#METABOLOMICS WORKBENCH mchughce_20191105_105437 DATATRACK_ID:1843 STUDY_ID:ST001280 ANALYSIS_ID:AN002121 PROJECT_ID:PR000865
VERSION             	1
CREATED_ON             	November 19, 2019, 9:55 am
#PROJECT
PR:PROJECT_TITLE                 	Macrophage-Mediated Clofazamine Sequestration is Accompanied by a Shift in Host
PR:PROJECT_TITLE                 	Energy Metabolism
PR:PROJECT_SUMMARY               	Examined the effects of long-term dosing with CFZ of mice, metabolic data on CFZ
PR:PROJECT_SUMMARY               	and sham mice was collected at 0, 2, 4, and 8 weeks, at 8 weeks mice were
PR:PROJECT_SUMMARY               	sacrificed and WB was collected from 6 CFZ treated mice and 7 sham mice
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Clinical Pharmacy, Center for Bioinformatics and Computational Medicine
PR:LABORATORY                    	NMR Metabolomics Laboratory, University of Michigan
PR:LAST_NAME                     	Stringer
PR:FIRST_NAME                    	Kathleen
PR:ADDRESS                       	College of Pharmacy, 428 Church St, Ann Arbor, MI, 48109
PR:EMAIL                         	stringek@med.umich.edu
PR:PHONE                         	734- 647-4775
PR:FUNDING_SOURCE                	NIGMS
#STUDY
ST:STUDY_TITLE                   	Macrophage-Mediated Clofazimine Sequestration is Accompanied by a Shift in Host
ST:STUDY_TITLE                   	Energy Metabolism
ST:STUDY_TYPE                    	4 timepoints for urine collection, whole blood collected at sacrifice (8 weeks)
ST:STUDY_SUMMARY                 	Examined the effects of long-term dosing with CFZ of mice, metabolic data on CFZ
ST:STUDY_SUMMARY                 	and sham mice was collected at 0, 2, 4, and 8 weeks, at 8 weeks mice were
ST:STUDY_SUMMARY                 	sacrificed and WB was collected from 6 CFZ treated mice and 7 sham mice
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Clinical Pharmacy
ST:LABORATORY                    	NMR Metabolomics Laboratory, University of Michigan
ST:LAST_NAME                     	Stringer
ST:FIRST_NAME                    	Kathleen
ST:ADDRESS                       	College of Pharmacy, 428 Church St, Ann Arbor, MI, 48109
ST:EMAIL                         	stringek@med.umich.edu
ST:PHONE                         	734-647-4775
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	13, 48 urine Samples, 13 WB Samples
ST:NUM_MALES                     	13
ST:PUBLICATIONS                  	10.1016/j.xphs.2016.12.009
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57Bl6
SU:AGE_OR_AGE_RANGE              	5wks-13wks
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Laboratory (Bar Harbor, ME)
SU:ANIMAL_LIGHT_CYCLE            	12hr light 12hr dark
SU:ANIMAL_FEED                   	LabDiet 5001 (PMI International, Inc, St. Louis, MO) ad libitum
SU:ANIMAL_WATER                  	ad libitum
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Cage1	Cage1_Wk0	Condition:Placebo | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage2	Cage2_Wk0	Condition:Placebo | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.66; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage3	Cage3_Wk0	Condition:Placebo | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.43; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage4	Cage4_Wk0	Condition:Placebo | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.43; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage5	Cage5_Wk0	Condition:Placebo | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.67; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage6	Cage6_Wk0	Condition:Placebo | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.65; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage7	Cage7_Wk0	Condition:CFZ | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.5; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage8	Cage8_Wk0	Condition:CFZ | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.54; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage9	Cage9_Wk0	Condition:CFZ | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.5; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage10	Cage10_Wk0	Condition:CFZ | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.72; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage11	Cage11_Wk0	Condition:CFZ | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.73; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage12	Cage12_Wk0	Condition:CFZ | Timepoint (weeks):-	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.51; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage1	Cage1_Wk2	Condition:placebo | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.77; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage2	Cage2_Wk2	Condition:placebo | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.69; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage3	Cage3_Wk2	Condition:placebo | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.62; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage4	Cage4_Wk2	Condition:placebo | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.79; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage5	Cage5_Wk2	Condition:placebo | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.52; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage6	Cage6_Wk2	Condition:placebo | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.87; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage7	Cage7_Wk2	Condition:CFZ | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.26; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage8	Cage8_Wk2	Condition:CFZ | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.7; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage9	Cage9_Wk2	Condition:CFZ | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.83; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage10	Cage10_Wk2	Condition:CFZ | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage11	Cage11_Wk2	Condition:CFZ | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.92; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage12	Cage12_Wk2	Condition:CFZ | Timepoint (weeks):2	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.5; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage1	Cage1_Wk4	Condition:placebo | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.52; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage2	Cage2_Wk4	Condition:placebo | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.52; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage3	Cage3_Wk4	Condition:placebo | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.51; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage4	Cage4_Wk4	Condition:placebo | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.5; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage5	Cage5_Wk4	Condition:placebo | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.92; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage6	Cage6_Wk4	Condition:placebo | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.83; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage7	Cage7_Wk4	Condition:CFZ | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.72; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage8	Cage8_Wk4	Condition:CFZ | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.63; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage9	Cage9_Wk4	Condition:CFZ | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.75; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage10	Cage10_Wk4	Condition:CFZ | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.52; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage11	Cage11_Wk4	Condition:CFZ | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage12	Cage12_Wk4	Condition:CFZ | Timepoint (weeks):4	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=-; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage1	Cage1_Wk8	Condition:placebo | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage2	Cage2_Wk8	Condition:placebo | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage3	Cage3_Wk8	Condition:placebo | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage4	Cage4_Wk8	Condition:placebo | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage5	Cage5_Wk8	Condition:placebo | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage6	Cage6_Wk8	Condition:placebo | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage7	Cage7_Wk8	Condition:CFZ | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage8	Cage8_Wk8	Condition:CFZ | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage9	Cage9_Wk8	Condition:CFZ | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage10	Cage10_Wk8	Condition:CFZ | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage11	Cage11_Wk8	Condition:CFZ | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
SUBJECT_SAMPLE_FACTORS           	Cage12	Cage12_Wk8	Condition:CFZ | Timepoint (weeks):8	Sample Type=Mouse Urine; Initial Vol (uL)=500; NMR pH=6.6; KEGG ID=-
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine: 18 hour collection from metabolic cages. At the end of each collection
CO:COLLECTION_SUMMARY            	urine volume was measured and centrifuged (2000xg, 10 mins, °C). Internal
CO:COLLECTION_SUMMARY            	standard was added equivalent to 10% of sample volume, aliquots were transferred
CO:COLLECTION_SUMMARY            	into screw-top cryotubes and stored at -80°C. WB: cardiac puncture after
CO:COLLECTION_SUMMARY            	anesthesia. Collected by cardiac puncture and transferred to a microcentrifuge
CO:COLLECTION_SUMMARY            	tube containing sodium heparin in an ice water bath. Stored @ -80°C within 10
CO:COLLECTION_SUMMARY            	minutes of collection
CO:COLLECTION_PROTOCOL_FILENAME  	MouseUrineCollection,Processing_MetabolicCages.V1.5.pdf
CO:COLLECTION_PROTOCOL_COMMENTS  	Urine Collected 4 times over 8 weeks, each collection over 18 hours
CO:SAMPLE_TYPE                   	Urine
CO:COLLECTION_METHOD             	From Metabolic cages
CO:COLLECTION_FREQUENCY          	2 weeks
CO:COLLECTION_DURATION           	18hr
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	Sterile 2mL microcentrifuge tubes
CO:STORAGE_VIALS                 	Sterile 2mL microcentrifuge tubes
CO:COLLECTION_TUBE_TEMP          	Room temp
#TREATMENT
TR:TREATMENT_SUMMARY             	For treated mice: CFZ dissolved in sesame oil, added to chow, as 0.03% to
TR:TREATMENT_SUMMARY             	powdered feed mix, chow provided ad libitum
TR:TREATMENT_ROUTE               	CFZ dissolved in sesame oil, added to chow, chow provided ad libitum
TR:TREATMENT_DOSE                	0.03% CFZ to powdered feed mix
TR:TREATMENT_DOSEDURATION        	8 weeks
TR:TREATMENT_VEHICLE             	sesame oil (Shirakiku, Japan)
TR:ANIMAL_ACCLIMATION_DURATION   	1 week
TR:ANIMAL_ENDP_EUTHANASIA        	exsanguination while deeply anethetied with an intraperitoneal injection of
TR:ANIMAL_ENDP_EUTHANASIA        	ketamine (100mg/kg) and xlazine (10mg/kg)
TR:TREATMENT_COMPOUND            	Clofazamine (C8895; Sigma-Aldrich, St. Louis, MO)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Urine: centrifugation (2000xg, 10mins, 4°C) before NMR
SP:PROCESSING_METHOD             	centrifugation
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:SAMPLE_SPIKING                	DSS-IS2 (Chenomx, Inc)
#ANALYSIS
AN:ACQUISITION_DATE              	1/29/2014, 5/15/14, 5/19/14, 5/20/14, 5/21/14, 5/22/14, 5/23/14, 10/23/14, 11/11/14, 11/24/14
#NMR
NM:INSTRUMENT_NAME               	Varian 500 MHz
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:NMR_COMMENTS                  	Arrayed for water saturation frequency and 90deg. pulse width for each sample
NM:SPECTROMETER_FREQUENCY        	500 MHz
NM:NMR_PROBE                     	ONE-Probe
NM:NMR_SOLVENT                   	D2O
NM:NMR_TUBE_SIZE                 	5mm
NM:SHIMMING_METHOD               	Auto shim (gradient shimming), manual when necessary.
