#METABOLOMICS WORKBENCH wpathmasiri_20140314_9444811_mwtab.txt DATATRACK_ID:65 TEXT OUTPUT STUDY_ID:ST000033 ANALYSIS_ID:AN000053 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(NOD-Liver)
ST:STUDY_TYPE                    	Metabolomics
ST:STUDY_SUMMARY                 	In the NOD sub-study, a total of 18 samples from 6 week old, male NOD/ShiLtj
ST:STUDY_SUMMARY                 	mice; comprised of 6 serum samples, 6 cecal content samples and 6 liver tissue
ST:STUDY_SUMMARY                 	samples were analyzed.  Three mice/matrix were exposed to PAT and 3 mice/matrix
ST:STUDY_SUMMARY                 	were non-exposed Controls. The mice were housed with SPF (Helicobacter neg/MNV
ST:STUDY_SUMMARY                 	neg) 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                	NOD_Liver Study
ST:PHONE                         	-
ST:ADDRESS                       	-
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	NOD/ShiLtj
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Laboratories
SU:ANIMAL_HOUSING                	SPF (Helicobacter neg / MNV neg)
SU:ANIMAL_FEED                   	normal chow
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           	-	LNC111	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	LNC140	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	LNC141	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	LNP124	Treatment Group:PAT	
SUBJECT_SAMPLE_FACTORS           	-	LNP126	Treatment Group:PAT	
SUBJECT_SAMPLE_FACTORS           	-	LNP127	Treatment Group:PAT	
SUBJECT_SAMPLE_FACTORS           	-	LPL101	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL102	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL103	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL201	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL202	Treatment Group:Pool QC	
SUBJECT_SAMPLE_FACTORS           	-	LPL203	Treatment Group:Pool QC	
#COLLECTION
CO:SAMPLE_TYPE                   	liver
CO:COLLECTION_TIME               	6 weeks
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	Three mice were exposed to PAT and 3 mice were non-exposed controls. PAT=
TR:TREATMENT_SUMMARY             	therapeutic dose-pulsed antibiotic treatment.
TR:TREATMENT_COMPOUND            	PAT
#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 tubes.
SP:SAMPLEPREP_SUMMARY            	A 500 μL aliquot/sample was transferred into a second set of BSI-labeled tubes
SP:SAMPLEPREP_SUMMARY            	for further processing. To make pooled samples, a 300 μL aliquot of selected
SP:SAMPLEPREP_SUMMARY            	TranSTAT liver supernatants was combined in a 2 mL tube and used for QC samples
SP:SAMPLEPREP_SUMMARY            	in DuraSTAT, TranSTAT, EstroSTAT and NOD sub-studies. Additionally, a 200 μL
SP:SAMPLEPREP_SUMMARY            	aliquot of selected VG STAT liver supernatants was combined in a separate 2 mL
