#METABOLOMICS WORKBENCH tcavallo_20170105_095628 DATATRACK_ID:814 STUDY_ID:ST000535 ANALYSIS_ID:AN000814 PROJECT_ID:PR000394
VERSION             	1
CREATED_ON             	January 24, 2017, 1:35 pm
#PROJECT
PR:PROJECT_TITLE                 	CHEAR Urine Reference Material Proficiency Test NMR
PR:PROJECT_TYPE                  	CHEAR-UT-1
PR:PROJECT_SUMMARY               	CHEAR Reference Material Urine was provided by Emory University.  The material
PR:PROJECT_SUMMARY               	was prepared and analyzed using the NMR metabolomics workflow of the Eastern
PR:PROJECT_SUMMARY               	Regional Metabolomics Resource Core. Data of six samples were acquired of the
PR:PROJECT_SUMMARY               	sample reference material prepared in replicate.
PR:INSTITUTE                     	RTI International
PR:DEPARTMENT                    	Discovery-Sciences-Technology (DST)
PR:LABORATORY                    	RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core
PR:LAST_NAME                     	Fennell
PR:FIRST_NAME                    	Timothy
PR:ADDRESS                       	3040 E Cornwallis Road, Research Triangle Park, NC 27709
PR:EMAIL                         	fennell@rti.org
PR:PHONE                         	919-485-2781
#STUDY
ST:STUDY_TITLE                   	CHEAR Urine Reference Material Proficiency Test NMR (Part I)
ST:STUDY_TYPE                    	Metabolomics
ST:STUDY_SUMMARY                 	CHEAR Reference Material Urine was provided by Emory University.  The material
ST:STUDY_SUMMARY                 	was prepared and analyzed using the NMR metabolomics workflow of the Eastern
ST:STUDY_SUMMARY                 	Regional Metabolomics Resource Core. Data of six samples were acquired of the
ST:STUDY_SUMMARY                 	sample reference material prepared in replicate.
ST:INSTITUTE                     	RTI International
ST:DEPARTMENT                    	Discovery-Sciences-Technology (DST)
ST:LABORATORY                    	RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core
ST:LAST_NAME                     	Fennell
ST:FIRST_NAME                    	Timothy
ST:ADDRESS                       	3040 E Cornwallis Road, Research Triangle Park, NC 27709
ST:EMAIL                         	fennell@rti.org
ST:PHONE                         	919-485-2781
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	U_1	Sample Type:Replicate	CHEAR ID=CHE000066; Aliquot ID=210
SUBJECT_SAMPLE_FACTORS           	-	U_2	Sample Type:Replicate	CHEAR ID=CHE000066; Aliquot ID=220
SUBJECT_SAMPLE_FACTORS           	-	U_3	Sample Type:Replicate	CHEAR ID=CHE000066; Aliquot ID=230
SUBJECT_SAMPLE_FACTORS           	-	U_4	Sample Type:Replicate	CHEAR ID=CHE000066; Aliquot ID=240
SUBJECT_SAMPLE_FACTORS           	-	U_5	Sample Type:Replicate	CHEAR ID=CHE000066; Aliquot ID=250
SUBJECT_SAMPLE_FACTORS           	-	U_6	Sample Type:Replicate	CHEAR ID=CHE000066; Aliquot ID=260
#COLLECTION
CO:COLLECTION_SUMMARY            	CHEAR Reference Material Urine was provided by Emory University.