NM:PULSE_SEQUENCE                	1D-NOESY
NM:WATER_SUPPRESSION             	saturation at 80 Hz induced field strength
NM:PULSE_WIDTH                   	5.5ms
NM:OFFSET_FREQUENCY              	around -178Hz
NM:CHEMICAL_SHIFT_REF_CPD        	DSS-d6 IS-2 (Chenomx)
NM:TEMPERATURE                   	25
NM:NUMBER_OF_SCANS               	32
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	μM
NMR_METABOLITE_DATA_START
Samples	Cage1_Wk0	Cage2_Wk0	Cage3_Wk0	Cage4_Wk0	Cage5_Wk0	Cage6_Wk0	Cage7_Wk0	Cage8_Wk0	Cage9_Wk0	Cage10_Wk0	Cage11_Wk0	Cage12_Wk0	Cage1_Wk2	Cage2_Wk2	Cage3_Wk2	Cage4_Wk2	Cage5_Wk2	Cage6_Wk2	Cage7_Wk2	Cage8_Wk2	Cage9_Wk2	Cage10_Wk2	Cage11_Wk2	Cage12_Wk2	Cage1_Wk4	Cage2_Wk4	Cage3_Wk4	Cage4_Wk4	Cage5_Wk4	Cage6_Wk4	Cage7_Wk4	Cage8_Wk4	Cage9_Wk4	Cage10_Wk4	Cage11_Wk4	Cage12_Wk4	Cage1_Wk8	Cage2_Wk8	Cage3_Wk8	Cage4_Wk8	Cage5_Wk8	Cage6_Wk8	Cage7_Wk8	Cage8_Wk8	Cage9_Wk8	Cage10_Wk8	Cage11_Wk8	Cage12_Wk8
Factors	Condition:Placebo | Timepoint (weeks):-	Condition:Placebo | Timepoint (weeks):-	Condition:Placebo | Timepoint (weeks):-	Condition:Placebo | Timepoint (weeks):-	Condition:Placebo | Timepoint (weeks):-	Condition:Placebo | Timepoint (weeks):-	Condition:CFZ | Timepoint (weeks):-	Condition:CFZ | Timepoint (weeks):-	Condition:CFZ | Timepoint (weeks):-	Condition:CFZ | Timepoint (weeks):-	Condition:CFZ | Timepoint (weeks):-	Condition:CFZ | Timepoint (weeks):-	Condition:placebo | Timepoint (weeks):2	Condition:placebo | Timepoint (weeks):2	Condition:placebo | Timepoint (weeks):2	Condition:placebo | Timepoint (weeks):2	Condition:placebo | Timepoint (weeks):2	Condition:placebo | Timepoint (weeks):2	Condition:CFZ | Timepoint (weeks):2	Condition:CFZ | Timepoint (weeks):2	Condition:CFZ | Timepoint (weeks):2	Condition:CFZ | Timepoint (weeks):2	Condition:CFZ | Timepoint (weeks):2	Condition:CFZ | Timepoint (weeks):2	Condition:placebo | Timepoint (weeks):4	Condition:placebo | Timepoint (weeks):4	Condition:placebo | Timepoint (weeks):4	Condition:placebo | Timepoint (weeks):4	Condition:placebo | Timepoint (weeks):4	Condition:placebo | Timepoint (weeks):4	Condition:CFZ | Timepoint (weeks):4	Condition:CFZ | Timepoint (weeks):4	Condition:CFZ | Timepoint (weeks):4	Condition:CFZ | Timepoint (weeks):4	Condition:CFZ | Timepoint (weeks):4	Condition:CFZ | Timepoint (weeks):4	Condition:placebo | Timepoint (weeks):8	Condition:placebo | Timepoint (weeks):8	Condition:placebo | Timepoint (weeks):8	Condition:placebo | Timepoint (weeks):8	Condition:placebo | Timepoint (weeks):8	Condition:placebo | Timepoint (weeks):8	Condition:CFZ | Timepoint (weeks):8	Condition:CFZ | Timepoint (weeks):8	Condition:CFZ | Timepoint (weeks):8	Condition:CFZ | Timepoint (weeks):8	Condition:CFZ | Timepoint (weeks):8	Condition:CFZ | Timepoint (weeks):8
