	31.9	33.5	11.4	34.8	8.4	29.5	53.7	22.5	53	60.8	36.8	26.4	68.6	10.4	53.4	8.3	65.8	32.8	81.4	38.6	45.3	55.3	57.5	25.3	0	32.5	57.8	68.6	62.9	51.5	38.3	45	26.2
Methanol	94	98.8	78.5	90.4	86.2	88.2	68.5	68	104.6	105.6	60.7	69.2	95.2	104.8	85.6	73.9	98.8	80.4	112.3	88.2	96	116	97.8	101.3	111.5	103.4	91	113.1	88.4	105.7	105.4	108.7	72	81.8	79.7	76.4	80.9	72.3	62.3	82.1	58.8	108.3	67.2	65.2	55.7	92.2	75.4	137.9	112.8	75.8	90	92.3	119.2	98.5	124.4	97.4	127.7	120.7	145	97.2	108.5	145.2	131.9	90	90.4	81.6	128.8	125.8	163.1	129.7	130.4	151.8	75.9
Methionine	136.7	71.1	48.8	61	87.2	76.9	55.4	46.3	73.1	77.5	49	48.3	69.6	79.5	65.1	44.6	84	76.2	87.2	52.6	75.2	138	60.6	103	81.3	62	40.6	76.3	63.5	95.2	107.9	75.9	46.9	50.8	119.6	68.5	68.1	40.2	73.1	57	53.2	63.4	61.2	66.5	44.3	62.1	88.3	112.6	69	93.4	111	80.3	54	76.3	93.2	79	80.9	80.2	101.3	58	99.2	61.5	78.7	58.2	79.1	49.8	52	73.4	162.2	55.2	63.6	69	35.9
N-Acetylaspartate	157.2	96.2	449.6	303.9	116.3	279.2	167.1	251.9	521.4	524.7	375.7	440.3	200.2	125.6	28.9	101.8	157	197.1	352.6	216.8	187.3	185.5	52.8	288.7	348.2	145.5	448.3	469.2	152.8	309.2	82.1	55.9	278.3	27	116	168.6	421.1	459.9	157.6	492.2	226.5	554.1	548.3	29.5	220	568.7	49.8	473.1	499.8	116.2	56.3	429.5	571.3	288.1	181.6	163.9	399.7	302.2	584.2	451.3	359.7	515.2	238.5	125.8	76	45.3	164.6	350.7	305.3	311.8	363.7	260.1	400.5
Nicotinurate	107.1	124.9	102.2	110.9	86.6	109.9	78.2	76.4	110.4	108.5	69.9	88.1	102.9	113.8	93.8	87.6	93	86.5	108.1	93.9	92.6	116.8	87.7	99.7	120.5	92.9	90.6	123.1	88	103.5	101.9	112.6	79.9	80.5	93.1	92	96.7	94.7	80	102.8	79.7	117.3	92.7	78.7	53	108.4	83.3	124.3	111.2	75.9	89.7	105.7	126.4	102.2	97.3	80.4	97.3	88.9	131.6	112.3	93.6	116.9	88.3	60.8	66.8	55.9	86.8	99.1	107.1	90.6	93	100.4	89.5
O-Phosphocholine	281.1	349.3	250.8	262.7	232.9	248.3	187	186.6	260.9	252.4	156.1	190.1	261.6	269.8	245.2	224.4	270.7	217.9	273.4	249.2	224.1	285.2	241	211.4	267.8	247.5	206.8	269.3	220.4	247.6	237.1	297.5	186.2	201	222.9	224.9	250.8	210	196.9	223.1	186.2	254.8	231.5	219.7	164.1	245.7	209.5	258.9	274.6	199.9	226.8	224.4	238.6	229.5	228.4	212	198	204.3	298.9	257.1	210.2	277.9	225	160	178.8	151.5	179.3	213.7	265.5	187.5	210.9	268.5	200.6