SP:SAMPLEPREP_SUMMARY            	tube and used as QC samples in the VG STAT sub-study. Three 500 μL aliquots
SP:SAMPLEPREP_SUMMARY            	were transferred into BSI-labeled tubes for each set of Pooled QC samples. All
SP:SAMPLEPREP_SUMMARY            	samples were then dried on an Eppendorf rotaVap (V-AL setting) at 30°C until
SP:SAMPLEPREP_SUMMARY            	dry and stored at -80 °C. On the second day of processing, 630 μL of D2O was
SP:SAMPLEPREP_SUMMARY            	added into each dried liver extract tube. Chenomx Internal Standard solution
SP:SAMPLEPREP_SUMMARY            	(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  	NOD_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)	LNC111	LNC140	LNC141	LNP124	LNP126	LNP127	LPL101	LPL102	LPL103	LPL201	LPL202	LPL203
0.50...0.52	0.032345	0.021149	0.018873	0	0.032045	0.024973	0.036679	0.53756	0.020928	0	0.015736	0
0.52...0.56	0.0067002	0.0090523	0	0.019618	0.0040155	0	0	0.79348	0	0.014178	0	0.013782
0.56...0.58	0	0	0	0	0	0	0	0.61858	0	0	0	0
0.58...0.60	0	0.2021	0.037113	0.061095	0	0.053953	0.029032	0.67422	0.018562	0.004835	0	0
0.60...0.65	15.766	14.887	14.565	19.347	19.916	20.02	4.3904	6.2423	4.5498	8.6966	9.5089	8.464
0.65...0.67	0	0.57134	0	0	0	0	0.32798	0.96183	0.30207	0	0	0.027731
0.67...0.69	0	1.0442	0	0	0	0.012818	0.54609	1.1993	0.47266	0.29856	0.32405	0.34107
0.69...0.74	0	3.4299	0.12977	0.80551	0.013581	0.10813	2.1317	3.5124	1.8374	0.3381	0.40428	0.47365
0.74...0.76	0	1.9297	0	0.98163	0	0.26841	0.98412	1.5786	0.80266	0	0	0
0.76...0.78	0	2.2778	0	1.384	0	0.72116	1.2384	1.7853	1.0185	0	0	0.0001695
0.78...0.80	0.0036266	2.9582	0.029558	2.0217	0	1.2977	1.5952	2.126	1.3376	0	0	0.025611
0.80...0.82	0.21854	3.5009	0.20297	3.0175	0.22588	2.3209	1.7543	2.2579	1.4501	0.13122	0.11771	0.15017
0.82...0.84	1.7328	4.5128	1.7139	5.6078	2.5815	4.437	2.1391	2.6268	1.8217	0.75402	0.73932	0.74929
0.84...0.89	13.797	18.075	13.208	21.244	14.391	22.979	8.0129	9.0908	7.4359	7.8307	6.056	7.9421
0.89...0.91	5.0584	6.778	4.663	6.7296	4.3914	6.4174	3.6922	4.1517	3.3727	2.4587	2.4888	2.532
0.91...0.97	24.614	25.884	23.465	26.397	22.758	25.844	13.853	14.982	13.411	11.222	11.771	11.405
0.97...1.02	8.1682	11.069	8.3611	10.982	9.497	10.22	6.0202	7.1985	5.3253	3.735	4.0712	3.9317
1.02...1.06	3.8855	6.617	4.0776	5.8288	4.6773	5.3842	3.5669	4.6414	2.5584	2.335	2.5421	2.3783
1.06...1.08	0	1.2268	0	0.53398	0	0.25743	0.62173	1.095	0	0	0	0
1.08...1.10	0	1.5219	0	0.78904	0	0.29381	0.77598	1.3089	0.017045	0	0	0
1.10...1.13	0.017475	2.0498	0	1.3611	0.35972	0.93005	1.1067	1.6894	0.16086	0	0.0092378	0.035143
1.13...1.15	0.18889	1.6304	0.090213	1.3863	0.59237	1.2908	0.85139	1.2724	0.14175	0.0062822	0.034874	0.063515
1.15...1.17	1.8227	2.789	1.0343	2.5058	2.624	3.8403	1.1792	1.5842	0.50263	0.38555	0.45327	0.44326