1-Methylnicotinamide	0.6072	0.40284	0.54348	0.53676	0.52503	0.47229	0.61072	0.4113	0.63546	0.52668	0.35624	0.5928	0.66005	0.57288	0.46506	0.48873	0.65632	0.41572	0.68775	0.3216	0.55188	0.60032	0.525	0.62985	0.5225	0.57875	0.32453	0.51823	0.8745	0.65575	0.62216	0.40677	0.732	0.48615	0.55423	0.87945	0.77634	0.81558	0.52111	0.581035	0.7719	0.6936	0.74576	0.29781	0.38532	0.46508	0.40482	0.7184
2-Oxoglutarate	15.87828	6.92577	8.74902	9.29178	10.72592	6.10233	9.26772	12.07935	21.14532	8.31688	6.705415	8.98482	16.29829	15.68644	11.70792	20.86029	20.66912	12.43056	15.04195	12.2998	29.8816	28.25424	21.3582	20.75034	12.548	10.06475	17.09571	20.11991	25.38162	12.67554	12.7501	16.9407	23.6943	13.121325	11.44788	13.8039	29.50434	20.34442	21.18881	33.420205	23.2596	9.5598	8.32704	8.88867	21.55764	16.32988	10.22008	17.9052
2-Oxoisocaproate	3.1592	1.92915	2.44902	3.02778	1.82062	2.01669	2.40636	2.76075	2.3478	1.95932	1.72207	3.5061	2.1715	2.87252	1.89612	3.23367	3.81792	2.88344	4.7593	2.1136	3.57112	3.85	3.4938	5.48769	3.05325	2.524	1.88632	2.76399	3.80952	3.03107	3.03578	1.86669	2.7552	2.020375	2.16752	4.11576	4.47279	2.9072	2.37212	2.80098	2.4624	2.7177	1.49536	0.85905	1.85224	1.81048	1.49084	3.44
3-Indoxylsulfate	1.4366	0.76518	0.82068	1.4661	1.05737	1.34823	1.34156	1.52595	1.45992	1.1242	0.787305	1.20198	1.63314	1.67412	1.88922	1.49655	1.93728	1.04386	1.9411	1.1152	1.31796	1.68644	1.1606	2.03736	1.814	1.35525	0.86564	1.06053	1.82094	2.07776	0.8965	0.68103	1.2423	0.69685	0.63498	1.04346	2.74398	2.19696	1.63835	2.063425	2.3451	1.6782	0.91984	0.59031	1.15232	1.35016	1.21628	1.6288
Acetate	1.28084	1.81413	1.25832	0.95202	4.23464	2.48586	1.51404	1.2357	1.28394	1.64912	1.374955	2.33142	3.70531	1.68252	2.02791	3.07065	1.68864	5.65554	1.6142	1.9126	1.60748	1.94124	1.2808	1.39542	1.3355	2.3175	1.16603	1.6124	1.54275	2.46519	0.90992	0.6972	0.7677	0.70525	1.10466	1.28436	3.26268	1.081	1.77475	1.367275	0.9963	2.4063	0.60432	0.47448	4.17092	0.70196	1.2142	1.1628
Allantoin	50.67612	33.55317	56.87136	56.2167	49.08149	37.60653	53.28312	40.21515	45.35622	38.81812	30.86221	47.89434	56.68432	48.44532	43.71886	35.56773	49.42048	39.22208	59.486	28.1112	45.48964	53.28596	52.7584	64.67058	50.27025	44.9735	26.80322	34.133	57.71502	47.72011	50.86532	33.09621	61.6125	40.374775	46.60054	62.86434	70.66518	59.57644	37.30912	51.59245	62.5695	44.5971	50.59248	24.18651	42.65248	55.05388	39.90636	82.2912
Ascorbate	12.39744	5.24637	11.05818	8.94888	9.05838	5.8734	13.6774	7.40025	8.022	7.2996	6.695195	9.41031	13.19412	6.9342	10.13127	8.99151	12.20928	7.08966	24.0653	11.426	10.73464	21.2002	14.4202	30.6657	11.1945	11.97225	9.58154	8.53325	13.28382	9.74939	8.67834	3.71868	7.7094	5.181225	5.20828	13.70028	16.50606	14.41594	7.83494	14.921725	13.2543	10.9329	0.78224	0.26109	1.7485	1.5204	0.84058	6.2708
