#METABOLOMICS WORKBENCH wpathmasiri_20140314_9555621_mwtab.txt DATATRACK_ID:70 TEXT OUTPUT STUDY_ID:ST000038 ANALYSIS_ID:AN000058 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(VGSTAT-Cecal)
ST:STUDY_TYPE                    	Metabolomics
ST:STUDY_SUMMARY                 	In the VG STAT sub-study, a total of 18 samples from 7 week old, male C57BL/6
ST:STUDY_SUMMARY                 	mice; comprised of 9 cecal content samples and 9 liver tissue samples were
ST:STUDY_SUMMARY                 	analyzed. Three mice/matrix were given penicillin VK, 3 were given penicillin G,
ST:STUDY_SUMMARY                 	and 3 mice/matrix were non-treated Controls. The mice were housed with
ST:STUDY_SUMMARY                 	conventional bedding and fed a normal 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                	VGSTAT_Cecal Study
ST:PHONE                         	-
ST:ADDRESS                       	-
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6
SU:AGE_OR_AGE_RANGE              	7 weeks at collection
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Labs
SU:ANIMAL_HOUSING                	conventional bedding
SU:ANIMAL_FEED                   	normal 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           	-	CVC018	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	CVC020	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	CVC023	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	CPL101	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	CPL102	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	CPL103	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	CPL201	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	CPL202	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	CPL203	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	CVG059	Treatment Group:STAT (pen G)	
SUBJECT_SAMPLE_FACTORS           	-	CVG061	Treatment Group:STAT (pen G)	
SUBJECT_SAMPLE_FACTORS           	-	CVG065	Treatment Group:STAT (pen G)	
SUBJECT_SAMPLE_FACTORS           	-	CVV036	Treatment Group:STAT (pen V)	
SUBJECT_SAMPLE_FACTORS           	-	CVV039	Treatment Group:STAT (pen V)	
SUBJECT_SAMPLE_FACTORS           	-	CVV040	Treatment Group:STAT (pen V)	
#COLLECTION
CO:SAMPLE_TYPE                   	cecal contents
CO:COLLECTION_TIME               	7 weeks
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	Three mice were given penicillin VK, three were given penicillin G, and 3 mice
TR:TREATMENT_SUMMARY             	matrix were non-treated controls. STAT = sub-therapeutic antibiotic treatment.
TR:TREATMENT_COMPOUND            	Penicillin VK and Penicillin G
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Frozen cecal contents (cecal) samples were weighed into labeled homogenizer bead
SP:SAMPLEPREP_SUMMARY            	tubes.  D20 was added to each tube (500 µL if less than 50 mg and 1000 µL if
