#METABOLOMICS WORKBENCH wpathmasiri_20140314_9419291_mwtab.txt DATATRACK_ID:62 TEXT OUTPUT STUDY_ID:ST000030 ANALYSIS_ID:AN000050 PROJECT_ID:PR000025
VERSION             	1
CREATED_ON          	10-02-2015
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics Involved in Early Life Antibiotic Exposures
PR:PROJECT_TYPE                  	Obesity modeling of antibiotic exposure
PR:PROJECT_SUMMARY               	The project Metabolomics Involved in Early Life Antibiotic Exposures profiled a
PR:PROJECT_SUMMARY               	total of 90 samples from five sub-studies (DuraSTAT, TranSTAT, NOD, EstroSTAT
PR:PROJECT_SUMMARY               	and VG STAT) which included a total of four sample matrices (urine, serum, liver
PR:PROJECT_SUMMARY               	tissue and cecal contents). Within each sub-study, there were three sample
PR:PROJECT_SUMMARY               	matrices except for VG STAT, for which there was only two. For each matrix type
PR:PROJECT_SUMMARY               	within each sub-study 6 samples were analyzed for a total of 18 samples per
PR:PROJECT_SUMMARY               	sub-study (9 of each in VG STAT), the samples were equally divided into
PR:PROJECT_SUMMARY               	STAT/PAT-treated (sub-therapeutic antibiotic treatment (STAT) and therapeutic
PR:PROJECT_SUMMARY               	dose-pulsed antibiotic treatment (PAT)) collected at various time-points versus
PR:PROJECT_SUMMARY               	untreated Controls for each matrix.
PR:INSTITUTE                     	New York University
PR:DEPARTMENT                    	School of Medicine
PR:LABORATORY                    	Blaser Laboratory
PR:LAST_NAME                     	Blaser
PR:FIRST_NAME                    	Martin J.
PR:ADDRESS                       	550 First Avenue, BCD 690, New York, NY 10016
PR:EMAIL                         	Martin.Blaser@nyumc.org
PR:PUBLICATIONS                  	Cho I, Blaser MJ. The human microbiome: at the interface of health and disease.
PR:PUBLICATIONS                  	Nature Reviews. Genetics 2012; 13; 260-270
PR:PHONE                         	-
#STUDY
ST:STUDY_TITLE                   	Metabolomics Involved in Early Life Antibiotic Exposures(TranSTAT-Liver)
ST:STUDY_TYPE                    	Metabolomics
ST:STUDY_SUMMARY                 	In the TranSTAT sub-study, a total of 18 samples from 8 week old, female Swiss
ST:STUDY_SUMMARY                 	webster mice; comprised of 6 serum samples, 6 cecal content samples and 6 liver
ST:STUDY_SUMMARY                 	tissue samples were analyzed. Three mice/matrix were inoculated with cecal
ST:STUDY_SUMMARY                 	contents from STAT mice and 3 mice/matrix were inoculated with cecal contents
ST:STUDY_SUMMARY                 	from Control mice. The mice were housed with conventional bedding and fed a high
ST:STUDY_SUMMARY                 	fat diet.
ST:INSTITUTE                     	RTI International
ST:DEPARTMENT                    	Systems and Translational Sciences (STS)
ST:LABORATORY                    	NIH Eastern Regional Comprehensive Metabolomics Resource Core (RTI RCMRC)
ST:LAST_NAME                     	Sumner
ST:FIRST_NAME                    	Susan
ST:EMAIL                         	ssumner@rti.org
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	6
ST:STUDY_COMMENTS                	TranSTAT_Liver Study
ST:PHONE                         	-
ST:ADDRESS                       	-
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	Swiss Webster Mice
SU:GENDER                        	Female
SU:ANIMAL_ANIMAL_SUPPLIER        	Taconic
SU:ANIMAL_HOUSING                	Conventional
SU:ANIMAL_FEED                   	High Fat Diet
SU:SPECIES_GROUP                 	Mammal
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	LTC001	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	LTC003	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	LTC005	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	LPL101	Treatment Group:Pooled QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL102	Treatment Group:Pooled QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL103	Treatment Group:Pooled QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL201	Treatment Group:Pooled QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL202	Treatment Group:Pooled QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL203	Treatment Group:Pooled QC	
SUBJECT_SAMPLE_FACTORS           	-	LTS002	Treatment Group:STAT	
SUBJECT_SAMPLE_FACTORS           	-	LTS005	Treatment Group:STAT	
SUBJECT_SAMPLE_FACTORS           	-	LTS008	Treatment Group:STAT	
#COLLECTION
CO:SAMPLE_TYPE                   	liver
CO:COLLECTION_TIME               	8 weeks
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	Three mice were inoculated with cecal contents from STAT mice and 3 mice were
TR:TREATMENT_SUMMARY             	inoculated with cecal contents from control mice. STAT = sub-therapeutic
TR:TREATMENT_SUMMARY             	antibiotic treatment.