Betaine	1.22672	0.63423	0.30996	0.41688	0.64027	0.40326	0.59752	0.8649	0.6342	1.06084	0.62853	1.40244	1.53553	1.28548	1.12355	1.26522	1.12	1.14494	1.29675	0.8814	1.26112	1.6786	1.5756	1.67271	0.88275	1.34725	0.91154	0.78126	1.12761	1.0578	1.3299	0.53487	0.7932	0.89355	1.07464	1.94073	0.98553	0.68632	0.56079	0.853125	0.6063	0.5604	1.05536	0.46017	1.00464	0.82628	0.77324	1.8304
Carnitine	0.57992	0.37773	0.2961	0.34074	0.52331	0.48516	0.37796	0.39285	0.36498	0.49852	0.502605	0.53079	0.5332	0.49	0.39215	0.41613	0.40672	0.52516	0.2324	0.1898	0.23324	0.25564	0.4232	0.31707	0.3185	0.37175	0.30107	0.31378	0.51909	0.37754	0.25564	0.20517	0.2565	0.203875	0.33915	0.2871	0.53295	0.414	0.38316	0.42042	0.4383	0.3771	0.30096	0.12051	0.26624	0.27944	0.2002	0.3784
Choline	0.54868	0.29619	0.24276	0.2376	0.32852	0.28119	0.34936	0.3267	0.3297	0.44924	0.318645	0.44655	0.51041	0.40852	0.31924	0.45243	0.4096	0.40926	18.7474	11.1238	14.98924	16.76556	15.572	20.74215	0.37325	0.415	0.24157	0.40484	0.44418	0.43688	6.67018	4.7292	7.0869	5.488175	5.72508	10.36134	0.5016	0.34776	0.32116	0.336245	0.2844	0.4764	3.42896	1.66725	3.82824	3.05508	2.88886	7.096
Citrate	64.88372	25.13835	30.16314	48.83328	39.06851	27.2571	24.54232	54.97785	27.24498	29.50376	27.907535	24.84651	47.47974	50.98128	24.03845	42.82872	43.49888	22.1027	29.38565	14.9126	28.4942	47.32196	51.634	47.95206	33.90475	30.95275	33.27053	38.26173	70.15206	30.01787	46.00662	51.31917	47.8155	46.2665	32.45922	54.03123	40.38906	64.1125	32.82032	79.69416	59.6478	29.5575	51.15104	18.62478	23.81262	50.34064	22.66966	49.2396
Creatine	13.18856	11.27466	8.98254	13.36932	9.78465	6.44904	9.24528	11.06325	6.29118	7.34976	6.70213	10.28937	18.50118	17.2396	14.42928	16.88577	14.56192	12.36216	17.2872	9.902	16.11036	17.09456	12.5162	12.33687	8.7015	11.845	9.44197	11.66641	11.12364	9.77433	14.4122	9.59511	13.3641	12.259975	12.39959	16.53894	17.29038	13.95456	9.7154	14.66374	6.4842	14.5377	13.9696	3.84768	8.82492	8.32804	7.29924	13.398
Creatinine	9.19688	5.92326	8.20092	8.59248	6.79099	6.89559	8.66624	7.2234	8.1732	7.11744	6.054985	9.40485	9.33745	11.33104	8.04885	9.19314	11.84512	9.0915	12.2689	6.126	11.12552	12.6896	11.124	14.02557	10.72625	10.8475	6.53191	9.56739	14.18604	12.30531	11.67056	7.77042	11.4921	8.475425	10.30731	14.92986	16.01301	14.1956	9.83041	13.447525	13.0884	11.4435	8.5416	4.27095	7.8559	10.02988	7.63646	14.9144
Dimethylamine	2.28888	1.87893	1.91352	2.18214	3.0917	1.82364	2.74208	1.7757	2.07606	2.343	1.654545	2.90901	3.79776	3.948	3.11719	2.58489	2.98496	2.6315	5.75715	3.4424	4.36156	5.12568	4.8758	5.27553	3.93675	3.8915	1.95517	2.38351	3.52638	3.8141	3.89686	2.55507	3.5499	2.525425	3.90355	5.15757	7.08909	3.43712	2.80426	3.45709	3.7794	3.6828	3.14928	1.92492	4.00218	3.5378	3.7414	5.7316