SP:SAMPLEPREP_SUMMARY            	more than 100 mg of tissue).  The samples were homogenized on a Spex
SP:SAMPLEPREP_SUMMARY            	Geno/Grinder for two 30 second pulses at 1750 rpm.  Samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	12000 rcf for 5 min.  Cecal supernatants were transferred (450/700 µL) into 2.0
SP:SAMPLEPREP_SUMMARY            	mL 0.2 µm nylon filter tubes and centrifuged at 16000 rcf until all the
SP:SAMPLEPREP_SUMMARY            	homogenate was filtered.  The 200 µL remaining aliquot from each 1000 µL cecal
SP:SAMPLEPREP_SUMMARY            	sample was combined in a 10 mL tube and vortexed for 30 seconds to generate
SP:SAMPLEPREP_SUMMARY            	pooled samples for QC during analysis. Three “low” QC pools were generated
SP:SAMPLEPREP_SUMMARY            	by transferring 450 µL of the pooled homogenate into 2.0 mL 0.2 µm nylon
SP:SAMPLEPREP_SUMMARY            	filter tubes; and three “high” QC pools were generated by transferring 700
SP:SAMPLEPREP_SUMMARY            	µL of the pooled homogenate into 2.0 mL 0.2 µm nylon filter tubes and also
SP:SAMPLEPREP_SUMMARY            	centrifuged at 16000 rcf until all the homogenate was filtered. The volume of
SP:SAMPLEPREP_SUMMARY            	homogenate needed to analyze 50 mg/sample and volume of D20 needed to bring the
SP:SAMPLEPREP_SUMMARY            	total volume to 630 µL was calculated.  The calculated volumes of filtered
SP:SAMPLEPREP_SUMMARY            	supernatant and D20 were then transferred into BSI-labeled tubes. Chenomx
SP:SAMPLEPREP_SUMMARY            	Internal Standard solution (Chenomx ISTD, Edmonton, Alberta, Canada) contains
SP:SAMPLEPREP_SUMMARY            	5mM 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS, Chemical Shift Indicator),
SP:SAMPLEPREP_SUMMARY            	100 mM Imidazole (pH indicator), and 0.2% NaN3 (to inhibit bacterial growth) was
SP:SAMPLEPREP_SUMMARY            	added (70 µl) to the tubes.  Samples were vortexed for 30 seconds and
SP:SAMPLEPREP_SUMMARY            	centrifuged at 12000 rcf for 5 minutes.  A 600 µL aliquot of the supernatant
SP:SAMPLEPREP_SUMMARY            	was then transferred into 5mm NMR tubes (Wilmad LabGlass, New Jersey, USA) which
SP:SAMPLEPREP_SUMMARY            	were kept on ice until data acquisition.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	VG_STAT_Cecal_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                 	9
NM:OFFSET_FREQUENCY              	3296 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)	CVC018	CVC020	CVC023	CPL101	CPL102	CPL103	CPL201	CPL202	CPL203	CVG059	CVG061	CVG065	CVV036	CVV039	CVV040
0.50...0.55	0	0.00958	0.0114	0.0112	0	0.00455	0.00439	0	0	0.0109	0	0.0211	0.0281	0.0343	0.00468
0.55...0.57	0	0	0.00451	0	0	0	0	0.0076	0.00198	0	0	0	0	0	0
0.57...0.59	0.00481	0.0122	0	0.0323	0.000847	0.00856	0.0116	0	0	0.017	0.0346	0	0	0.0288	0.0204