TR:TREATMENT_ROUTE               	cecal transfer
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Frozen liver samples were weighed (50-100 mg) into labeled homogenizer bead
SP:SAMPLEPREP_SUMMARY            	tubes.  Cold acetonitrile:water (50%) was added to tissue based on weight to
SP:SAMPLEPREP_SUMMARY            	make 1 mg/mL homogenates.  The samples were extracted and homogenized on a Spex
SP:SAMPLEPREP_SUMMARY            	Geno/Grinder for two 45 second pulses at 1750 rpm.  Samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	12000 rcf for 5 min.  Liver supernatants were transferred into BSI-labeled
SP:SAMPLEPREP_SUMMARY            	tubes. A 500 μL aliquot/sample was transferred into a second set of BSI-labeled
SP:SAMPLEPREP_SUMMARY            	tubes for further processing. To make pooled samples, a 300 μL aliquot of
SP:SAMPLEPREP_SUMMARY            	selected TranSTAT liver supernatants was combined in a 2 mL tube and used for QC
SP:SAMPLEPREP_SUMMARY            	samples in DuraSTAT, TranSTAT, EstroSTAT and NOD sub-studies. Additionally, a
SP:SAMPLEPREP_SUMMARY            	200 μL aliquot of selected VG STAT liver supernatants was combined in a
SP:SAMPLEPREP_SUMMARY            	separate 2 mL tube and used as QC samples in the VG STAT sub-study. Three 500
SP:SAMPLEPREP_SUMMARY            	μL aliquots were transferred into BSI-labeled tubes for each set of Pooled QC
SP:SAMPLEPREP_SUMMARY            	samples. All samples were then dried on an Eppendorf rotaVap (V-AL setting) at
SP:SAMPLEPREP_SUMMARY            	30°C until dry and stored at -80 °C. On the second day of processing, 630 μL
SP:SAMPLEPREP_SUMMARY            	of D2O was added into each dried liver extract tube. Chenomx Internal Standard
SP:SAMPLEPREP_SUMMARY            	solution (Chenomx ISTD, Edmonton, Alberta, Canada) contains 5mM
SP:SAMPLEPREP_SUMMARY            	4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS, Chemical Shift Indicator), 100
SP:SAMPLEPREP_SUMMARY            	mM Imidazole (pH indicator), and 0.2% NaN3 (to inhibit bacterial growth) was
SP:SAMPLEPREP_SUMMARY            	added (70 µl), and the samples were vortexed on a multi-tube vortexer for 10
SP:SAMPLEPREP_SUMMARY            	minutes at speed 5. Tubes were then centrifuged at 12000 rcf for 5 minutes and a
SP:SAMPLEPREP_SUMMARY            	600 μL aliquot of the supernatant was transferred into 5mm NMR tubes (Wilmad
SP:SAMPLEPREP_SUMMARY            	LabGlass, New Jersey, USA) which were kept on ice until data acquisition.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	TranSTAT_Liver_Metabolomics_Procedure.docx
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:LABORATORY_NAME               	RTI/ DHHMRI
AN:ANALYSIS_TYPE                 	NMR