Formate	0.33	0.36639	0	0.20952	0.41108	0.34164	0.26796	0.2646	0.19488	0.43692	0.17885	0.34125	0	0.3206	0.26887	0.21285	0.29376	0.50654	0.4179	0.2074	0.37352	0.4228	0.3358	0.3354	0.16075	0.284	0.15079	0.16327	0.23925	0.28552	0.25564	0.14826	0.2103	0.12005	0.16131	0.53658	0.27018	0.22632	0.18755	0.2457	0.1998	0.3612	0.66368	0.13896	0.54002	0.13384	0.20982	0.2524
Glycine	1.4718	1.17261	1.176	1.1853	1.5136	1.25697	1.31252	0.9522	1.18566	1.30064	1.12858	1.54167	0.81657	1.56016	1.5939	2.0361	1.97376	1.55344	2.01915	1.7574	1.85472	2.49368	2.0808	2.41566	1.635	2.35825	1.32124	1.59964	2.42187	2.06443	1.53362	0.9576	1.5462	1.106875	1.42538	1.72788	3.08655	1.77744	1.69694	1.81909	1.5951	2.3898	0.91584	0.55899	1.24722	1.07296	1.05898	1.5716
Glycolate	0.79068	0.56997	2.72202	0.78732	0.86086	0.64701	0.60632	0.59175	0.735	0.66484	0.382885	0.81783	0.4386	0.84336	0.83766	0.62304	0.46848	0.77444	0.60655	0.471	0.86016	0.83384	0.6916	0.84006	1.28075	0.91075	0.60129	0.76328	1.39359	0.98255	0.8305	0.58548	0.8841	0.5145	0.63441	0.72402	1.55952	1.16702	0.75981	1.47693	1.4208	0.7338	0.53312	0.39213	0.82992	0.71736	0.65598	1.0652
Hippurate	0.8228	0.76545	0.35994	0.69444	0.73057	5.87496	6.26472	0.58995	3.10254	0.7722	5.446165	7.87839	0.8987	0.9772	0.76958	0.7656	0.84032	6.35512	9.0139	4.8026	4.92016	9.62556	9.4058	9.55422	4.1065	7.88525	0.59109	0.56028	8.35362	7.04125	8.92122	6.72231	4.6371	6.60625	8.76755	11.1507	9.50076	8.1581	5.28736	1.185275	7.6191	8.4618	10.43488	4.46355	7.27246	10.10156	8.64578	14.5272
Lactate	0	1.58517	3.37974	0	6.89978	9.00705	0.46992	2.00025	2.51286	0.98824	0.44238	1.63332	2.1887	1.97764	1.83149	0.88968	2.9104	8.02066	0.3164	0.663	0.66108	0.8498	1.5332	0	0.24975	1.159	2.50342	0.30305	0.23595	0	0.92378	0.54096	0.7629	0.858025	1.85573	0.19899	1.75104	0	1.08965	0.743015	0.7101	3.1401	0.1032	0.14184	3.20866	0.315	0.84968	0.5416
Methionine	1.09956	0.6102	0.4326	0.5346	0.78991	0.45474	0.57728	0.68985	0.6237	0.81092	0.57305	1.02726	1.60347	0.76188	0.86503	1.14114	1.64448	1.12328	0.9002	0.6688	0.60144	0.81928	0.5028	1.05183	1.697	0.95675	0.60622	1.03936	1.70544	1.12445	0.44418	0.37527	0.3894	0.221375	0.36803	1.27017	2.61972	0.79856	0.68758	1.084265	1.3071	1.371	0.10592	0.02853	0.27612	0.15624	0.21138	0.4308
Methylamine	2.6488	2.22021	1.48134	2.0034	2.05024	1.67622	2.00904	2.03085	1.27302	2.13796	1.712945	2.92734	4.80826	4.90588	3.76947	3.88773	3.7024	3.94136	4.5143	2.9224	2.35088	4.79248	3.94	4.6722	4.184	4.79375	2.5483	3.26714	4.36557	5.06626	3.48678	2.6124	3.1788	2.6558	3.47206	4.81041	6.64905	4.36586	3.45123	3.999905	4.2945	5.9736	3.57664	1.73466	3.86932	3.85896	3.25416	6.354
N,N-Dimethylglycine	1.21044	0.76626	0.61446	0.90558	0.84667	0.62088	0.78408	0.98505	0.54012	0.8184	0.608455	1.04091	1.37686	1.00184	0.7291	0.92862	0.73888	0.72808	1.2859	0.6186	0.85932	0.94136	0.9244	1.36461	0.698	0.693	0.52768	0.63191	0.64317	0.67252	1.18932	0.74508	0.8784	0.879375	0.87476	1.78926	0.61503	0.5221	0.46004	0.648375	0.363	0.6231	1.29744	0.56412	0.84058	0.85148	0.7813	1.7584
