#METABOLOMICS WORKBENCH alg7534_20170901_124312 DATATRACK_ID:1231 STUDY_ID:ST000891 ANALYSIS_ID:AN001453 PROJECT_ID:PR000620
VERSION             	1
CREATED_ON             	November 9, 2017, 9:40 am
#PROJECT
PR:PROJECT_TITLE                 	Comparison of 1d NOESY presat and optimized PURGE for urine analysis
PR:PROJECT_TYPE                  	NMR pulse sequence comparison with biological samples
PR:PROJECT_SUMMARY               	The pulse sequence commonly used for NMR metabolomics, 1D NOESY presat, and an
PR:PROJECT_SUMMARY               	optimized PURGE pulse sequence, are compared with 10 urine samples.These 10
PR:PROJECT_SUMMARY               	urine samples came from quality control pooled Mormon women urine (OH2050F) and
PR:PROJECT_SUMMARY               	were frozed at -80°C before analysis. All 10 samples were technical replicate,
PR:PROJECT_SUMMARY               	coming from the same pool and sumitted to the same treatment before NMR
PR:PROJECT_SUMMARY               	analysis.
PR:INSTITUTE                     	University of Georgia
PR:DEPARTMENT                    	Complex Carbohydrates Research Center
PR:LABORATORY                    	Complex Carbohydrates Research Center
PR:LAST_NAME                     	Edison
PR:FIRST_NAME                    	Arthur
PR:ADDRESS                       	315 Riverbend Road 30602 Athens GA
PR:EMAIL                         	aedison@uga.edu
PR:PHONE                         	+1-706-542-8156
#STUDY
ST:STUDY_TITLE                   	NMR comparison of urine samples by 1D NOESY presat and PURGE
ST:STUDY_TYPE                    	NMR development for metabolomics
ST:STUDY_SUMMARY                 	Different water suppression pulse sequences, namely 1D NOESY presat and
ST:STUDY_SUMMARY                 	optimized PURGE were compared for urine samples. The original PURGE sequence was
ST:STUDY_SUMMARY                 	also tested to show the postential for lineshape distortions with the pulse
ST:STUDY_SUMMARY                 	sequence.
ST:INSTITUTE                     	University of Georgia
ST:DEPARTMENT                    	Complex Carbohydrates Research Center
ST:LABORATORY                    	Complex Carbohydrates Research Center
ST:LAST_NAME                     	Edison
ST:FIRST_NAME                    	Arthur
ST:ADDRESS                       	315 Riverbend Road 30602 Athens GA
ST:EMAIL                         	aedison@uga.edu
ST:PHONE                         	+1-706-542-8156
ST:NUM_GROUPS                    	1
ST:TOTAL_SUBJECTS                	10
#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           	-	UR41	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR42	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR43	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR44	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR45	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR46	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR47	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR48	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR49	SampleType:Urine	
SUBJECT_SAMPLE_FACTORS           	-	UR50	SampleType:Urine	
#COLLECTION
CO:COLLECTION_SUMMARY            	N/A
#TREATMENT
TR:TREATMENT_SUMMARY             	N/A
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Mixing 540 ?L of urine with 60 ?L D2O potassium buffer + DSS
SP:EXTRACT_STORAGE               	-80 C
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:ACQUISITION_PARAMETERS_FILE   	urine-paper-160923/NOESYPR1D | urine-paper-160923/PURGE_OPTIMIZED | urine-paper-160923/NOESYGPPR1D | urine-paper-160923/PURGE Raw File(s) (filename or directory) | urine-paper-160923/NOESYPR1D | urine-paper-160923/PURGE_OPTIMIZED | urine-paper-160923/NOESYGPPR1D | urine-paper-160923/PURGE
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance III
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:NMR_COMMENTS                  	4 spectra per sample: the first is the noesypr1d, then an optimized version of
NM:NMR_COMMENTS                  	PURGE, then noesygppr1d, and finally the original PURGE (called zgpurge by
NM:NMR_COMMENTS                  	Bruker)
NM:FIELD_FREQUENCY_LOCK          	2824.58 Hz
NM:SPECTROMETER_FREQUENCY        	600 MHz
NM:NMR_PROBE                     	TCI 600 H-C/N-D
NM:NMR_SOLVENT                   	H2O+D2O (90/10) potassium buffer
NM:NMR_TUBE_SIZE                 	5 mm
NM:SHIMMING_METHOD               	Topshim
NM:PULSE_SEQUENCE                	noesypr1d
NM:WATER_SUPPRESSION             	Presaturation
NM:PULSE_WIDTH                   	19.94 ?L
NM:POWER_LEVEL                   	5.5584 W
NM:RECEIVER_GAIN                 	90.5
NM:OFFSET_FREQUENCY              	2824.58 Hz
NM:PRESATURATION_POWER_LEVEL     	0.000088411 W
NM:CHEMICAL_SHIFT_REF_CPD        	TSP
NM:TEMPERATURE                   	300 K
NM:NUMBER_OF_SCANS               	32
NM:DUMMY_SCANS                   	4
NM:ACQUISITION_TIME              	2.726
NM:RELAXATION_DELAY              	4 s
NM:SPECTRAL_WIDTH                	20.03 ppm
NM:NUM_DATA_POINTS_ACQUIRED      	65536
NM:REAL_DATA_POINTS              	32768
NM:LINE_BROADENING               	0.3 Hz
NM:ZERO_FILLING                  	131072
NM:APODIZATION                   	Gaussian
NM:BASELINE_CORRECTION_METHOD    	Polynomial order 2
NM:CHEMICAL_SHIFT_REF_STD        	DSS
#END