#TREATMENT
TR:TREATMENT_SUMMARY             	None
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	A total of 6 CHEAR Urine Reference Material aliquots were thawed on ice for
SP:SAMPLEPREP_SUMMARY            	sample preparation, 400uL of the thawed urine sample were transferred to labeled
SP:SAMPLEPREP_SUMMARY            	tubes on ice where they were mixed with 300uL of NMR Master Mix solution
SP:SAMPLEPREP_SUMMARY            	containing Chenomx ISTD: DSS-d6 and D2O-Phosphate Buffer at 7.4 pH. Sample tubes
SP:SAMPLEPREP_SUMMARY            	were vortexed for 2 min on a multi-tube vortexer and centrifuged at 16,000 rcf
SP:SAMPLEPREP_SUMMARY            	for 5 min. A 600uL of each sample supernatant was transferred into a pre-labeled
SP:SAMPLEPREP_SUMMARY            	5mm 4" NMR tubes for data acquisition on a 700 MHz spectrometer.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:FIELD_FREQUENCY_LOCK          	Deuterium
NM:SPECTROMETER_FREQUENCY        	700 MHz
NM:NMR_PROBE                     	5mm ATMA Cryoprobe
NM:NMR_SOLVENT                   	D
NM:NMR_TUBE_SIZE                 	5
NM:SHIMMING_METHOD               	Topshim
NM:PULSE_SEQUENCE                	noesypr1d
NM:WATER_SUPPRESSION             	yes
NM:PULSE_WIDTH                   	13.0s
NM:POWER_LEVEL                   	25.119W
NM:RECEIVER_GAIN                 	4.5
NM:OFFSET_FREQUENCY              	3296
NM:CHEMICAL_SHIFT_REF_CPD        	DSS
NM:TEMPERATURE                   	300K
NM:NUMBER_OF_SCANS               	64
NM:DUMMY_SCANS                   	4
NM:ACQUISITION_TIME              	3.9s
NM:RELAXATION_DELAY              	2s
NM:SPECTRAL_WIDTH                	12.02ppm
NM:NUM_DATA_POINTS_ACQUIRED      	65536
NM:REAL_DATA_POINTS              	32768
NM:LINE_BROADENING               	0.5Hz
NM:ZERO_FILLING                  	yes
NM:APODIZATION                   	Lorentzian
NM:BASELINE_CORRECTION_METHOD    	polynomial
NM:CHEMICAL_SHIFT_REF_STD        	DSS-d6
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS        	uM
NMR_METABOLITE_DATA_START
Samples	U_1	U_2	U_3	U_4	U_5	U_6
Factors	Sample Type:Replicate	Sample Type:Replicate	Sample Type:Replicate	Sample Type:Replicate	Sample Type:Replicate	Sample Type:Replicate
1-Methylnicotinamide	23.4	31.4	31.9	29	23.8	27.8
2-Aminoadipate	254.7	257	255.3	262.5	260.5	269.2
2-Furoylglycine	79.7	76.1	69.8	81.3	76.7	78.6
2-Hydroxyisobutyrate	30.3	30.7	30.1	31.9	30.2	33.4
3,5-Dibromotyrosine	302.9	308.5	311.8	311.5	340.6	316.7
3-Aminoisobutyrate	120.2	109.1	116.9	113.1	117.8	122.5
3-Hydroxyisovalerate	47.9	44.4	44.5	45.9	46.2	48
3-Indoxylsulfate	176	173	164	163.1	177.7	180.9
3-Methyl-2-oxovalerate	43.5	69.7	80.4	85.3	74.6	79.6
5-Hydroxytryptophan	84.6	77	109.5	119	119.4	118.7
Acetate	11260.5	11188.6	11300.4	11322.5	11329.4	11301.5
Alanine	154.2	157.7	155.2	162.5	161.5	160.2
Benzoate	37.3	46.5	49.5	42.7	42.8	46.7
Betaine	175.6	169.1	146.6	167.3	167.3	177
Citrate	1244.6	1304.1	1297.4	1289.4	1280.7	1294