N-Carbamoyl-β-alanine	8.03132	4.01166	5.57676	5.99508	5.64031	5.21274	6.66468	5.418	5.64186	4.98388	3.729935	6.85776	5.18838	5.65684	4.09837	5.28396	5.70912	5.49024	10.0513	5.3722	8.1242	7.19628	5.6154	10.62087	6.92275	5.9955	3.03297	4.21573	6.79305	7.40546	9.70398	7.26222	10.1985	6.8523	7.45864	15.12456	9.9522	6.37606	4.35519	5.70934	5.3808	8.3391	7.2728	4.09437	7.06602	6.6108	4.95976	14.3688
N-Isovaleroylglycine	2.40636	1.36836	1.5204	1.82682	2.1715	1.86459	1.78596	1.71225	1.89252	1.67684	1.205595	2.35365	2.19429	1.94824	2.32484	2.76111	2.27712	2.43922	2.63935	1.8392	2.16832	2.41388	2.2106	3.53535	2.242	2.368	1.87068	2.53199	3.05316	2.87541	1.86604	1.11468	2.0298	1.000475	1.23519	1.87605	4.6683	3.98728	2.59501	3.432065	2.6808	2.6319	0.50128	0.35316	0.87256	1.11748	0.91624	1.6772
Phenylalanine	2.48512	1.26873	1.49688	2.26908	1.62196	0.86112	1.55936	2.08485	1.58172	1.72524	1.036235	1.72653	2.47852	2.44188	2.11715	2.09583	3.06688	0.95646	2.24245	1.5592	1.55372	2.77284	1.8986	2.64498	2.3075	2.11	1.1883	1.34473	2.38029	1.53252	1.37962	1.52775	1.7346	1.106175	1.20688	2.35389	3.4713	2.64224	1.93595	2.189915	2.916	2.2863	1.44592	0.78984	1.51892	1.81384	1.82962	2.6392
Succinate	7.10204	4.05432	4.89678	6.26076	4.55714	3.92106	4.0612	5.1039	4.3533	4.60988	5.4239	4.51542	6.39367	6.54136	4.86381	6.51255	5.848	5.75244	5.0687	4.0164	5.46588	7.58408	7.6072	7.24698	4.08525	4.0435	5.30723	5.15997	8.36583	6.05483	5.76642	5.73951	5.9019	5.327175	5.31601	6.17298	8.16297	7.63416	7.00445	9.080435	5.553	3.7128	4.6152	2.97306	4.83106	5.41016	4.32536	6.0272
Taurine	86.47276	57.3021	78.88062	95.26518	74.65101	59.75073	72.95332	76.74795	46.06266	67.38688	50.67222	83.60781	97.80565	91.50316	77.92837	88.45254	93.7184	81.00498	75.3375	53.015	66.75396	93.30132	75.4998	87.6213	81.0075	82.73775	46.94601	73.70553	113.26458	60.75599	62.37616	57.00996	63.0195	54.055575	60.4295	81.27669	124.7217	92.93702	68.5937	90.903995	97.605	73.2471	35.83744	24.09966	25.4943	35.67424	29.10778	52.6668
Trigonelline	1.4212	1.12077	0.46032	1.06542	0.90601	0.7293	0.98648	0.94905	0.73752	1.03488	0.76504	1.11111	1.58455	1.64724	1.2006	1.4124	1.2352	1.20612	1.70065	0.9914	1.4238	1.82364	1.7494	1.60251	0.9125	1.3685	0.84014	1.11186	1.18734	1.12359	1.08152	0.98574	0.9468	0.96425	1.42367	1.46223	1.38681	1.05248	0.8339	1.08472	0.9657	1.1856	1.17232	0.52155	0.90012	0.95536	0.9932	1.3372
Trimethylamine	6.47548	5.38596	3.61662	6.36174	3.78486	3.09816	5.24128	4.1913	3.56118	4.36876	3.138635	6.72594	6.74197	13.97508	11.53887	5.92944	8.76064	7.57112	20.29335	10.8168	14.49308	16.709	17.89	20.40675	18.8845	14.70175	6.89197	7.26305	11.75361	15.54708	12.51184	9.36873	12.795	8.499925	12.64241	19.7802	22.75611	11.16374	8.84585	17.417855	16.4988	13.3953	10.50208	5.32728	12.01148	11.99912	11.21458	21.0996