0.59...0.65	23.2	18	19.2	5.78	6.57	6.55	18.3	13.1	11.4	17.6	17	20	25.2	22.6	25.4
0.65...0.67	0.983	2.5	0.69	1.03	1.09	1.07	0.883	0.934	1.1	1.04	0.68	1.5	0.823	0.272	0.476
0.67...0.73	5.86	5.4	2.34	4.09	4.47	4.35	3.77	3.68	4.27	5.96	3.83	6.29	6.39	4.02	6.84
0.73...0.76	0.932	0.843	0.12	0.836	0.817	0.81	0.15	0.0714	0.226	1.12	0.461	0.299	0.912	0.251	0.756
0.76...0.78	0	0.671	0	0.606	0.62	0.596	0	0	0	0.674	0	0	0.108	0	0.191
0.78...0.80	0	1.24	0	0.777	0.794	0.822	0	0	0.0116	0.981	0.0701	0.0306	0.412	0.084	0.48
0.80...0.82	0.317	1.45	0.104	1.02	1.13	1.08	0.0597	0.158	0.138	1.4	0.724	0.264	1.04	0.712	1.41
0.82...0.85	1.47	3.6	1.46	2.07	2.39	2.28	1.58	1.4	1.29	2.96	2.38	2.02	2.56	2.09	3.63
0.85...0.90	25.7	35.6	24	14.6	17	16.1	17.5	15.5	16.3	18.6	17.5	24.3	29.3	18	24.6
0.90...0.92	6.59	8.81	4.34	6.93	7.03	7.77	7.29	6.64	6.7	5.85	4.33	5.02	5.17	4.34	5.61
0.92...0.98	43.9	44.1	21	57.9	61.1	64.5	59.9	62.4	60.6	27.6	28.3	27	31.9	24.8	31.8
0.98...1.01	8.98	9.78	4.77	16.8	17.6	18.4	15.2	17.3	16.9	6.63	6.93	4.46	6.02	4.7	4.93
1.01...1.07	18.9	26.7	18.5	21	22.2	22.7	19.4	21.9	22	20.5	14.3	24	24.3	14.8	16.6
1.07...1.10	0	2.05	1.03	1.68	1.67	1.61	0.418	0.895	1.22	2.39	0.8	1.61	0	0.667	0
1.10...1.13	0.145	2.97	0.714	2.32	2.42	2.29	1.05	1.41	1.59	2.66	0.769	2.21	0	1.25	0.739
1.13...1.15	0	1.87	0.742	1.56	1.58	1.6	0.978	0.956	0.711	1.79	0.453	1.89	0	1.53	0.935
1.15...1.21	113	33.5	138	45.4	51.7	49.3	48.5	50.1	50.9	134	85.7	97.3	117	129	106
1.21...1.23	1.59	3.18	3	2.99	3.57	3.03	2.55	2.88	3.28	4.33	3.53	3.56	0.701	1.4	1.71
1.23...1.25	2.18	3.6	2.96	3.67	5.71	3.94	4.3	4.64	4.55	4.08	5.95	4.83	1.81	1.85	3.1
1.25...1.30	17.1	18.6	16	11.8	19.4	13	21.2	18.9	18.7	19.8	26.6	29.9	16.7	14.7	22.8
1.30...1.36	24.6	31	28.2	25.2	28.8	27.6	32.2	31.3	31.6	28.2	40.2	33.3	23.9	32.3	33.8
1.36...1.38	0	3.52	2.76	2.42	2.48	2.42	2.23	2.29	2.8	3.7	2.9	3.37	0.352	1.18	0.532
1.38...1.40	0.9	5.22	3.22	3.55	3.6	3.66	3.51	3.36	3.9	4.82	3.77	4.65	1.05	2.17	1.01
1.40...1.44	2.99	8.72	4.77	7.23	7.43	7.68	7.29	7.3	7.49	6.99	5.59	6.85	1.4	3.33	1.52
1.44...1.49	13.4	24.9	16.9	29.4	30.7	31.9	29.7	32.3	30.8	18.5	22.3	17.9	10.7	13.4	9.66
1.49...1.55	8.04	20.8	15.4	10.9	11.2	11.3	11.9	11.8	12.5	13.3	11.1	15.7	8.4	8.8	6.03
1.55...1.60	4.52	17.1	13.9	8.62	9.27	8.77	10.9	9.81	10.6	13	13	16	6.45	7.89	4.31
1.60...1.62	0	5.36	3.6	3.22	3.15	3.26	3.3	3.15	3.37	4	3.31	4.18	0	1.7	0
1.62...1.67	1.54	13.7	8.41	10.4	10.4	10.9	10.7	10.3	10.8	11.1	9.55	9.99	0.841	4.99	1.36
1.67...1.70	1.27	8.8	5.07	10.1	10.2	10.8	10.1	10.3	9.99	5.86	5.57	5.35	0.259	2.22	0
1.70...1.74	11.4	20.7	11.2	24.7	25.7	26.8	26.4	27.2	26.3	13.7	14.3	13.4	7.61	8.76	7.6
1.74...1.80	20.9	25.6	24.8	12.6	13.1	13	24	19.5	19	25.8	24.2	28.8	23.6	24.1	23.7
1.80...1.82	0	3.82	2.48	2.87	2.69	2.71	2.37	2.44	2.78	3.97	3.14	4.18	0.343	0.825	0.0293
1.82...1.84	0	3.31	2.01	2.48	2.34	2.37	2.19	2.15	2.3	3.08	2.59	3	0	0.247	0