AN:ACQUISITION_DATE              	41527
AN:SOFTWARE_VERSION              	Top Spin 3.2
AN:OPERATOR_NAME                 	Wimal Pathmasiri/ Kevin Knagge/ Jason Winnikie
AN:DETECTOR_TYPE                 	NMR
AN:DATA_FORMAT                   	NMR
#NMR
NM:INSTRUMENT_TYPE               	Bruker Avance III
NM:NMR_EXPERIMENT_TYPE           	1D 1H
NM:FIELD_FREQUENCY_LOCK          	Deuterium
NM:STANDARD_CONCENTRATION        	0.5mM
NM:SPECTROMETER_FREQUENCY        	700 MHz
NM:NMR_PROBE                     	cyrogenically cooled ATMA inverse probe
NM:NMR_SOLVENT                   	D2O
NM:NMR_TUBE_SIZE                 	5mm x 4inch
NM:SHIMMING_METHOD               	topshim
NM:PULSE_SEQUENCE                	noesypr1d
NM:WATER_SUPPRESSION             	presat
NM:PULSE_WIDTH                   	14.84 us
NM:POWER_LEVEL                   	25.704w
NM:RECEIVER_GAIN                 	10
NM:OFFSET_FREQUENCY              	3293 Hz
NM:CHEMICAL_SHIFT_REF_CPD        	DSS
NM:TEMPERATURE                   	298.1 K
NM:NUMBER_OF_SCANS               	64
NM:DUMMY_SCANS                   	4
NM:ACQUISITION_TIME              	2.3243434
NM:RELAXATION_DELAY              	2 s
NM:SPECTRAL_WIDTH                	20.1358
NM:NUM_DATA_POINTS_ACQUIRED      	65536
NM:REAL_DATA_POINTS              	65536
NM:LINE_BROADENING               	0.5
NM:ZERO_FILLING                  	yes
NM:APODIZATION                   	lorentzian
NM:BASELINE_CORRECTION_METHOD    	polynomial
NM:CHEMICAL_SHIFT_REF_STD        	DSS
NM:INSTRUMENT_NAME               	Bruker Avance III
#NMR_BINNED_DATA
NMR_BINNED_DATA:UNITS           	Peak area
NMR_BINNED_DATA_START
Bin range(ppm)	LTC001	LTC003	LTC005	LPL101	LPL102	LPL103	LPL201	LPL202	LPL203	LTS002	LTS005	LTS008
0.50...0.53	0.00923	0	0.0026	0.0355	0.59	0.0193	0	0.0097	0.00284	0.00559	0.0184	0
0.53...0.56	0	0	0	0	0.898	0	0	0	0	0.0043	0	0
0.56...0.59	0	0	0	0	0.626	0	0	0	0	0	0	0
0.59...0.61	0.0476	0	0.106	0.054	0.704	0.0234	0.0255	0.00881	0	0.0197	0.0153	0.0155
0.61...0.65	6.98	9.93	10.4	4.37	6.05	4.54	8.68	9.5	8.48	8.34	9.26	7.2
0.65...0.67	0.157	0.0894	0.203	0.328	0.962	0.302	0	0	0.0277	0	0	0.0296
0.67...0.69	0.356	0.78	0.478	0.546	1.2	0.473	0.299	0.324	0.341	0.371	0.307	0.289
0.69...0.74	1.11	0.961	1.7	2.23	3.68	1.91	0.337	0.399	0.474	0.24	0.195	0.586
0.74...0.76	0.499	0	0.675	0.979	1.56	0.804	0	0	0	0	0	0
0.76...0.78	0.664	0.00275	0.97	1.31	1.87	1.08	0	0	0.00632	0	0	0
0.78...0.80	0.727	0	1.06	1.64	2.16	1.37	0.00934	0	0.0237	0.00712	0	0
0.80...0.82	0.944	0.106	1.28	1.77	2.27	1.46	0.182	0.166	0.195	0.152	0.0497	0.104
0.82...0.84	1.48	0.833	1.96	2.25	2.73	1.92	0.883	0.878	0.889	0.792	0.821	0.775
0.84...0.89	7.99	7.6	11.3	7.98	9.04	7.42	7.85	6.06	7.97	7.48	7.64	7.44
0.89...0.91	2.49	3	3.19	3.62	4.07	3.31	2.42	2.48	2.49	2.23	2.4	2.44