O-Phosphoethanolamine	492.3	487.6	374.1	364.5	361	395.6	278.9	278.1	475.7	332.6	267.6	277.7	387.3	405	376	299.4	327.7	325.3	399.8	375	373.7	367.4	357.7	363.5	441.5	325.9	305.3	465.8	293.2	399.7	379.9	396.3	259.4	277.4	389.7	351.5	395	355.4	304.8	372.5	294.6	402.7	405.6	263.7	223	379.3	341.3	428.7	362.5	314.6	387.8	419.9	376.5	414.7	417.4	382.6	368	347.9	493.8	402.9	388.6	478.7	410.7	250.9	278.6	280.7	287.6	433.1	433.1	380.5	437.3	401.4	288.8
Phenylalanine	162.1	77.3	36.4	53.5	102.1	85.8	51.9	40.4	60.6	52	49.4	33.8	75.7	88.7	60.1	42.9	72.9	79.6	86.9	50.4	83.9	158.8	49.5	102.3	80.5	65	28.7	69.9	48.2	123	116.4	64.6	30.1	37.1	121.8	63	38.2	34.8	75.4	30.1	41	45.5	54.5	62.5	38	44.4	98.9	105	59.3	105.1	135.5	96.6	51.9	74.6	115	96.9	70.4	66.9	94.5	54.4	107	63.6	71.1	64.6	81.9	54.8	51.4	53.1	155.1	52.2	79.4	60.3	44.7
Propylene glycol	4.2	3.4	1.5	1.3	2.3	4.6	2.3	2.7	2.8	2.1	2.5	1.7	1.9	2	2.9	1.2	0.9	1.3	2.4	2.7	2.5	2	2.3	3.4	4.5	1.8	1.6	3.2	4.4	3.1	8.9	4.5	3.5	1.8	2.9	3.1	1.5	3.8	0.9	2.5	3.6	4.8	2	0.8	2	2.7	1.5	1.3	2.4	0.5	2.2	3.9	1.3	1.6	2.1	2.8	3.2	2.2	3.5	2	3	2.3	5.5	6.8	2.5	1.7	2.7	3.4	4.6	0.7	8.7	5.1	1.5
Putrescine	31.3	36.5	21.6	20.4	22.5	32.7	15.8	20.3	17.8	29.6	10.9	18.9	28.7	30.7	24.6	15.9	25.9	15.4	18.5	15.1	24	32.8	17.5	28.5	29.3	19.1	20	32.3	22.9	28.3	22.1	26.6	22.9	22.8	26.6	20.1	22	16	16.3	25	18.6	26.1	15.7	10.8	11.6	23.7	21.4	29.6	28.6	17.6	24.2	23.9	32.4	21.9	26.7	22	31.9	26.5	36	23.8	26	32.4	26.9	17.2	9.2	11.3	21.6	19.7	40.4	17.5	28.7	31.2	15.4
Pyroglutamate	310.2	484.4	264.1	303.6	265.4	273.8	188.2	251.3	168.9	293.9	131.2	169.7	376.3	380.2	285.4	288.5	339.4	273.9	327.9	281.6	289	401.9	292.7	244.6	476.6	243.4	246.1	356.4	241	328.9	321.1	395.8	199.5	303.8	312.1	261.3	282.5	213.7	255.7	249.6	218.8	261.9	227	226.3	169	288	286.9	275	267	228.3	310	254.6	292.5	304.2	317.6	175.4	277.3	250.9	291.2	230.1	309.1	356.6	291.4	239.2	230.5	185.4	283.6	297.5	414.1	253.4	242.7	382.8	217.5
Serine	1056.3	730.6	466.7	529.4	721.5	767.5	449.2	407.5	538.7	574.6	446.8	482.9	739.1	777.3	648	542.1	632.2	644.6	815.3	535.4	504.3	704.5	508.6	741.6	741.8	482	230.7	308.5	400.4	713.7	811.9	702	401	435.3	761.1	523.8	453.8	459.7	449.9	438.3	420.9	531.9	557.7	541.3	334.7	458.3	638.7	845.1	446.7	684.1	778.2	701.2	755.4	547.7	795.5	736	471.9	394.3	931.4	572.4	792.2	724.9	739.4	324.2	496.9	436.2	623.6	666.4	1044.7	537	689.8	274.3	466.6