1.17...1.20	7.3907	8.737	7.8585	18.959	14.3	19.085	3.0588	3.5266	2.1467	3.4696	3.6445	3.5756
1.20...1.22	2.7788	3.7228	2.7992	6.112	5.095	5.8375	1.7676	2.1315	1.0451	1.3381	1.2817	1.4455
1.22...1.24	4.1806	4.4222	4.3583	9.8377	8.2314	9.0803	1.6683	1.989	0.95502	2.1955	1.6042	2.1618
1.24...1.29	13.018	13.799	13.806	25.756	20.773	28.988	4.9523	5.4943	3.2338	11.115	6.6969	11.231
1.29...1.35	35.804	40.5	38.595	31.809	31.096	35.081	41.238	41.338	42.143	41.807	43.014	43.652
1.35...1.37	1.8466	2.9289	1.7128	3.0852	2.183	3.2217	1.3271	1.7407	1.0291	1.275	0.93391	1.7346
1.37...1.42	6.2978	8.3919	5.7683	8.1412	6.5539	8.6591	4.3773	5.2183	3.4062	3.2393	2.5314	4.1282
1.42...1.48	20.013	21.612	20.459	17.297	17.848	16.753	13.51	14.19	12.683	12.018	11.642	12.714
1.48...1.52	2.7738	4.1974	2.4854	4.4074	3.6389	3.8586	2.1613	2.726	1.6723	0.89266	0.14815	1.3695
1.52...1.55	2.8492	4.2664	2.2892	4.7164	3.601	4.365	2.0669	2.5572	1.4203	0.85658	0	1.3645
1.55...1.57	1.4404	2.3365	1.2099	2.4558	1.7689	2.2282	1.2324	1.4976	0.80804	0.60709	0	0.91033
1.57...1.60	2.3838	3.3788	1.9985	3.2856	2.6912	3.2908	1.7691	2.0745	1.2604	1.0511	0.10646	1.3703
1.60...1.62	2.2763	3.0004	1.8838	2.8471	2.3161	2.7333	1.715	1.9532	1.2933	0.8258	0	1.0223
1.62...1.64	2.6991	3.4502	2.2792	3.2826	2.7775	3.1547	2.0842	2.3217	1.6129	0.9762	0.0022965	1.1427
1.64...1.70	10.534	11.599	9.1898	10.952	9.7589	10.459	6.95	7.4597	5.8305	4.1099	2.0159	4.5337
1.70...1.73	7.5299	7.7239	6.8715	8.2475	8.1813	7.7849	4.422	4.6504	3.8618	3.1393	2.1957	3.3287
1.73...1.79	24.249	23.281	21.793	28.202	27.429	28.054	9.5356	10.275	8.6991	11.733	11.109	11.875
1.79...1.81	1.5587	2.473	1.3141	2.1456	1.855	1.9688	1.5111	1.744	1.0368	0.37217	0	0.64508
1.81...1.85	2.4323	3.4981	2.129	2.9815	2.433	2.6595	2.1357	2.3642	1.505	0.66682	0.090164	0.97333
1.85...1.87	2.0591	2.7561	1.7097	2.4578	2.0695	2.021	1.6481	1.7739	1.1884	0.58139	0.12061	0.69555
1.87...1.92	10.705	12.166	10.531	12.413	13.725	13.163	7.1379	7.2422	6.3009	6.0327	5.1971	6.3354
1.92...1.94	3.6495	3.774	3.2462	4.177	3.9853	4.1672	2.0388	2.1394	1.6304	1.1651	0.76241	1.3034
1.94...1.96	2.5347	2.8509	2.275	3.1635	2.7757	2.9118	1.4453	1.5489	1.0922	0.70186	0.30386	0.82021
1.96...1.99	4.1426	4.387	4.0008	5.4516	5.0772	5.3152	2.2034	2.2781	1.73	1.4086	0.82688	1.5338
1.99...2.01	4.3322	4.3679	4.1974	5.5623	5.0414	5.6158	2.1921	2.2077	1.8418	1.9798	1.402	2.0425
2.01...2.07	17.472	15.067	14.731	16.322	15.396	17.32	7.5693	7.564	6.8059	6.973	5.7213	7.227
2.07...2.09	3.9972	4.0582	3.5334	3.9887	3.6204	3.9429	2.4175	2.4216	2.111	1.4514	1.1539	1.495
2.09...2.11	5.3303	4.7329	4.422	4.2538	4.0641	4.0231	2.5091	2.468	2.1429	1.7798	1.4598	1.8739
2.11...2.17	31.019	28.753	28.94	23.242	23.967	22.083	17.873	17.51	17.685	15.689	16.114	16.159
2.17...2.21	5.1051	5.5291	4.5451	5.3585	5.0685	5.1679	3.1575	3.2428	2.7857	1.8708	1.6438	2.1761