0.91...0.97	10.2	13.9	12.7	13.6	14.7	13.2	11.1	11.6	11.3	10.8	11.6	10.6
0.97...1.02	4.11	4.86	5.65	6.02	7.2	5.33	3.74	4.07	3.93	3.59	3.95	3.57
1.02...1.06	2.74	3.15	3.8	3.57	4.64	2.56	2.34	2.54	2.38	2.37	2.6	2.14
1.06...1.08	0.482	0	0.758	0.622	1.1	0	0	0	0	0	0	0
1.08...1.10	0.57	0	0.835	0.776	1.31	0.0171	0	0	0	0	0	0.00687
1.10...1.13	0.828	0.0117	1.33	1.13	1.73	0.163	0	0.00886	0.0339	0	0.0869	0.0286
1.13...1.15	0.731	0.0577	1.13	0.854	1.28	0.144	0.00931	0.0403	0.0707	0	0.108	0.149
1.15...1.17	1.04	0.565	1.47	1.15	1.55	0.498	0.383	0.451	0.437	0.388	0.504	0.544
1.17...1.20	3.75	4.48	5.08	3.06	3.53	2.15	3.47	3.65	3.58	3.49	3.65	3.28
1.20...1.22	1.94	1.58	2.76	1.82	2.19	1.07	1.38	1.32	1.49	1.35	1.44	1.53
1.22...1.24	2.53	2.17	3.66	1.67	1.99	0.954	2.24	1.63	2.21	2.12	2.1	2.34
1.24...1.29	9.92	9.22	15.9	4.91	5.45	3.21	11	6.65	11.2	10.5	9.52	11
1.29...1.35	31.9	47.2	47.1	41.1	41.1	42	41.6	42.9	43.4	47	44	38.7
1.35...1.37	2	2.21	2.69	1.54	2.04	1.22	1.51	1.12	2.05	1.71	1.15	1.74
1.37...1.43	4.1	4.79	5.36	4.35	5.18	3.38	3.21	2.51	4.08	3.44	2.35	3.55
1.43...1.48	11.8	14.5	15.5	13.5	14.1	12.7	12	11.6	12.7	12.3	11.2	10.4
1.48...1.52	1.73	1.72	2.3	2.16	2.73	1.67	0.893	0.148	1.37	1.06	0	1.12
1.52...1.55	1.78	1.23	2.55	2.1	2.6	1.44	0.871	0	1.39	1.13	0	1.02
1.55...1.57	1.09	0.796	1.63	1.24	1.5	0.811	0.614	0	0.918	0.729	0	0.692
1.57...1.60	1.49	1.38	2.17	1.73	2.03	1.24	1.03	0.107	1.34	1.2	0.0216	1.05
1.60...1.62	1.3	1.32	1.74	1.82	2.07	1.38	0.879	0	1.08	0.925	0	0.955
1.62...1.64	1.31	1.39	1.77	1.98	2.2	1.53	0.921	0.00428	1.09	0.906	0	1.07
1.64...1.70	4.71	5.85	6.25	6.95	7.46	5.83	4.11	2.02	4.54	4.17	2.28	4.38
1.70...1.73	3.32	4.13	4.4	4.42	4.65	3.86	3.14	2.2	3.33	3.16	2.35	3
1.73...1.79	10.6	14.6	15.2	9.54	10.3	8.7	11.7	11.1	11.9	11.5	10.9	10.4
1.79...1.81	0.983	0.876	1.39	1.51	1.74	1.04	0.372	0	0.645	0.477	0	0.578
1.81...1.85	1.41	1.38	1.99	2.21	2.44	1.56	0.692	0.0898	1.01	0.881	0	0.856
1.85...1.87	1.01	0.891	1.41	1.57	1.69	1.14	0.554	0.122	0.663	0.581	0.0222	0.649
1.87...1.92	5.53	7.63	8.13	7.14	7.24	6.3	6.04	5.2	6.34	6.02	5.46	5.99
1.92...1.94	1.57	1.56	2.08	2.04	2.14	1.63	1.17	0.763	1.3	1.1	0.293	1.21
1.94...1.96	1.14	0.936	1.55	1.45	1.55	1.09	0.702	0.304	0.821	0.703	0	0.753
1.96...1.99	1.75	1.6	2.41	2.1	2.17	1.65	1.33	0.778	1.45	1.34	0.2	1.39
1.99...2.01	2.13	2.37	3.08	2.3	2.32	1.93	2.06	1.45	2.13	1.99	1.02	2.07
2.01...2.07	6.89	7.91	9.68	7.57	7.57	6.81	6.98	5.73	7.23	6.73	4.99	6.79
2.07...2.09	1.68	1.76	2.31	2.42	2.42	2.11	1.45	1.15	1.5	1.45	0.715	1.4
2.09...2.11	1.9	1.91	2.55	2.42	2.38	2.06	1.7	1.4	1.79	1.62	1.22	1.58
2.11...2.17	15.3	17.4	18.4	17.9	17.5	17.7	15.7	16.1	16.2	14.7	15.7	15
2.17...2.21	2.54	2.56	3.33	3.25	3.34	2.88	1.93	1.7	2.24	2.08	1.02	2.12
2.21...2.23	1.05	0.88	1.48	1.39	1.39	1.06	0.6	0.355	0.73	0.671	0.00775	0.696