Creatine	747.9	734.4	721	737.3	722.7	721.5
Creatine phosphate	450.1	440	440.7	459.1	461.7	468.3
Creatinine	4004.8	4181.8	4067	4078.5	4109.1	4076
Dimethylamine	88.8	100.5	92.9	94.8	91.4	100.7
Ethanol	907.9	929.1	909.8	948	929	934.8
Formate	352.2	371.1	365.7	374.3	363.5	366.2
Gluconate	1181.7	1255	1170.3	1265.5	1261.3	1249.9
Glucose	4698.2	5020.6	5047.3	4425.3	4943.9	4922.9
Glycerol	234.7	162.8	183.6	152.1	154.9	189.6
Glycine	817.5	842.1	830.9	860.4	835.8	838.6
Glycolate	400.3	559	557.2	525.4	526.2	535.2
Hippurate	947.9	968.9	959.4	971.9	946.3	1038.7
Histamine	278.6	223.2	328.6	348.9	315.7	305.5
Histidine	326.8	316.8	294.3	296.6	291.2	299.1
Isoleucine	25.1	15.7	21.2	24.2	23.7	24.9
Lactate	407.4	414.4	417.2	423.1	428.4	408.4
Leucine	24.4	21.7	23.2	25	25.6	28
Lysine	189	168.5	181.9	180.8	193.3	190.2
Methanol	1936	117.1	118.8	119.1	117	116.4
Methylmalonate	189.6	191.6	189.6	189.7	188.7	188.8
N,N-Dimethylformamide	46.8	66.5	66.5	67	64.5	67.2
N,N-Dimethylglycine	25.3	24.6	24.5	25.5	25.6	25.5
N-Acetylaspartate	81.7	81.3	82.4	82.7	82.2	82.1
O-Acetylcholine	58	48.6	47.8	48.6	48.3	47.5
Phenylalanine	325	339.6	336.6	302.2	326.3	334.6
Propionate	152.6	160.8	180.5	165.5	161.8	165.4
Propylene glycol	105.5	107.7	108.5	113.6	105.5	109.5
Pyruvate	124.4	152	146.3	146	151.2	129.1
Sarcosine	179.8	171.2	179.2	186.6	184.5	192.6
Succinate	117.2	120.8	118.5	122.9	121	133.9
Taurine	522.5	570.6	545.5	566.9	580	582
Threonate	802.3	824.1	707	669.8	637.9	696.8
Trigonelline	102.7	105.6	106.8	106.5	108	103.6
Trimethylamine	40.5	42.1	40.6	42	41.9	42.2
Trimethylamine N-oxide	207.2	225.3	235.9	225.1	223.5	217.7
Tryptophan	173.5	177.5	187.1	183.7	190.2	182.6
Tyrosine	57.5	63.3	63.2	63.8	59.8	62.7
Urea	29797.8	30184.6	30221.6	33295.2	30582.8	33942.5
Valine	24.6	25.2	25.5	26.2	20.6	25.4
Valproate	39.1	28.3	22.2	27.8	27.5	31.3
cis-Aconitate	37.4	27.5	26.4	35.6	42.7	22.2
sn-Glycero-3-phosphocholine	32.9	31.1	29.5	75	34.3	34
trans-Aconitate	92	91	90.3	95.3	94.1	94.2
π-Methylhistidine	198.7	265.5	206.9	183.8	178.1	202.4
τ-Methylhistidine	149.9	152.8	152.8	158.8	157.9	151
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1-Methylnicotinamide
2-Aminoadipate
2-Furoylglycine
2-Hydroxyisobutyrate
3,5-Dibromotyrosine
3-Aminoisobutyrate
3-Hydroxyisovalerate
3-Indoxylsulfate
3-Methyl-2-oxovalerate
5-Hydroxytryptophan
Acetate
Alanine
Benzoate
Betaine
Citrate
Creatine
Creatine phosphate
Creatinine
Dimethylamine
Ethanol
Formate
Gluconate
Glucose
Glycerol
Glycine
Glycolate
Hippurate
Histamine
Histidine
Isoleucine
Lactate
Leucine
Lysine
Methanol
Methylmalonate
N,N-Dimethylformamide
N,N-Dimethylglycine
N-Acetylaspartate
O-Acetylcholine
Phenylalanine
Propionate
Propylene glycol
Pyruvate
Sarcosine
Succinate
Taurine
Threonate
Trigonelline
Trimethylamine
Trimethylamine N-oxide
Tryptophan
Tyrosine
Urea
Valine
Valproate
cis-Aconitate
sn-Glycero-3-phosphocholine
trans-Aconitate
π-Methylhistidine
τ-Methylhistidine
METABOLITES_END
#END