2.21...2.23	1.8306	2.3044	1.9024	2.545	2.2647	2.6974	1.3917	1.3896	1.0565	0.59998	0.35507	0.73001
2.23...2.29	7.5994	8.0043	7.3059	10.02	9.6668	10.555	4.4569	4.2813	3.6869	2.8276	2.4989	3.3185
2.29...2.32	3.6444	3.9533	3.5088	5.7697	4.6045	5.6851	2.0254	1.9424	1.5597	1.5052	1.3536	1.6339
2.32...2.37	11.617	9.0395	9.3976	8.4593	8.0294	8.1133	4.311	4.0999	3.667	4.2041	4.1322	4.3599
2.37...2.41	4.9762	5.1584	3.8807	6.462	5.0702	6.3543	2.8577	2.6341	2.349	1.7392	1.7456	1.9228
2.41...2.47	8.6806	10.18	9.8049	10.224	8.7995	8.7346	7.5926	7.0887	6.9844	6.8837	7.25	7.0555
2.47...2.50	1.3495	1.9116	1.2553	2.1646	1.2359	1.575	1.229	1.0519	0.8412	0.65208	0.66948	0.69199
2.50...2.52	3.1026	2.6495	2.3401	2.3768	2.1633	2.1664	1.2978	1.1092	1.0134	0.81779	1.0307	0.8248
2.52...2.57	11.207	11.236	10.147	7.9237	7.7623	7.5368	7.0417	6.4996	6.5882	5.5724	5.9774	5.7619
2.57...2.60	0.028471	0.63943	0.10927	0	0	0	0.58302	0.40838	0.256	0.0030303	0.10849	0.066612
2.60...2.62	0	0.061935	0	0	0	0	0.1896	0	0	0	0	0
2.62...2.66	2.3572	2.3611	2.4991	2.1609	2.2666	2.4868	1.4371	1.0158	0.8879	0.94854	1.1041	0.99812
2.66...2.69	0.5847	0.87374	0.62587	1.0651	0.57471	1.2101	0.56562	0.22521	0.12722	0.36091	0.52518	0.32425
2.69...2.72	0	0.51056	0.28766	0.58553	0.14204	0.36721	0.38243	0.032183	0	0	0	0
2.72...2.78	0.049472	1.706	1.2383	2.5246	1.82	2.3382	0.95018	0.18041	0.16964	0.35945	0.052204	0.28817
2.78...2.80	0.095725	0.73988	0.61194	1.5323	0.99132	1.6398	0.33168	0	0	0.26994	0.00027671	0.21198
2.80...2.83	0.10461	0.90244	0.53072	0.89977	0.49629	0.99863	0.47961	0.090611	0.12009	0.33538	0.034631	0.2689
2.83...2.85	0.18244	0.78662	0.51976	0.3328	0.22192	0.20598	0.49929	0.18034	0.22332	0.09688	0.018243	0.015912
2.85...2.88	0.26107	0.86711	0.56817	0.39256	0.30151	0.32655	0.52239	0.19098	0.27228	0.078589	0.030631	0.051109
2.88...2.93	19.384	19.57	19.895	23.065	23.655	24.042	7.5911	6.969	7.316	11.227	11.582	10.715
2.93...2.99	11.795	12.117	11.991	7.9541	8.9634	7.9393	7.708	6.7809	7.5266	5.1326	5.1145	5.0778
2.99...3.04	7.1448	7.0131	7.7397	8.4824	9.3132	8.6709	4.7663	4.036	4.5571	3.7456	3.6689	3.6572
3.04...3.09	2.238	3.4212	3.5818	2.9366	3.2794	3.2645	2.802	2.0033	2.469	1.9748	1.541	1.8781
3.09...3.11	0.34829	1.1228	1.1155	0.8959	1.4612	1.2643	0.72651	0.41899	0.62176	0.48735	0.29203	0.43444
3.11...3.16	2.725	4.7108	4.7718	3.7869	4.7527	4.6175	2.4826	1.685	2.3352	1.9353	1.5601	1.8101
3.16...3.18	1.4869	2.1883	2.2559	2.064	2.589	2.871	1.0806	0.67173	1.0315	0.92077	0.64474	0.86875
3.18...3.20	17.424	20.315	17.738	18.716	18.563	18.404	7.2375	6.5949	7.519	5.8477	5.6011	5.8189
3.20...3.23	19.443	20.858	21.737	24.666	29.877	24.441	15.705	14.71	16.482	20.784	20.424	20.822
3.23...3.27	67.587	50.242	57.608	98.399	98.062	92.381	50.005	48.012	52.268	60.912	64.009	61.117
3.27...3.33	9.7492	7.3143	8.1642	7.5127	8.5214	6.6919	6.1455	5.5402	6.3122	4.9122	5.3953	4.8654