2.23...2.29	3.66	3.45	5.14	4.46	4.28	3.69	2.83	2.5	3.32	2.98	1.8	2.77
2.29...2.32	1.87	2.05	2.62	2.03	1.94	1.56	1.51	1.35	1.63	1.54	1.05	1.57
2.32...2.37	4.56	4.53	6.17	4.33	4.12	3.68	4.21	4.14	4.37	3.99	4.33	4.06
2.37...2.41	1.99	1.76	3.29	2.84	2.61	2.34	1.73	1.74	1.91	2.47	1.47	1.72
2.41...2.47	7.08	7.92	9	7.59	7.09	6.99	6.89	7.26	7.06	6.08	7.2	6.84
2.47...2.50	1.12	0.766	1.61	1.23	1.05	0.841	0.652	0.67	0.692	0.586	0.583	0.649
2.50...2.52	1.13	0.884	1.57	1.3	1.11	1.01	0.818	1.03	0.825	0.737	0.814	0.774
2.52...2.57	6.32	5.64	7.54	7.04	6.5	6.59	5.58	5.98	5.77	5.39	6.2	5.31
2.57...2.60	0.647	0	1	0.667	0.407	0.201	0	0.0281	0	0.0665	0	0.0973
2.60...2.66	1.69	0.869	2.3	1.55	1.01	0.817	0.787	0.984	0.865	0.769	0.862	1.01
2.66...2.70	0.911	0.253	1.31	0.625	0.222	0.102	0.304	0.502	0.274	0.247	0.395	0.545
2.70...2.72	0.385	0	0.637	0.308	0.0348	0	0	0	0	0	0.00336	0.0648
2.72...2.74	0.549	0	0.899	0.495	0.184	0.174	0.13	0.0592	0.122	0.2	0.0467	0.27
2.74...2.79	1.21	0.0224	2.11	0.673	0.00994	0.0281	0.413	0.019	0.335	0.444	0.0108	0.573
2.79...2.83	0.985	0.0302	1.87	0.597	0.0481	0.0883	0.417	0.00639	0.308	0.437	0.0962	0.461
2.83...2.85	0.426	0	0.828	0.512	0.183	0.228	0.0943	0.0176	0.0144	0.126	0	0.164
2.85...2.88	0.542	0	1.08	0.692	0.25	0.356	0.115	0	0.0431	0.17	0	0.189
2.88...2.94	10.4	12.8	15.1	8.46	7.82	8.23	11.9	12.2	11.4	11.6	12.2	10.2
2.94...3.00	5.18	4.82	6.63	7.27	6.39	7.1	4.84	4.89	4.79	4.81	4.78	4.59
3.00...3.05	4.01	4.32	5.79	5.06	4.22	4.8	4.03	3.9	3.93	3.89	3.93	3.89
3.05...3.09	1.32	1.73	2.24	1.89	1.29	1.65	1.32	0.95	1.25	1.31	0.846	1.77
3.09...3.15	2.3	1.55	3.76	2.36	1.59	2.17	1.77	1.42	1.63	1.72	1.55	1.72
3.15...3.17	1.25	0.85	2.2	1.36	0.841	1.28	1.01	0.672	0.954	0.969	1	0.994
3.17...3.20	4.73	5.65	10.3	7.34	6.61	7.61	5.74	5.56	5.68	5.1	6.88	3.64
3.20...3.23	16.9	21.7	26.5	16	14.9	16.8	21.2	20.7	21.2	24.2	23.7	16.1
3.23...3.27	58.1	64.7	54.8	50.2	48.2	52.4	61.1	64.2	61.3	59.6	66.2	59.8
3.27...3.33	5.57	4.64	5.7	6.18	5.55	6.35	4.93	5.41	4.89	5.27	4.45	5.15
3.33...3.35	0.964	0.71	1.56	0.913	0.587	0.971	0.815	0.567	0.778	0.87	0.812	0.815
3.35...3.37	1.16	0.91	1.76	1.22	0.795	1.37	0.991	0.627	0.95	1.06	1.06	0.977
3.37...3.42	76.6	84.3	72.6	65.8	62.8	69.2	81.4	85.4	81.8	78.2	91.9	78.4
3.42...3.48	76.9	87.3	74.4	66.7	64.3	70	81.8	87.2	82	78.9	89.5	78
3.48...3.50	9.51	11	9.27	9.04	8.88	9.34	9.94	10.8	9.84	9.71	10.2	9.56
3.50...3.54	24.3	28	25.4	22.4	21.4	23.4	26.5	27.8	26.5	25.6	28.2	24.9
3.54...3.57	15.1	14.3	12.4	15.9	15.2	16.7	16.1	16.6	16.1	16.4	16	17.3
3.57...3.61	19.3	10.7	8.97	18.8	18.1	19.9	16.3	16.8	16.3	17.9	15.4	20.4
3.61...3.67	33	20.7	19	30.8	29.5	32.8	27.9	28.7	27.9	29.9	27.5	33.8
3.67...3.73	76.5	77	65	69	66.4	72.9	77.9	82.2	78.2	76.4	83.3	78.7
3.73...3.79	65.9	60.4	51.1	64.6	62.6	67.6	65.2	69	65	64.3	67.6	68.4