1.84...1.87	0.918	5.66	3.43	3.95	3.97	4.04	3.67	3.73	3.66	4.31	3.72	4.23	0.721	1.49	1.37
1.87...1.93	51.6	85.6	59.1	41	44.2	44.2	45.3	46.3	45.8	45.6	33.9	62.1	78.3	33.5	43.4
1.93...1.95	2.25	3.12	3.42	4.16	3.84	3.93	3.38	3.6	4.36	4.75	4.02	4.52	0.576	0.0634	0.415
1.95...1.98	2.07	3.03	2.78	4.65	4.67	4.68	4.16	4.33	4.58	3.69	3.39	3.35	0.589	0	0.41
1.98...2.00	1.78	4.12	3.56	5.15	5.65	5.32	4.92	5.26	5.23	3.71	4.57	3.77	1.55	0.914	1.85
2.00...2.02	4.45	6.65	5.51	6.91	7.64	7.27	7.34	7.37	7.41	5.25	6.8	5.93	3.76	3.36	5.4
2.02...2.08	27.4	27.5	23.5	26	27.6	27.5	27.5	27	28.2	23.1	27.4	24.4	22.7	21.1	30.3
2.08...2.14	25.2	30.9	22.2	27.5	28.6	29.3	28.5	28.9	29.5	18.7	23.5	20.5	20.7	17.5	24.3
2.14...2.19	19.3	26.5	24.4	12.5	12.4	12.4	13.8	13.2	14.5	18.7	15.5	25.4	25	13.5	17.7
2.19...2.24	5.06	10.1	9.28	8.17	8.33	7.7	8.43	8.22	9.15	9.36	10.5	10.7	5.29	4.03	6.54
2.24...2.30	3.72	6.4	6.28	8.2	7.36	7.7	8.5	7.73	8.54	6.42	7.35	6.41	2.64	1.95	2.99
2.30...2.32	0.811	2.34	2.09	2.48	2.13	2.21	2.19	2.11	2.22	1.84	1.89	1.53	0.5	0.779	1.13
2.32...2.37	25.4	26.8	21.8	21.5	22.6	22.7	21.5	22.4	22.8	14.9	21.8	14.9	21.4	21.1	27.6
2.37...2.41	1.69	1.9	3.08	3.15	2.28	2.4	1.95	2.05	2.73	3.37	3.34	2.46	0.984	1.46	1.32
2.41...2.45	1.7	3.63	2.97	6.26	5.56	5.74	4.9	5.43	5.6	3.62	4.71	3.11	1.81	1.48	2.03
2.45...2.51	1.25	3.42	2.9	4.39	3.02	3.02	2.25	2.51	3.2	3.26	3.65	3.27	1.24	2.52	2.01
2.51...2.57	0.461	1.02	1.5	2.8	1.3	1.33	0.655	0.671	1.03	1.49	0.958	1.19	0	0.621	0.482
2.57...2.60	0.344	0.0821	0.791	0.919	0.243	0.238	0.0852	0.0771	0.17	0.599	0	0.468	0	0	0.00903
2.60...2.66	3.71	3.36	3.09	6.76	5.69	5.84	5.09	5.19	5.04	2.46	2.71	2.44	1.56	1.27	2.41
2.66...2.69	1.27	1.49	0.992	2.92	2.48	2.38	2.2	2.17	2.3	1.03	1.68	1.27	0.973	0.589	0.966
2.69...2.71	0	0	0	0.635	0.0259	0.0562	0	0	0	0	0	0	0	0	0
2.71...2.74	0.107	0	0.0366	1.44	0.561	0.426	0.0426	0.0829	0.277	0.025	0.631	0.0302	0.119	0.0109	0.0346
2.74...2.76	0	0	0	0.809	0.295	0.21	0	0	0.143	0.228	0.164	0	0	0.0243	0.00997
2.76...2.80	1.97	2.21	1.38	3.67	3.06	2.86	2.3	2.43	2.45	1.4	2.64	1.21	2.02	1.19	1.87
2.80...2.86	2.65	3.59	0.743	4.83	3.46	3.51	2.66	2.86	2.83	1.35	1.76	1.29	3.49	1.78	2.11
2.86...2.88	0.476	0.252	0.496	0.823	0.19	0.276	0.208	0.115	0.0275	0.269	0.0488	0.405	0.025	0.239	0.754
2.88...2.94	27.8	21.5	22.8	9.03	8.5	8.49	20.8	15.2	13.4	19.5	20.3	23.2	30.1	26.3	29.9
2.94...2.96	0	0	0	1.12	0.398	0.477	0.0576	0.226	0.145	0.0034	0.432	0	0.0197	0.00589	0
2.96...2.98	0	0.0909	0.173	0.945	0.314	0.339	0.153	0.0845	0.0648	0.624	1.1	0.0961	0.229	0.327	0.599
2.98...3.04	11.1	15.2	10.9	18.6	18.1	18.7	18	19	18.1	8.92	15.9	8.38	11.1	13.1	14.6
3.04...3.07	0	0.347	0.62	2.28	1.42	1.47	1.07	1.28	1.39	0.0976	0.589	0	0.169	0.407	0.296
3.07...3.09	0	0	0.256	0.865	0.207	0.239	0	0	0	0.0761	0.314	0	0	0.25	0
3.09...3.15	3.83	6.04	3.86	8.09	6.94	7.13	6.36	7.19	6.27	2.41	4.5	4.27	4.17	6.42	5.11