3.33...3.35	0.74287	0.96111	1.3657	0.8177	1.0266	0.8221	0.92812	0.5933	0.98435	0.81558	0.57208	0.78261
3.35...3.37	0.86469	1.1317	1.7143	0.27996	0.79385	0.69186	1.1895	0.77417	1.3374	0.94645	0.58568	0.89609
3.37...3.42	53.319	41.18	47.324	57.787	55.34	54.8	66.073	62.978	69.477	81.685	85.603	82.08
3.42...3.48	41.721	39.125	43.624	26.304	27.191	24.433	66.634	64.279	69.892	81.631	87.06	81.874
3.48...3.54	22.271	22.972	24.994	11.724	13.621	12.188	31.076	29.988	32.405	36.135	38.22	36.123
3.54...3.57	15.002	13.635	15.659	14.656	15.319	14.351	15.89	15.151	16.663	16.113	16.558	16.071
3.57...3.61	4.6543	4.8312	5.555	5.2605	7.4529	5.0005	16.323	15.65	17.181	14.389	14.909	14.367
3.61...3.66	15.206	15.028	17.257	14.572	15.893	15.166	25.869	24.788	27.501	23.931	24.67	24.01
3.66...3.68	4.9849	5.3703	5.5727	3.6566	4.6024	3.7936	12.697	12.089	13.61	10.522	10.526	10.483
3.68...3.73	32.637	34.649	38.425	12.739	17.814	14.763	64.068	61.783	67.589	73.425	77.82	73.785
3.73...3.79	51.211	47.945	52.523	31.735	37.958	32.86	64.557	62.604	67.615	65.139	68.97	65.008
3.79...3.85	40.514	38.582	42.97	21.754	26.621	23.28	70.192	68.105	73.875	73.085	77.368	73.188
3.85...3.90	39.125	37.057	41.285	23.762	29.138	24.959	61.607	60.548	64.13	65.384	70.028	65.002
3.90...3.96	12.709	9.6657	12.641	11.7	13.944	11.655	19.282	19.29	19.388	16.559	16.691	15.634
3.96...4.01	11.655	9.3207	12.401	10.713	13.25	11.04	13.072	13.042	13.125	11.429	10.922	10.595
4.01...4.07	10.824	9.1792	11.038	10.378	12.757	10.558	8.2735	8.2426	8.2414	5.8353	4.8091	4.9778
4.07...4.13	11.917	9.8258	12.817	9.8632	12.449	10.398	11.35	10.962	11.517	10.129	8.2938	9.2374
4.13...4.15	2.3843	1.7173	2.8177	3.6338	4.0238	3.7307	1.3793	1.3865	1.3276	1.2045	0.56703	0.87126
4.15...4.20	5.514	4.0921	6.626	6.726	9.1	6.5651	3.4496	3.4063	3.4517	3.0456	1.5386	2.2655
4.20...4.25	6.5214	4.7451	7.5459	6.1457	8.0946	6.4732	4.287	4.151	4.4166	3.3995	1.733	2.5904
4.25...4.29	8.3464	5.3561	8.2037	7.6833	9.3332	8.2589	4.3947	4.3374	4.5811	3.7167	2.3228	3.0669
4.29...4.33	4.2551	2.774	5.0687	3.9963	5.3736	4.6198	2.9614	2.8673	3.0809	2.5894	1.2646	1.9892
4.33...4.39	6.8485	4.4035	7.747	6.2118	8.3912	6.5826	4.6334	4.4576	4.831	3.1091	0.96805	2.1846
4.39...4.44	5.9697	3.1613	6.7896	5.5205	7.5086	5.3357	3.938	3.7454	4.1589	3.2435	1.2108	2.2931
4.44...4.49	0.88126	0.00019898	2.3272	0.90113	2.2222	0.94311	1.2808	1.1499	1.3936	0.90173	0	0.20958
4.49...4.54	0.77052	0.73893	2.8693	0.86507	2.9459	0.44793	2.1654	1.9766	2.4521	1.593	0.52097	0.62138
4.54...4.60	0.080366	1.443	2.8005	0.023406	1.8024	0.059176	1.6434	1.5085	2.1384	1.2782	0.34697	0.76805
4.60...4.66	7.9779	8.6259	9.9637	1.7855	2.3893	2.2237	17.156	16.408	18.202	20.417	21.57	20.509
4.66...4.69	0	0	0	0	0	0	0.11766	0.13004	0.065112	0.039971	0.028925	0.010328