3.79...3.85	76.2	69.9	59.4	70.2	68.1	73.9	73.1	77.4	73.2	73.4	76.3	75
3.85...3.90	66.2	63.3	52.7	61.6	60.6	64.2	65.4	70.1	65	65.2	67.1	68.6
3.90...3.96	18.4	11.7	9.81	19.3	19.3	19.4	16.6	16.7	15.6	17	14.3	19.7
3.96...4.01	12	8.43	7.56	13	13	13	11.4	10.9	10.5	11.6	9.4	13.2
4.01...4.07	5.18	4.05	5.38	8.37	8.34	8.33	5.91	4.88	5.04	5.82	3.87	6.23
4.07...4.13	7.73	8.92	10.5	11.4	11	11.5	10.1	8.3	9.24	11	8.17	9.2
4.13...4.15	0.996	0.539	1.16	1.38	1.39	1.33	1.21	0.567	0.872	1.25	0.262	1.07
4.15...4.20	2.33	1.27	3.48	3.45	3.41	3.45	3.05	1.54	2.27	3.75	0.962	2.14
4.20...4.25	2.65	1.57	3.36	4.24	4.11	4.37	3.37	1.73	2.57	3.48	1.22	3.09
4.25...4.29	2.96	2.35	3.86	4.44	4.38	4.63	3.75	2.33	3.09	3.8	2.07	3.38
4.29...4.35	2.99	1.47	3.89	4.53	4.38	4.72	3.81	1.82	2.91	3.84	1.6	3.54
4.35...4.41	2.22	0.375	2.6	4.21	4.04	4.4	2.79	0.484	1.85	2.82	0.307	2.67
4.41...4.46	2.07	1.22	2.7	3.31	3.12	3.51	2.69	1.04	1.81	2.83	1.32	2.48
4.46...4.52	1.15	0.577	1.46	2.26	2.07	2.49	1.59	0.36	0.678	1.77	0.627	1.55
4.52...4.55	0.33	0.131	0.414	0.672	0.589	0.811	0.539	0.0289	0.0372	0.561	0.0409	0.545
4.55...4.60	0.923	0.841	1.25	1.63	1.5	2.13	1.27	0.35	0.768	1.39	0.889	1.37
4.60...4.66	19.3	21.4	17.3	17.2	16.4	18.2	20.4	21.6	20.5	19.8	21.9	20
4.66...4.69	0	0	0	0.121	0.133	0.0647	0.0472	0.0384	0.015	0.0576	0.00203	0.101
4.69...4.70	0	0	0	0	0.00132	0.00229	0	0	0	0.00379	0.00382	0
4.85...4.88	0	0	0	0.00207	0	0	0	0	0	0	0	0
4.88...4.93	0	0.0788	0	0.239	0.17	0.128	0	0.128	0	0.105	0.108	0.0341
4.93...4.99	0.0754	0.386	0	0.327	0.303	0.0976	0.113	0.571	0.316	0.427	0.53	0.824
4.99...5.03	0	0	0	0.0156	0	0	0	0	0	0	0	0
5.03...5.05	0	0	0	0	0	0	0	0	0	0	0.0317	0.00557
5.05...5.08	0	0	0.00298	0.00361	0	0.000321	0	0	0	0	0	0
5.08...5.12	0	0.13	0.0176	0.283	0.194	0.285	0.22	0.114	0.146	0.0979	0.24	0.192
5.12...5.18	0	0.239	0.216	0.365	0.309	0.531	0.171	0.221	0.248	0.0578	0.274	0.134
5.18...5.20	0	0.143	0.143	0	0	0.226	0	0.00602	0.142	0	0.169	0
5.20...5.26	18.6	19.3	15.6	16.2	15.6	16.9	18.7	19.7	18.8	18	20.4	18
5.26...5.29	0.378	0	0	0.00393	0.000117	0	0	0	0	0	0	0
5.29...5.31	0.451	0	0.0237	0	0	0	0.0353	0.00272	0.00707	0	0	0
5.31...5.37	2.62	0.748	0.0232	1.13	0.987	1.38	1.93	1.98	1.66	1.36	1.86	2.66
5.37...5.43	14.6	3.85	1.61	12.6	12.3	13.3	8.86	9.79	8.71	9.49	8.04	12.5
5.43...5.47	0.141	0	0	0.127	0.147	0	0.0411	0.0752	0	0	0	0.048
5.47...5.49	0	0	0.0222	0	0	0	0	0.0122	0	0.00355	0.0152	0
5.49...5.52	0	0	0	0	0.00689	0.00174	0	0	0	0	0	0
5.52...5.57	0	0	0	0	0	0.00229	0.0102	0.00377	0.00444	0.00188	0	0.00354
5.57...5.61	0.000539	0	0.00738	0	0	0	0	0	0	0	0.00289	0
5.61...5.65	0.0152	0.0212	0.0145	0.0452	0.0441	0.0235	0.00582	0.024	0.0159	0.00574	0.00763	0.025
5.65...5.70	0	0	0	0	0	0	0	0	0	0	0	0
5.70...5.75	0.00554	0	0.00486	0	0.00159	0	0.00081	0	0	0	0	0.00692