Taurine	3289	4389.4	3109.3	3182.9	2518.3	3059.4	2207.8	2484	3565.4	3429.5	2278.8	3000.4	3171.2	3133.2	3064.9	2721.8	3229.9	2451.5	2987.2	3051.3	2790.2	3321.5	2914.9	3329.9	3866.6	3162.9	2885.2	2576.3	2856.9	3281.3	3252.4	2847.9	3020.9	1882.7	2137.4	1794.6	3102.8	3047	1886	2933.6	2435.5	3910.8	3189.8	1772.3	1485.2	3359.4	1847.5	3302.5	3321.1	1619	2095.9	3038.3	3472.7	2418.2	3166.8	2530.6	2896	2975.2	3655.2	3484.4	2064.7	3056.3	3138.2	1886.4	1633.5	1696.6	3197.5	3058.6	3595.4	3510.8	3151.6	3385.3	2697
Threonine	362.7	248.5	21.3	202.2	255.6	247.9	156.5	161.5	216.6	19.5	185	157.9	215.3	268.1	26.8	159.3	218.3	199.6	207.1	173.6	252.3	318.9	190	228.9	226.7	197.9	15.7	222.2	198	292.4	308.3	311.4	155.3	170.8	278.8	40.3	169.7	169.4	212.8	182.4	185.4	26	226.7	201.5	73.2	247.9	257.8	275.9	259.9	205.2	363.5	268.1	34.6	243.2	309.5	247	236.2	216.5	43.7	161.9	229.5	28.3	227.9	191	135.4	39	46.1	253.8	333.8	174.2	73.7	14	32.4
Tryptophan	33.5	23.8	15.7	16.2	20.9	20.1	15.3	11.4	15.7	16.4	13	13.2	21.6	24.2	13.5	13.2	18.9	18.1	19.3	14.3	20.8	34.9	12.7	23.6	18.9	17.5	9	17.6	11.9	28.5	27.7	17.7	13.8	8.9	27.4	17.5	13.2	8.1	18.6	12.2	13.5	12.4	14.6	15.1	7.8	14	22.8	28.1	16.9	22.5	29.9	22.9	16.1	21.9	22.7	21.2	21.6	17.9	20.2	14.6	25.4	18.1	15.8	16.4	20.4	10.3	14.8	15.1	33.5	14.7	19.8	17.2	14.2
Tyrosine	141.1	66	40.4	54.9	90.4	82.9	51.2	42.6	64.5	61.2	51.7	32.8	69.5	78.1	56.6	43.3	79.2	69.5	81.3	49.8	69.6	127.2	44.8	96.8	75.6	54.3	30.5	62.8	47.4	100.3	104.7	63.4	38.9	42.9	109.8	57	43.1	39	65.8	37	40.2	55.2	57.9	62.3	38.8	42.2	79.7	99.3	56.3	84.5	107.9	90.9	51.8	60.8	90	81.4	66.1	60.1	106.5	60.8	95.5	65.9	63.2	49.3	72.2	45.3	45	60.3	145.4	58.7	73.9	64.1	44.4
Uracil	80.1	99.8	54.5	50.5	59.3	61.3	45.7	45.5	64.3	56.5	36.9	34.6	65.2	82.9	64.8	60.9	60.7	59.2	83.9	54.3	59	82.1	72	51	65.8	57.4	43.6	79.9	65.4	71.8	65.2	85.1	35.1	69	71.2	56.8	49.5	42.6	52.6	57	47.4	57.1	47.5	50.4	30.9	48.1	68.7	67	57.2	63.6	79	53.3	64.8	74.9	84	55.6	50.2	44	62.5	56	69.6	74.9	60.8	45.2	72.2	48.7	54.9	69.6	79.1	58.1	63	82.7	45.5
Uridine	19.7	15.7	18.7	20	13.6	15.6	12.5	8.9	20.1	16.4	11.4	17.1	16.8	16.2	9.8	13.2	18.6	12.5	16.4	13.5	13.5	23.5	9.8	16.9	16	9.4	16.4	17.3	10.1	20.9	14.1	12.4	11.5	11.8	18.3	14	19.8	19.9	16.4	22.1	16.1	21.4	17.4	7.7	12.2	26	11.3	27.2	21.1	10.9	10.9	22.8	21.7	16.2	19.9	11.8	17.2	24.7	20.9	17.2	15.8	23	14.2	6.6	17	6.2	9.7	8.9	17	14.8	12.6	11.7	14.6
Valine	185.5	78.3	44.5	60.7	110.4	102.4	63.4	52.3	72.7	68.3	62.9	45.3	80.6	87	68.4	48	87.9	80.3	103.8	67	85.7	157.8	61.6	121.9	97	82.1	47.6	81.9	63.4	122.4	123.3	82.3	47.5	52.9	138.5	69.7	50.8	49.2	80	47.1	47.5	73.6	74.2	78.5	55.1	55.3	100.9	121	74.2	105.7	137.4	122.1	72.1	78.3	118.2	111.3	85.1	69.1	146.3	82.4	123.5	88.1	79.8	65.8	90.2	53.3	69.3	74.8	179	69.6	98.3	75.4	51.8