4.69...4.70	0.002741	0.0090968	0.010063	0.028175	0	0	0	0.0023725	0.0027279	0	0	0
4.85...4.88	0	0	0	0	0.0015135	0	0.002637	0	0	0	0	0
4.88...4.93	0.043439	0.011145	0.0116	0.026165	0	0.036766	0.23996	0.16763	0.12902	0	0.1272	0
4.93...4.99	0	0	0.0067537	0	0	0	0.32594	0.30273	0.096278	0.10865	0.57285	0.31423
4.99...5.03	0.052582	0.026628	0.020377	0.031735	0.027484	0.010544	0.01591	0	0	0	0	0
5.03...5.05	0	0	0	0	0	0	0	0	0	0	0	0
5.05...5.08	0	0.0097816	0.0031081	0.024039	0.012366	0.014629	0.012987	0.0027456	0.0057674	0	0	0
5.08...5.14	0.033196	0	0.017625	0	0.042795	0	0.28777	0.19416	0.30706	0.22825	0.11612	0.13384
5.14...5.18	0.013872	0.16411	0.12566	0	0	0.023036	0.33324	0.29107	0.5117	0.13018	0.22409	0.24496
5.18...5.20	0	0.12261	0.030478	0	0	0	0	0	0.25575	0	0	0.18611
5.20...5.26	7.0968	7.5894	8.2231	1.1017	2.0362	1.5599	16.183	15.598	16.852	18.66	19.704	18.778
5.26...5.28	0	0	0	0	0	0	0.0032126	0.0053573	0	0	0	0
5.28...5.30	0.058192	0.0058946	0.086868	0.35855	0.11474	0.53483	0	0	0	0	0	0
5.30...5.32	0.057692	0.050916	0.03704	0.048112	0.049671	0.39988	0.087089	0.051845	0.11164	0.29292	0.17381	0.15914
5.32...5.37	0	0	0	0	0	0	1.1868	1.0499	1.4699	1.8743	2.0384	1.6938
5.37...5.43	0	0	0	0.0050636	0	0.10665	12.467	12.196	13.067	8.657	9.5588	8.5344
5.43...5.47	0	0	0	0	0.032363	0.0017854	0.12415	0.14298	0	0.030463	0.065324	0
5.47...5.49	0.013713	0.028384	0.039581	0.0053704	0	0.025534	0	0	0	0.0031274	0.022751	0
5.49...5.52	0	0	0	0.013059	0	0	0	0.0088985	0.0055594	0	0	0
5.52...5.57	0.023572	0.025241	0.083374	0.0023042	0.071474	0	0	0.0003505	0	0.015095	0.0079911	0.0021941
5.57...5.61	0	0	0	0	0	0.0032407	0	0	0	0	0	0
5.61...5.65	0.011066	0	0.034016	0.050712	0.012104	0.030305	0.039583	0.039947	0.021018	0.00083974	0.022349	0.014226
5.65...5.68	0	0.0060032	0	0	0	0	0	0.0049464	0	0.0055636	0	0
5.68...5.74	0.0038212	0	0.0057725	0	0.043819	0	0.0020993	0	0	0	0.0032609	0
5.74...5.78	0	0	0	0	0	0	0	0	0	0.0069464	0	0.00043433
5.78...5.80	0.0009557	0.0311	0.085851	0.061368	0.031436	0.027095	0.041477	0.01884	0.032413	0	0.010778	0.0051001
5.80...5.84	0.0080577	0	0	0	0	0	0	0	0	0	0	0
5.84...5.87	0	0	0.021731	0	0	0.030246	0.015834	0	0.023212	0.0038528	0.070509	0.008725
5.87...5.93	2.227	2.0014	2.0258	2.2022	1.8886	1.9051	0.99468	0.93319	1.0487	0.85134	0.89742	0.84619
5.93...5.96	0	0.053961	0	0	0	0	0.049466	0.038698	0.074914	0	0.013819	0
5.96...6.01	0.28465	0.7649	0.59494	0.61391	0.36404	0.50873	0.62692	0.62664	0.67332	0.035829	0.14677	0.077588
6.01...6.04	0	0	0.015101	0.028057	0.017777	0	0.0005326	0.0055575	0	0.0054534	0.0017424	0.0022462
6.04...6.07	0	0.016439	0	0	0	0.007153	0	0	0	0	0	0
6.07...6.11	2.9534	2.2402	2.3508	3.0881	2.8623	2.6387	1.3683	1.3533	1.4603	1.2426	1.4176	1.2421
6.11...6.17	0.76993	0.76768	0.72523	0.86793	0.92663	0.56449	0.90734	0.90537	0.94449	0.36451	0.63558	0.3276
6.17...6.19	0	0.020024	0	0	0	0.0045619	0.0057851	0.014439	0.01444	0	0	0