5.75...5.78	0	0	0	0	0	0	0	0	0.00521	0	0	0
5.78...5.82	0	0.00723	0.0107	0.0432	0.0175	0.0268	0.00485	0.0141	0.0038	0.00428	0.00429	0
5.82...5.85	0.00863	0.036	0.00488	0.0283	0.016	0.0279	0	0.0325	0	0.00546	0.00647	0.0173
5.85...5.88	0	0	0	0	0	0	0	0.0114	0	0	0	0
5.88...5.92	0.65	0.967	0.884	0.939	0.88	0.983	0.838	0.905	0.833	0.889	0.924	0.723
5.92...5.94	0	0	0	0.0611	0.0641	0.0771	0	0	0	0	0	0
5.94...6.00	0.0182	0.0214	0.105	0.669	0.662	0.732	0.0409	0.197	0.0676	0.034	0.0618	0.115
6.00...6.04	0	0	0	0.00162	0.0042	0	0	0	0	0	0	0
6.04...6.07	0	0	0	0	0	0	0	0	0	0	0.00924	0
6.07...6.11	0.972	1.32	1.34	1.37	1.35	1.46	1.24	1.42	1.24	1.24	1.47	1.03
6.11...6.17	0.46	0.404	0.122	0.908	0.905	0.946	0.367	0.636	0.329	0.259	0.626	0.256
6.17...6.19	0.00385	0	0	0.0212	0.0167	0.0283	0.0007	0	0	0	0.0107	0
6.19...6.23	0	0.0275	0.0192	0	0	0	0	0.023	0	0.00696	0	0.00107
6.23...6.27	0	0	0	0	0	0	0	0	0	0	0.00271	0
6.27...6.32	0.00646	0	0	0	0	0	0	0.00139	0	0	0	0.00301
6.32...6.37	0.00154	0	0.00273	0	0.00236	0	0	0.00323	0.00203	0	0	0
6.37...6.41	0	0	0.0047	0.00599	0	0.00383	0.0113	0.0088	0	0.00719	0.00735	0.00683
6.41...6.46	0	0	0	0	0.00206	0	0	0	0.00399	0	0.00518	0
6.46...6.52	0.254	0.402	0.245	0.158	0.139	0.144	0.328	0.261	0.307	0.299	0.346	0.328
6.52...6.55	0	0	0	0.00614	0.0177	0	0.00395	0	0.00763	0	0	0.00078
6.55...6.59	0	0	0	0	0	0	0	0.00847	0	0.00281	0	0
6.59...6.63	0	0.00714	0.00813	0.0037	0.137	0.026	0.00841	0.000791	0	0	0	0.00361
6.63...6.68	0.00865	0.00945	0.00619	0.00223	0.152	0.0136	0	0	0.00392	0	0	0.00334
6.68...6.70	0	0	0	0	0.0599	0	0	0	0	0.00436	0.00566	0.00273
6.70...6.74	0.0059	0	0	0	0.173	0.000461	0.00274	0.000565	0	0	0	0
6.74...6.76	0	0	0.000399	0	0.147	0.00567	0	0	0	0.00625	0.0115	0
6.76...6.80	0.0072	0.0134	0.0195	0.105	0.612	0.207	0.0103	0.0196	0.0102	0	0.014	0.00214
6.80...6.84	0.0102	0.00904	0	0.00151	0.481	0.0322	0	0	0.00772	0.0259	0	0.00215
6.84...6.87	0	0.00309	0	0	0.243	0.0073	0	0	0	0	0.0122	0
6.87...6.92	0.439	0.708	0.494	0.385	0.852	0.366	0.579	0.563	0.528	0.53	0.593	0.533
6.92...6.97	0	0.00538	0	0.00978	0.487	0.015	0	0	0	0.00455	0	0
6.97...7.03	0	0	0.00849	0	0.569	0	0.0000814	0	0.00384	0	0	0.000908
7.03...7.05	0	0.00474	0	0.0108	0.22	0.00707	0	0.000333	0	0.00552	0	0
7.05...7.07	0	0.0474	0.0186	0	0.13	0	0	0.00583	0.0217	0	0	0
7.07...7.09	0.19	0.397	0.31	0.152	0.423	0.258	0.197	0.206	0.227	0.177	0.237	0.182
7.09...7.14	0.00282	0.376	0.318	0.0206	0.541	0.348	0.0178	0.024	0	0	0.00283	0.00219
7.14...7.16	0	0.185	0.128	0	0.195	0.141	0	0	0	0.0173	0	0
7.16...7.21	0.972	2.3	2.05	0.926	1.44	1.48	1.31	1.37	1.3	1.29	1.67	1.14
7.21...7.24	0	0.415	0.365	0	0.162	0.205	0.00648	0.00177	0	0	0.239	0
7.24...7.25	0.000908	0.329	0.303	0	0.111	0.203	0.00515	0	0.014	0.00714	0.218	0