3.15...3.17	0	0.505	0.559	1.57	0.98	1.05	0.782	0.926	0.643	0.38	1.4	0.408	0.462	1.23	0.943
3.17...3.20	8.32	10.7	10.3	9.96	9.77	10	9.31	9.47	9.06	9.53	21.5	9.36	9.91	18.5	17
3.20...3.23	2.74	3.16	2.63	5.48	4.94	5.24	5.03	5.17	4.82	2.82	5.39	2.5	4.33	5.46	4.41
3.23...3.29	11.6	18.4	17.3	17.9	17.3	17.5	17.5	18.2	17.8	13.6	29.1	16.4	13.3	22.3	18.9
3.29...3.34	0.694	0.944	0.536	5.76	4.45	4.62	3.6	4.19	3.65	1.1	2.06	0.862	1.28	2.45	0.446
3.34...3.37	7.72	2.88	9.41	5.18	4.8	4.54	3.73	3.98	3.76	9.7	6.84	7.21	9.84	9.85	8.39
3.37...3.39	0.491	1.46	0.65	2.27	1.54	1.59	1.54	1.59	1.11	1.13	1.25	1.1	1.16	1.99	0.842
3.39...3.43	11.1	16.4	16.1	12.9	13.1	12.9	12.5	13.5	12.4	10.9	24.6	14.7	11.6	19.3	16.4
3.43...3.46	3.28	2.44	2.33	3.99	3.14	3.2	3.08	3.2	2.99	3.35	3.46	2.92	2.82	4.5	3.64
3.46...3.48	2.69	2.56	2.49	3.61	3.03	3.09	3.04	3.01	2.64	2.38	2.58	2.98	2.81	4.03	3.65
3.48...3.52	9.91	7.33	7.08	8.89	8.46	8.52	8.46	8.56	7.71	8.61	11	9.03	10.6	12.5	12.6
3.52...3.58	19.9	21.4	19.5	23.2	23.1	23.7	21.7	22.7	20.8	15.3	21.4	22	18.9	29.2	22.2
3.58...3.62	11.3	7.84	8.46	11.5	11.2	11.3	11.5	11.8	10.5	8.57	8.32	9.33	11.9	11.8	12.1
3.62...3.67	87.4	34.9	97	43.7	47.2	46.3	46.5	47	46.4	89.4	64.2	76.8	89	102	84.9
3.67...3.69	8.84	5.05	5.94	7.11	6.84	6.95	6.71	6.93	7.02	7.13	6.35	6.99	9.26	7.89	8.67
3.69...3.71	8.1	5.23	5.79	6.37	6.11	6.14	6.42	6.3	6.32	6.73	6.82	7.01	8.34	8.5	9.61
3.71...3.73	8.4	5.48	5.83	7.86	7.62	7.8	8.32	8.17	7.87	6.73	6.05	6.83	7.91	8.56	9.58
3.73...3.79	32.9	26.6	23.9	36.6	37	37.7	37.5	37.9	37.7	24.1	25.4	26.9	29.2	31.7	33.5
3.79...3.84	27.5	19.1	20	24.4	23.9	24.4	23.9	24	24.4	23.3	22.8	22.1	26.9	27.1	28.2
3.84...3.89	16.7	10.5	11.1	14.7	14	14.3	14.4	14.2	14.8	14.8	13.4	13.8	16.3	15.7	16.8
3.89...3.94	21.3	15.3	16.7	23.7	23	23.6	22.8	23.4	23.5	18.3	21.2	17.3	20.9	23	22.6
3.94...4.00	13.5	9.1	9.37	20.2	18.7	19.5	17.9	18.8	19	12.2	12.6	9.23	12.6	13.3	11.9
4.00...4.03	3.14	1.31	2.44	4.67	3.58	3.65	3.54	3.58	4.08	3.65	3.3	2.36	2.89	4.19	2.84
4.03...4.07	6.87	4.68	4.64	7.55	6.46	6.34	6.48	6.32	6.71	7.1	9.67	6.1	6.47	10.2	8.8
4.07...4.13	7.5	4.7	6	11.7	10.2	10.2	9.53	9.78	10.2	9.29	11.5	6.52	7.86	12.1	8.33
4.13...4.18	1.13	0.45	0.258	7.59	4.94	5.22	5.12	4.64	5.71	3.28	3.3	0.439	0.625	4.43	0.144
4.18...4.22	0	0	0.116	2.81	1.25	1.4	1.34	1.13	1.39	1.06	0.711	0	0	1.48	0
4.22...4.27	0.138	0.573	0.344	6.07	3.92	3.87	3.37	3.48	3.56	1.24	1.9	0.243	0.506	2.6	0.618
4.27...4.31	0.0606	0.144	0.221	2.74	0.99	0.952	0.819	0.796	0.933	0.995	1.36	0.485	0.489	1.36	0.888
4.31...4.35	0	0	0	2.23	0.108	0.207	0.00878	0.0304	0.00398	0.0686	0.0124	0	0	0.0305	0
4.35...4.39	0.0308	0.138	0.0697	1.99	0.116	0.0343	0	0.00302	0.0172	0	0	0.0329	0.511	0	0.165
4.39...4.42	0.145	0.0349	0.117	1.09	0.267	0.197	0.124	0.0573	0.125	0.116	0.281	0.0495	0.314	0	0
4.42...4.48	0.022	0.217	0.112	2.72	0.734	0.715	0	0.2	0.0718	0	0	0	0	0	0