6.19...6.23	0.0070913	0	0.0064514	0.014134	0.024985	0.0041085	0.0057008	0.0023983	0.012205	0.0018733	0.025037	0.0012145
6.23...6.28	0	0	0	0	0	0	0	0	0	0	0	0
6.28...6.32	0	0.019974	0.02018	0	0	0	0.0029769	0.00079997	0.0032524	0	0	0.00029231
6.32...6.35	0.027252	0	0	0	0	0	0	0	0	0	0.010598	0
6.35...6.38	0	0	0	0.033444	0	0	0	0	0.00046492	0.0092212	0	0.0073534
6.38...6.44	0.022799	0.0023569	0.00056456	0	0	0.018181	0	0.006041	0	0	0.0045871	0
6.44...6.47	0.006421	0	0	0.031329	0.059732	0	0.0021751	0	0	0	0.012473	0.0010973
6.47...6.53	0.45182	0.24562	0.44528	0.36265	0.13792	0.55506	0.16373	0.14789	0.15161	0.34513	0.25332	0.31052
6.53...6.55	0	0	0	0.0067096	0.0044871	0.041436	0.0015125	0.0067954	0	0	0	0.0075887
6.55...6.60	0	0	0	0	0	0	0	0	0	0	0.0086693	0
6.60...6.63	0.021747	0.02284	0.012603	0.020051	0	0	0.010231	0.13286	0.030727	0.014144	0.0021296	0
6.63...6.67	0.015242	0.0071957	0.021702	0	0.064298	0.016828	0.0041538	0.14864	0.015547	0	0	0.0011165
6.67...6.71	0	0	0	0.0087562	0	0	0	0.086128	0	0	0	0
6.71...6.74	0.0076951	0.0034196	0.0090387	0	0	0.014964	0	0.17524	0	0.0086998	0	0.0055116
6.74...6.77	0	0	0	0	0	0	0	0.26038	0.041354	0	0.0028792	0
6.77...6.80	0.19355	0.052874	0.1474	0.15595	0.25771	0.21609	0.11111	0.47651	0.17618	0.0090658	0.014176	0.0066276
6.80...6.84	0.0097782	0	0	0	0	0	0.0015078	0.48056	0.032176	0	0	0.0077138
6.84...6.87	0	0	0	0.032821	0	0.01772	0	0.24323	0.0073017	0	0	0
6.87...6.92	0.93365	0.74823	0.88586	0.68077	0.73669	0.73063	0.38622	0.84813	0.36716	0.5792	0.5634	0.53135
6.92...6.97	0.020879	0.026694	0.027546	0.015275	0	0.02335	0.010907	0.53156	0.0049506	0	0	0
6.97...7.01	0	0	0	0	0.032379	0.015323	0	0.40175	0.0060821	0.0029377	0	0.013234
7.01...7.06	0	0	0	0	0	0	0	0.40211	0	0	0.0025171	0
7.06...7.09	0.46573	0.47086	0.20496	0.12692	0.25073	0.5752	0.14358	0.46583	0.2408	0.19866	0.22018	0.25775
7.09...7.14	0.78009	1.0566	0.042987	0.010089	0.040581	1.1069	0.013275	0.6032	0.38342	0.0072034	0.0037513	0
7.14...7.16	0.14827	0.44968	0	0	0	0.541	0	0.18833	0.14584	0	0	0
7.16...7.22	3.1403	3.6688	2.9896	2.6096	2.8644	4.8428	0.92324	1.4462	1.4955	1.3252	1.3645	1.2925
7.22...7.25	0.28195	1.1548	0.75696	0.0071294	0	1.7036	0.0019931	0.22871	0.35611	0.010021	0	0.0071648
7.39...7.45	5.3089	0	0.10517	1.9989	0.70571	0	0.8774	1.7894	0.23161	0.87653	0.88513	0.080682
7.45...7.51	3.2095	0.8102	0.99209	1.619	1.4312	1.3577	0.33324	1.2546	0.30423	0.63364	0.72669	0.66507
7.51...7.56	0.61061	0	0.0059963	0.0012629	0	0	0.039421	0.51129	0	0	0.011006	0
7.56...7.61	1.1674	0.7443	0.93636	0.96139	0.76504	0.99582	0.57615	0.89541	0.51509	0.60352	0.62759	0.57442
7.61...7.64	0	0	0	0.00077783	0	0	0	0.19537	0	0	0	0.00031542
7.64...7.69	0.023276	0.0048661	0.017743	0.021625	0.051042	0.042959	0.016816	0.30459	0.0089478	0.0083323	0.0075764	0.0039206