7.39...7.44	0.745	0	0	0.875	1.62	0.262	0.868	0.891	0.107	0.678	0.0562	0.694
7.44...7.50	0.64	0.331	0.433	0.351	1.3	0.305	0.645	0.75	0.643	0.585	0.388	0.618
7.50...7.55	0.0045	0	0	0.0279	0.617	0	0	0	0	0.00174	0	0
7.55...7.61	0.424	0.542	0.634	0.573	0.922	0.5	0.606	0.613	0.561	0.586	0.572	0.574
7.61...7.63	0.0109	0	0	0.000827	0.174	0	0.00237	0	0.00358	0.00754	0	0
7.63...7.67	0.00971	0.00578	0.0198	0.0148	0.272	0.0138	0.0051	0	0.00843	0	0.0165	0.0185
7.67...7.71	0	0	0	0	0.135	0	0	0	0	0	0	0
7.71...7.74	0.0149	0.0166	0.00911	0.0304	0.139	0.0454	0.0136	0.0299	0.0177	0.00487	0.0202	0.0218
7.74...7.76	0.0011	0	0	0	0.0708	0	0	0	0	0.00342	0	0
7.76...7.82	0	0.000865	0	0	0.0745	0	0.00031	0.00814	0.00178	0	0.0000678	0
7.82...7.88	0.77	1.06	1.02	0.96	1.05	1.01	0.905	0.954	0.941	0.862	0.995	0.787
7.88...7.90	0.0226	0	0	0.0244	0.0877	0	0.00388	0	0	0	0.00767	0
7.90...7.96	0.261	0.404	0.427	0.548	0.733	0.587	0.321	0.337	0.375	0.343	0.398	0.337
7.96...8.01	0	0	0	0.0259	0.237	0.0105	0	0	0.0000965	0	0.0135	0.00493
8.01...8.06	0	0	0	0	0.0869	0	0	0	0	0.000132	0	0
8.06...8.11	0	0.0517	0.0105	0.105	0.26	0.0947	0.0314	0.0178	0.0156	0	0.0102	0.0151
8.11...8.14	0.0124	0	0	0.00205	0.0203	0	0.013	0	0	0.00413	0	0
8.14...8.16	0	0	0	0	0.00517	0.00399	0	0	0	0	0.00622	0
8.16...8.19	0.372	0.558	0.466	0.419	0.404	0.469	0.446	0.393	0.461	0.417	0.5	0.43
8.19...8.21	0.371	0.559	0.468	0.304	0.316	0.356	0.386	0.375	0.45	0.413	0.499	0.42
8.21...8.27	1.34	1.93	1.75	1.95	2.04	2.06	1.66	1.65	1.71	1.77	1.86	1.51
8.27...8.30	0.0156	0.00262	0.0044	0.0354	0.147	0.0328	0.0249	0	0.00306	0.00285	0	0.00376
8.30...8.32	0	0	0.00346	0	0.0328	0.00477	0	0	0.0028	0	0.00316	0
8.32...8.38	1.35	2.01	2	1.65	1.76	1.7	1.71	2.01	1.71	1.78	1.97	1.55
8.38...8.44	0	0	0	0	0.19	0	0	0	0	0	0	0
8.44...8.49	0	0.00442	0.0149	0	0.227	0	0	0.00383	0	0	0.0036	0
8.49...8.53	0	0	0.032	0.129	0.26	0.0897	0	0	0	0	0	0.00942
8.53...8.56	0	0	0.0547	0.132	0.231	0.139	0.0137	0	0.0152	0	0	0
8.56...8.59	0.188	0.236	0.202	0.461	0.539	0.466	0.22	0.189	0.2	0.208	0.228	0.162
8.59...8.62	0	0	0	0.00416	0.0746	0	0	0	0.00586	0	0	0
8.62...8.67	0	0	0.00226	0	0.0711	0	0.00294	0	0	0.00865	0.0118	0
8.67...8.72	0.37	0.525	0.518	0.485	0.491	0.511	0.447	0.47	0.51	0.451	0.531	0.399
8.72...8.75	0	0	0.0103	0.000561	0.00584	0	0	0.00709	0.00315	0.00275	0	0.0015
8.75...8.80	0.0133	0.0156	0	0	0	0	0	0.00294	0	0	0	0
8.80...8.86	0	0	0.00203	0	0.0179	0	0.0152	0	0	0.00503	0.000926	0.00943
8.86...8.88	0	0.0138	0	0.00483	0	0.00502	0	0.00925	0.00571	0	0.00381	0
8.88...8.92	0	0.00548	0.0104	0	0	0.00211	0.0093	0	0.00996	0	0	0
8.92...8.97	0.257	0.419	0.392	0.374	0.353	0.389	0.316	0.314	0.394	0.351	0.338	0.297
8.97...9.00	0.000216	0	0.0138	0.0052	0	0.00138	0	0	0	0	0.00236	0.00184
9.00...9.00	0	0.00124	0.00569	0	0	0	0	0	0.00155	0.00589	0	0
NMR_BINNED_DATA_END
#END