4.48...4.52	1.03	0.394	0.125	1.97	1.05	1.01	0.515	0.749	0.54	0.689	0.651	0.927	1.23	0.722	1.45
4.52...4.54	0	0	0	0.698	0.165	0.159	0	0	0	0	0	0	0.00247	0.0243	0.0192
4.54...4.60	0.268	0.268	0.117	1.89	1.33	1.25	0.629	0.843	0.527	0.136	0.335	0.34	0.597	0.703	0.706
4.60...4.62	0	0.00108	0	0.299	0.143	0.142	0	0.0393	0	0	0	0	0	0	0
4.62...4.67	0.543	1.06	0.523	0.732	0.69	0.716	0.23	0.618	0.458	0.865	0.715	0.521	0.96	0.647	0.838
4.67...4.69	0	0	0	0	0	0	0	0	0.0143	0	0.00632	0.0139	0	0	0.0133
4.69...4.70	0.00431	0	0	0.00354	0	0.0115	0.00897	0.00354	0.0104	0	0	0	0.00996	0.0274	0
4.90...4.94	0.249	0.0269	0.0412	0.433	0.418	0.412	0.12	0.0133	0.153	0.315	0.344	0.0773	0.147	0.0909	0.173
4.94...5.00	0	0	0	0	0	0.00305	0.00849	0.000208	0	0.00227	0	0	0	0	0
5.00...5.03	0	0	0.0123	0.0156	0.0198	0	0	0	0	0	0	0.0366	0.00601	0.0285	0
5.03...5.06	0.0379	0.0138	0.0147	0.0566	0.0705	0.0788	0.01	0.00485	0.017	0.000923	0.00229	0.0171	0.0959	0.0545	0.0664
5.06...5.10	0.0174	0	0	0	0	0	0	0	0	0	0	0	0	0	0
5.10...5.13	0.0313	0.0102	0.0205	0.0272	0.0333	0.03	0.0103	0.0389	0.0605	0.0252	0.00693	0.00485	0.00167	0.00882	0.0113
5.13...5.15	0	0	0	0	0	0	0.00892	0	0	0	0	0	0	0	0
5.15...5.20	0.643	0.213	0.0597	0.528	0.442	0.538	0.117	0.392	0.227	0.199	0.0624	0.274	0.546	0.139	0.231
5.20...5.24	1.25	1.5	1.22	1.54	1.66	1.68	1.03	1.29	1.2	1.11	0.791	1.4	1.6	0.925	1.14
5.24...5.27	0	0.0203	0.024	0.363	0.415	0.378	0.0205	0.0903	0	0.0043	0	0	0	0	0
5.27...5.32	0	0.0019	0	0.181	0.767	0.142	0.0407	0.0608	0.0486	0	0.137	0.107	0.0277	0.00185	0.00165
5.32...5.36	0.00126	0	0	0	0	0	0	0	0	0	0	0.00255	0	0	0
5.36...5.38	0.0242	0	0.00643	0.0662	0.064	0.0821	0.0166	0.0936	0.0161	0.0994	0.0499	0.0478	0	0	0.0109
5.38...5.41	0.00285	0.0267	0.0434	0.0366	0.0589	0.0443	0.0181	0.08	0.0157	0.0376	0.00181	0.0166	0.0189	0.0142	0.0183
5.41...5.47	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
5.47...5.50	0	0.0383	0.0164	0.00102	0	0	0	0.00556	0	0.0236	0.0063	0	0	0.00201	0.055
5.50...5.53	0.00283	0	0.00593	0.000414	0.00616	0.00866	0.0164	0	0	0.0016	0	0.000686	0	0.0129	0
5.53...5.57	0.00024	0.013	0	0.00845	0.0168	0.0566	0	0.0132	0.0281	0	0.0434	0.00906	0.00673	0.047	0.0946
5.57...5.63	0	0.0715	0.227	0	0.0084	0	0.0113	0.00718	0	0	0	0	0.0123	0.0314	0
5.63...5.67	0	0	0	0.00234	0	0	0	0	0	0	0.0266	0.0201	0	0	0
5.67...5.71	0	0.0171	0.00554	0	0	0.0103	0.0402	0.0011	0.0109	0	0	0	0.00749	0	0
5.71...5.74	0	0	0	0	0	0	0	0	0	0.0209	0.0197	0.00861	0.0128	0	0.0368
5.74...5.77	0.00652	0	0.019	0.00117	0.00035	0.000544	0	0.0022	0	0	0	0	0	0	0
5.77...5.82	1.06	0.498	0.636	0.863	0.966	0.956	0.589	0.821	0.831	1.14	1.87	0.555	1.01	0.973	1.22
5.82...5.88	0	0	0.0174	0	0	0	0	0	0	0	0	0	0.00646	0	0
5.88...5.91	0.0208	0.0433	0.0116	0.0798	0.0157	0.0815	0.178	0.0326	0.0441	0.0224	0.0111	0.0597	0.00359	0.0163	0.0672
5.91...5.95	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
5.95...6.01	0.0124	0	0.0127	0	0.0000586	0	0.0166	0.0207	0.0211	0	0	0	0.00671	0	0.00876