Xanthine	129	166.5	120.6	127.1	113.7	137.3	98.9	101.4	132.1	129.6	87.4	97.2	134.9	145.5	110.1	114	124.2	110.3	129.7	111.5	115	147.3	110.2	126.5	142	119.5	113.1	160.1	115.5	133.9	131.5	155.5	101.5	107.8	128.4	118	120.2	107.9	102.2	136.4	103.7	150.7	133.1	99.5	69.1	123.1	109.2	152.6	127.9	102.4	126.5	124.9	152.5	127.2	137.1	133.1	118.1	110.6	169.6	138.8	121.8	135.4	129.8	97.2	77.9	93.9	116.6	137.4	141.4	115.2	131.8	135.9	108.7
myo-Inositol	1677	2326.3	1795	2039.9	1617.1	1954.9	1451.4	1385.9	2080.3	1842.2	1197.5	1487.7	1847.8	2026.9	1651.4	1619.2	1866.7	1593.1	2194.5	1672.5	1722.5	2034.2	1890.6	1524.3	1796.2	1688.9	1700.1	2069.9	1531.6	1851.3	1819.4	2094.9	1465.5	1568.6	1536.7	1634.3	1824	1664.8	1397.9	1882.8	1398.1	2187.1	1810.7	1322.7	905.5	1827.4	1533	2572.5	2195.4	1487.6	1707.5	1769.1	2514.4	1940.8	2333.2	2022.7	2083	2025	2922.7	2088	2043.3	2908	2457.3	1701.8	1800.2	1495.2	2201.3	2766.6	3059.2	2353.7	2240.6	2911.2	1523
sn-Glycero-3-phosphocholine	55.8	60.8	91.6	111.6	53.6	77.1	72.7	62	98.9	82.2	56.1	112.8	69.2	67.4	69.9	45.4	65.7	65.6	58.8	58.5	59.6	81.2	53.6	93.5	98.4	92.7	97.2	57.1	37.3	75.8	69.5	42.9	88.8	42.3	55.5	60.9	74.5	144.3	40.3	88	67.4	145.1	102.6	25.9	48.4	155.3	45.3	131.4	134.8	36.3	35.9	113.3	145.7	73.4	67.3	65.3	158.6	185.3	215	132.5	54.3	145.1	147.5	54.9	44.6	42.8	118.8	109.9	133.4	156.3	110.6	107.4	69.8
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem
4-Aminobutyrate	119
Acetate	176
Alanine	5950
Arginine	6322
Ascorbate	5785
Asparagine	6267
Aspartate	5960
Carnosine	439224
Choline	305
Creatine	586
Cytidine	6175
Dimethylamine	674
Ethanolamine	700
Formate	284
Fumarate	723
Glucose	5793
Glutamate	33032
Glutamine	5961
Glycine	750
Histidine	6274
Hypoxanthine	790
Inosine	6021
Isocitrate	439238
Isoleucine	6306
Lactate	107689
Leucine	6106
Lysine	5962
Malate	525
Mannose	18950
Methanol	887
Methionine	6137
N-Acetylaspartate	65065
Nicotinurate	68499
O-Phosphocholine	1014
O-Phosphoethanolamine	1015
Phenylalanine	6140
Propylene glycol	1030
Putrescine	1045
Pyroglutamate	7405
Serine	5951
Taurine	1123
Threonine	6288
Tryptophan	6305
Tyrosine	6057
Uracil	1174
Uridine	6029
Valine	6287
Xanthine	1188
myo-Inositol	892
sn-Glycero-3-phosphocholine	439285
METABOLITES_END
#END