7.69...7.74	0.00048006	0.0096659	0	0.00189	0.0024851	0.007261	0.00728	0.21378	0.044322	0.014653	0.0075534	0.0095459
7.74...7.76	0	0.010391	0.012503	0	0	0	0.0071639	0.068396	0	0	0	0
7.76...7.80	0	0	0	0.010572	0	0.011632	0	0.080128	0	0	0	0
7.80...7.83	0	0.015721	0	0	0	0	0	0.016358	0	0	0	0.0052669
7.83...7.89	2.3504	1.8992	2.1008	1.9966	1.7335	2.0777	0.97236	1.0877	1.012	0.91265	0.97116	0.94288
7.89...7.92	0	0	0	0	0	0	0	0.08312	0	0	0	0
7.92...7.97	0.98564	0.74167	0.6965	1.019	0.66972	0.85098	0.57693	0.73509	0.59124	0.31947	0.34195	0.36034
7.97...8.03	0.066452	0	0	0.32192	0	0	0.016269	0.2265	0.0077587	0.0084748	0.0098498	0
8.03...8.06	0	0.0056296	0	0	0	0	0	0.054667	0	0	0	0.00021453
8.06...8.12	0.056846	0.0028223	0.022565	0.027575	0.056497	0.023607	0.10632	0.26343	0.089592	0.033081	0.0072102	0.005628
8.12...8.15	0	0	0	0.0027095	0	0	0	0.016516	0.0016802	0	0.0035908	0.00093525
8.15...8.19	0.99827	0.95367	1.0273	1.2105	1.223	1.4652	0.4092	0.40856	0.47495	0.43917	0.38483	0.45188
8.19...8.21	0.91916	0.92112	0.98003	1.176	1.3192	1.4463	0.29971	0.30928	0.3485	0.38064	0.36969	0.44829
8.21...8.27	3.5544	2.5766	2.5611	3.3319	2.3371	3.0715	1.944	2.0279	2.0618	1.6593	1.6514	1.7069
8.27...8.30	0.0956	0.039454	0.029045	0.029739	0	0	0.043425	0.1629	0.03885	0.025258	0.000062233	0
8.30...8.32	0	0.010213	0	0	0.019175	0.040274	0	0.032869	0.0031669	0	0	0
8.32...8.37	2.8395	2.7811	3.0685	4.5514	3.7547	4.3876	1.6261	1.7061	1.6778	1.7031	1.9631	1.6993
8.37...8.41	1.5664	0	0.015936	0.094284	0.0025215	0	0.025184	0.17906	0.015553	0.0051274	0.057043	0.00010414
8.41...8.44	0	0.014567	0	0	0.058552	0	0.0010522	0.065585	0.0016439	0	0	0
8.44...8.49	0.0227	0.071053	0.025464	0.033914	0.15836	0.064485	0	0.22596	0	0	0.0074315	0
8.49...8.53	0	0.003375	0.0028907	0	0.0095479	0.0025655	0.1269	0.25913	0.090969	0	0	0
8.53...8.56	0.15082	0	0	0	0.013341	0	0.12821	0.23627	0.13855	0.0062787	0	0.011002
8.56...8.60	0.43135	0.31331	0.25395	0.095206	0.027033	0.35763	0.46941	0.57806	0.46362	0.21635	0.19808	0.19987
8.60...8.64	0.019326	0	0.012764	0	0	0.012881	0	0.068528	0	0.0035161	0.0019231	0.0016395
8.64...8.68	0	0	0	0	0	0	0.0061486	0.040086	0.0036005	0	0	0.016257
8.68...8.74	0.97715	0.63248	0.84547	1.019	0.66132	0.91354	0.49092	0.49732	0.50158	0.45252	0.47925	0.48016
8.74...8.77	0.0072801	0	0	0	0	0.031308	0	0	0.0039759	0.00097563	0	0.00095612
8.77...8.80	0	0	0.0018895	0.021804	0.036255	0	0.00019609	0	0	0	0.0102	0
8.80...8.84	0.016276	0.0042451	0	0.003574	0	0.0071507	0.0026045	0.0088836	0	0.0038785	0	0.006052
8.84...8.88	0	0.00025507	0	0	0	0.0019715	0.0034803	0	0.00046687	0	0	0
8.88...8.90	0	0.012075	0.020994	0	0	0	0	0	0	0.011688	0	0.0087922
8.90...8.95	0.81374	0.5258	0.55329	0.74204	0.76582	0.67828	0.37796	0.34636	0.40523	0.29628	0.30178	0.38634
8.95...9.00	0	0	0	0.0093589	0	0	0	0	0	0.0010501	0.001647	0.010304
9.00...9.00	0	0	0	0	0.0023416	0	0	0	0	0	0	0.0016817
NMR_BINNED_DATA_END
#END