6.01...6.07	0.0111	0.00763	0	0	0	0.00551	0.0082	0	0	0	0	0	0	0	0
6.07...6.11	0	0.313	0.223	0.00226	0.00667	0	0.0101	0.0172	0.032	0.0126	0.00537	0	0.0233	0.0645	0
6.11...6.14	0	0	0	0	0	0.00604	0	0	0	0	0.0049	0.0493	0.00127	0	0.0129
6.14...6.19	0	0	0.0065	0.00665	0.00496	0.00173	0	0.0219	0	0.0205	0.00997	0	0	0.00064	0.00102
6.19...6.22	0	0.0181	0	0	0.00219	0	0.00951	0	0	0	0	0	0	0	0
6.22...6.26	0.00906	0	0	0	0	0	0	0	0	0	0.00886	0	0.0197	0	0
6.26...6.30	0	0	0	0.0148	0.0174	0.0426	0.0247	0.00971	0.0295	0	0.00219	0.0156	0	0	0.00529
6.30...6.35	0.0271	0.02	0.0144	0	0	0	0	0	0	0	0	0.00706	0.0153	0	0
6.35...6.40	0.0161	0.00115	0	0.124	0.169	0.0987	0	0	0.0199	0.0265	0	0.0158	0	0.00288	0.0266
6.40...6.42	0	0	0	0.00373	0.0402	0.000384	0	0.0324	0	0	0.0248	0	0	0	0
6.42...6.47	0.00243	0	0.0102	0	0.00733	0	0.00837	0.00605	0	0	0	0	0.0265	0.0124	0
6.47...6.52	0.0292	0.0189	0.00484	0.0788	0.169	0.118	0	0.0605	0.0127	0.111	0.0275	0.0142	0	0.0456	0.109
6.52...6.57	0	0	0	0	0.00123	0	0.00754	0	0	0	0	0	0.0208	0.000349	0
6.57...6.63	0.00547	0.00444	0.00541	0.0016	0	0	0	0.0101	0.00544	0	0	0.00288	0	0	0
6.63...6.66	0	0.0036	0	0	0.0122	0	0.00466	0	0	0.0376	0.00118	0	0.00647	0	0
6.66...6.71	0	0	0.0197	0	0	0	0	0	0	0	0	0.00509	0	0.0182	0
6.71...6.76	0.116	0.36	0	0.0163	0.0675	0.00206	0.0255	0.0182	0	0.0371	0	0.0388	0.63	0.192	0.357
6.76...6.78	0	0.0403	0	0	0.0169	0	0	0	0	0	0	0	0.0815	0	0
6.78...6.80	0.165	0.598	0.0175	0.0589	0.108	0.0427	0.0329	0.0322	0.0266	0.133	0.0875	0.147	0.78	0.164	0.154
6.80...6.82	0.0445	0.199	0	0.0314	0.117	0	0.000463	0	0	0	0	0	0.155	0	0
6.82...6.87	2.65	2.49	1.1	0.806	1.12	0.903	0.911	0.72	0.751	1.9	0.893	1.54	2.09	1.11	2.19
6.87...6.93	3.29	2.43	1.66	3.45	3.99	4.01	3.1	3.27	3.13	1.62	1.27	1.72	1.45	0.683	1.45
6.93...6.96	0	0	0	0	0.0265	0.0178	0	0	0	0	0	0.00233	0	0	0
6.96...7.02	2.2	0.339	0.694	0.209	0.245	0.269	0.152	0.174	0.214	0.735	0	0.808	0.139	0.298	0.639
7.02...7.04	0.378	0	0	0	0	0	0	0	0	0	0	0	0	0	0
7.04...7.08	1.85	0.192	0.0787	1.03	1.12	1.22	1.13	0.971	0.85	0.278	0.542	0.0199	0.813	0.0257	0
7.08...7.10	0.992	0.0659	0.0744	0	0.00407	0.082	0.41	0	0	0	0	0	0.6	0	0.123
7.10...7.14	5.95	2.06	3.32	0.673	0.941	0.94	1.13	0.0569	0.101	1.91	1.9	2.22	4.83	3.42	3.55
7.14...7.17	3.24	1.21	1.75	0.286	0.413	0.423	1.82	2.23	1.8	0.842	0.615	0.34	2.52	1.77	1.7
7.17...7.20	7.3	3.23	3.99	3.85	4.21	4.51	7.38	5.19	3.99	0.63	1.23	0.384	5.23	3.23	3.42
7.20...7.23	9.74	2.38	6.19	1.24	1.05	1.53	1.85	1.31	0.0111	0.622	0.488	0.0761	7.75	4.41	4.95
7.23...7.24	6.23	1.2	4.04	2.12	1.52	2.17	0.697	0.542	0	0.978	0.909	0.298	5.14	2.63	2.93
7.34...7.38	0.75	1.2	0.108	3.4	3.24	3.45	2.56	1.75	6.12	2.13	2.17	1.94	0.101	0.127	0.0755
7.38...7.43	4.35	3.57	2.84	5.07	5.24	5.31	2.2	3.08	5.08	3.09	3.72	3.14	3.07	3.12	3.58
7.43...7.49	0	0	0	0.45	0.357	0.0804	1.13	1.33	1.57	0	0	0	0	0	0
7.49...7.55	1.7	1.05	0.997	1.74	1.85	1.78	0.76	1.37	1.33	1.52	2.68	1.13	1.86	1.82	2.03