Trimethylamine N-oxide	1.01244	0.68337	0.7518	1.2798	1.15111	0.73671	1.07976	0.612	0.588	0.62128	0.798255	1.03974	1.35837	1.65228	1.37448	0.72732	1.01856	0.91276	4.67915	2.3214	3.024	3.66716	4.032	4.50801	2.61	1.4695	1.04975	0.69339	2.05689	2.6918	2.92402	2.1357	2.6586	1.9733	2.73562	4.15107	4.05897	1.72132	1.35656	2.4661	2.5584	0.9822	3.34656	1.41489	2.37328	3.29504	3.03186	5.194
Tyrosine	1.0164	0.61074	0.4263	0.71766	0.69187	0.50466	0.68816	0.80235	0.71904	0.8976	0.494575	0.79599	0.66005	0.49532	0.45885	0.73887	0.59552	0.62168	0.98175	0.466	1.0794	0.96908	1.0236	1.12632	0.8345	0.8805	0.49844	0.63829	0.60027	0.7697	0.58718	0.39984	0.5307	0.44975	0.47576	0.88902	1.11093	0.6923	0.54653	0.642005	0.7902	0.7188	0.37824	0.23427	0.53274	0.48664	0.33696	0.9212
Urea	875.76236	736.2171	429.59238	753.19038	898.53316	977.0904	745.41412	622.46475	764.27568	1125.23356	652.818195	802.47492	1207.77282	687.28744	488.16833	711.25923	496.22368	981.15658	678.14425	488.469	592.85604	545.51476	455.3118	790.48437	426.62175	865.8685	350.07335	592.00078	473.97141	691.87172	314.2755	365.24313	450.33	249.37535	347.93579	516.61929	1260.71175	648.05076	511.67639	722.147335	669.5745	1019.4312	390.57984	316.2825	789.36078	781.7936	835.77416	1111.6616
cis-Aconitate	9.075	5.36733	5.6511	6.9714	6.46118	4.58094	6.01964	5.47335	5.51838	5.18232	5.36258	5.30205	8.24396	6.81632	6.35076	6.90492	9.66432	5.1338	8.59285	4.0526	8.67104	8.98576	8.7234	9.56085	6.43575	6.7855	4.624	6.84052	11.55	6.91182	8.03264	6.40164	10.6143	5.941075	7.18466	9.933	11.95746	9.8463	8.4692	9.579115	8.6472	6.5802	5.21344	2.99916	6.10714	7.13384	4.54142	10.2076
trans-Aconitate	5.22368	4.58568	1.51494	4.59486	3.71993	2.90394	4.03348	3.8187	3.75816	2.97748	3.416765	4.12659	4.7902	7.59164	5.36751	5.30772	5.02336	5.15318	6.91145	3.529	5.8296	7.33852	7.1014	7.09761	4.9125	5.59975	3.25329	4.2427	5.89182	4.62637	5.33434	4.4121	3.9684	4.629275	5.67834	6.98775	6.71346	6.81352	4.17849	6.855485	6.1833	6.0771	7.59216	2.97126	5.18284	5.91108	5.87548	8.8952
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID
1-Methylnicotinamide	C02918
2-Oxoglutarate	C00026
2-Oxoisocaproate	C00233
3-Indoxylsulfate	N/A
Acetate	C00033
Allantoin	C01551
Ascorbate	C00072
Betaine	C00719
Carnitine	C00318
Choline	C00114
Citrate	C00158
Creatine	C00300
Creatinine	C00791
Dimethylamine	C00543
Formate	C00058
Glycine	C00037
Glycolate	C00160
Hippurate	C01586
Lactate	C00186
Methionine	C00073
Methylamine	C00218
N,N-Dimethylglycine	C01026
N-Carbamoyl-β-alanine	C02642
N-Isovaleroylglycine	N/A
Phenylalanine	C00079
Succinate	C00042
Taurine	C00245
Trigonelline	C01004
Trimethylamine	C00565
Trimethylamine N-oxide	C01104
Tyrosine	C00082
Urea	C00086
cis-Aconitate	C00417
trans-Aconitate	C02341
METABOLITES_END
#END