7.55...7.59	0	0.00486	0	0	0	0.00386	0	0.0114	0	0	0	0.00848	0	0	0
7.59...7.65	0	0	0	0.012	0.0111	0	0.0066	0	0.0194	0	0	0	0.0227	0	0
7.65...7.67	0.0549	0.0289	0.0424	0.00732	0.0376	0	0	0.0172	0.0000952	0.0295	0.047	0	0	0.0431	0.131
7.67...7.70	0	0	0	0	0	0	0.00713	0	0	0.00312	0	0	0	0	0
7.70...7.75	0.0746	0.113	0	0.466	0.505	0.499	0.349	0.413	0.284	0	0.0203	0.041	0	0.0134	0.00961
7.75...7.79	0.339	0.305	0.184	1.06	1.15	1.19	0.0126	0	0	0.371	0.487	0	0.037	0.115	0.09
7.79...7.85	0	0.0112	0	0.129	0.163	0.133	1.11	1.04	0.959	0	0	0	0	0	0
7.85...7.88	0.0206	0.197	0.0878	0.132	0.107	0.109	0.174	0.034	0	0.0769	0.128	0.0498	0.004	0.103	0.0224
7.88...7.93	1.04	0.587	0.774	0.884	0.915	0.94	0.662	0.775	0.554	1.19	1.83	0.662	1.01	1.14	1.25
7.93...7.96	0	0.00489	0	0	0	0	0.0599	0	0	0	0	0.00105	0.0302	0	0
7.96...8.01	0	0	0	0	0.00468	0	0	0	0	0.00962	0.0127	0	0	0	0.0259
8.01...8.06	0.0196	0.0289	0.0184	0.0135	0.00224	0.000881	0.0328	0.00786	0	0.0228	0	0	0.00491	0	0
8.06...8.08	0	0	0	0	0	0	0	0	0.019	0	0	0.0336	0.013	0	0.00072
8.08...8.10	0.0345	0.000994	0	0.174	0.0668	0.112	0	0.00902	0.00216	0	0	0.00722	0	0	0
8.10...8.16	16.5	0.735	13	3.35	4.14	3.94	0	0.00117	0	10.7	10.3	11.1	16.2	13.6	15.6
8.16...8.22	2.75	11.1	1.92	1.99	2.16	2.22	1.22	1.76	1.76	2.45	3.58	3.33	2.43	3.3	4.07
8.22...8.26	0.0282	0.0743	0.00322	0.0996	0.157	0.125	0.0195	2.47	2.16	0.044	0.104	0.0493	0.0187	0.0529	0.115
8.26...8.29	0.00572	0.00439	0	0.00269	0	0.00358	2.69	0.144	0	0.00962	0.0115	0	0.00902	0	0
8.29...8.35	0	0.238	0.466	0.0074	0.0104	0	0	0	0	0	0	0	0	0.0844	0.00505
8.35...8.40	0	0.00132	0.000361	0	0	0	0	0	0	0.0227	0.0188	0	0.013	0	0
8.40...8.46	0.0178	0.00656	0.0137	0.0722	0.0902	0.0493	0.015	0.00981	0.0175	0	0.147	0	0.0206	0.0247	0.0279
8.46...8.48	0	0	0.00572	0	0.00219	0	0	0	0	0	0.0199	0.0132	0	0.0146	0
8.48...8.54	0.0167	0	0.00741	0.00338	0.00155	0.00323	0.0204	0.000311	0.00285	0.0103	0	0.00974	0	0	0.00479
8.54...8.57	0.00475	0	0	0	0.00214	0	0	0	0	0	0.0245	0	0	0	0
8.57...8.61	0.23	0.0883	0.0385	0.127	0.156	0.115	0.0418	0.0606	0.0281	0.0291	0.192	0.0442	0.0285	0.272	0.149
8.61...8.66	0	0	0	0.00652	0	0	0	0	0	0.000398	0	0	0	0	0
8.66...8.68	0.00709	0	0	0	0.00324	0	0.00939	0	0.00377	0	0	0.0166	0	0.0251	0.0282
8.68...8.73	0.0213	0.0161	0.0259	0	0	0	0.0142	0.00414	0	0.0024	0	0	0.0374	0	0
8.73...8.77	0	0	0	0.00334	0	0	0	0	0.00465	0.0277	0.0121	0.00681	0	0	0.00672
8.77...8.81	0.00642	0.0146	0	0.0027	0.0101	0.0017	0	0.000866	0	0	0	0	0	0.0109	0.00714
8.81...8.87	0.0112	0	0.0151	0.000358	0	0	0.0105	0.0119	0.0222	0	0.00362	0.0239	0.024	0.018	0.00456
8.87...8.91	0.00653	0	0	0	0	0	0	0	0	0.0057	0	0	0	0	0
8.91...8.94	0.127	0.0681	0.12	0.117	0.156	0.0699	0.0357	0.0709	0.0397	0.0236	0.139	0.0787	0.14	0.182	0.172
8.94...8.99	0	0	0	0	0.01	0	0	0	0	0	0	0	0	0	0
8.99...9.00	0	0	0.0154	0.004	0	0.00848	0.0107	0	0	0	0.043	0.0234	0	0	0
NMR_BINNED_DATA_END
#END