#METABOLOMICS WORKBENCH wpathmasiri_20140314_9058161_mwtab.txt DATATRACK_ID:64 TEXT OUTPUT STUDY_ID:ST000032 ANALYSIS_ID:AN000052 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-Cecal)
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_Cecal 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           	-	CNC111	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	CNC140	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	CNC141	Treatment Group:Control	
SUBJECT_SAMPLE_FACTORS           	-	CNP124	Treatment Group:PAT	
SUBJECT_SAMPLE_FACTORS           	-	CNP126	Treatment Group:PAT	
SUBJECT_SAMPLE_FACTORS           	-	CNP127	Treatment Group:PAT	
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	
#COLLECTION
CO:SAMPLE_TYPE                   	cecal contents
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 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  	NOD_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                 	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)	CNC111	CNC140	CNC141	CNP124	CNP126	CNP127	CPL101	CPL102	CPL103	CPL201	CPL202	CPL203
0.50...0.55	0.022454	0	0.011183	0.0079479	0	0.0016604	0.011217	0	0.0045683	0.0043921	0	0
0.55...0.57	0	0	0	0	0	0	0	0	0	0	0.0076082	0.00198
0.57...0.60	0	0.026811	0.013076	0.0056941	0.009961	0.0030281	0.033371	0.0016424	0.010354	0.010491	0	0
0.60...0.65	17.485	15.265	13.426	7.8401	8.0887	6.8544	5.7651	6.5553	6.5454	18.283	13.093	11.349
0.65...0.67	0.43716	0.2719	0.39771	0	0.072966	0	1.0194	1.0863	1.0633	0.87414	0.92414	1.0903
0.67...0.73	1.5182	0.83219	1.4451	1.4908	1.1307	1.0915	4.0407	4.4107	4.2997	3.7896	3.6958	4.2613
0.73...0.76	0.05958	0	0.013401	0.038016	0.033098	0.02111	0.9176	0.90105	0.89001	0.15262	0.078266	0.25656
0.76...0.78	0	0	0	0	0	0	0.5701	0.57463	0.55742	0	0	0
0.78...0.80	0	0	0	0.094413	0	0	0.78334	0.80099	0.82207	0	0	0.0099671
0.80...0.82	0.082039	0.011406	0.033322	0.2328	0.086135	0.12257	1.0117	1.1131	1.0716	0.043527	0.14679	0.12293
0.82...0.84	0.92351	0.57139	0.55765	0.60105	0.36936	0.58148	1.4753	1.6656	1.5912	0.9013	0.80188	0.71841
0.84...0.86	3.3901	2.3752	2.6901	1.981	1.4063	2.0353	2.9935	3.7149	3.3804	3.5708	3.0141	3.0633
0.86...0.89	12.22	5.7835	14.129	4.3671	3.2239	4.421	9.1092	10.776	10.092	11.183	9.9522	10.412
0.89...0.91	7.8198	3.7406	7.2585	3.3104	2.3728	3.3218	6.0464	6.2214	6.5988	6.4901	5.7742	6.2025
0.91...0.97	40.093	55.166	55.521	37.709	36.234	42.338	55.255	58.069	61.666	57.821	59.226	57.435
0.97...1.01	15.319	25.424	25.253	16.462	17.088	19.238	23.962	25.076	26.288	21.847	24.727	24.085
1.01...1.07	14.834	16.213	21.678	10.481	10.399	12.275	20.619	21.899	22.427	19.301	21.731	21.627
1.07...1.10	1.4827	0.51638	0.84923	1.2045	0.93517	0.25714	1.9697	1.9415	1.8789	0.42983	1.0046	1.4231
1.10...1.12	0.58868	0.091931	0.62543	0.7653	0.19252	0.38564	1.771	1.8611	1.7612	0.86735	1.1392	1.3016
1.12...1.14	0.49455	0.15595	0.39835	1.0536	0.27126	0.58604	1.3147	1.3308	1.2954	0.58479	0.6902	0.60419
1.14...1.20	185.74	166.27	76.723	105.71	126.63	31.95	45.282	51.518	49.257	48.301	49.686	50.013
1.20...1.22	3.5112	0.92788	2.2405	1.8155	2.7808	1.9205	2.4561	2.6436	2.3803	1.9566	2.2116	2.7715
1.22...1.24	3.2998	1.7901	2.878	2.3655	2.9342	2.598	3.3998	4.5524	3.5962	3.4242	3.7333	3.8341
1.24...1.27	4.4165	3.747	4.258	3.4361	3.8089	3.3859	4.2855	8.0088	4.646	6.0402	6.353	6.1541
1.27...1.30	10.224	7.3071	9.0016	6.4629	6.176	6.8282	9.3408	14.556	10.307	17.363	14.92	14.902
1.30...1.36	22.408	24.452	25.752	16.878	17.481	18.829	25.524	29.13	27.958	32.62	31.639	31.896
1.36...1.38	2.5905	0.70549	2.1133	1.983	1.9449	1.9494	2.4327	2.4964	2.4422	2.2487	2.3062	2.8085
1.38...1.40	3.4703	1.043	2.6978	2.8874	2.6281	2.8298	3.4778	3.5259	3.5848	3.4366	3.29	3.8094
1.40...1.42	3.3662	2.0916	3.3535	3.0501	2.6895	3.13	4.1822	4.262	4.414	4.2555	4.2017	4.3947
1.42...1.48	20.748	29.843	33.119	21.218	20.867	22.596	29.958	31.403	32.675	30.307	32.726	31.057
1.48...1.51	5.8227	5.0447	7.1934	4.9851	4.9537	5.1395	7.0144	7.1157	7.1842	6.7578	7.311	7.7312
1.51...1.57	13.783	5.6486	14.886	5.5411	5.0496	5.8994	10.094	10.839	10.46	11.925	11.296	12.081
1.57...1.60	6.9132	2.5268	4.9489	3.4845	3.1687	3.706	5.1165	5.2557	5.2019	6.6981	5.7848	6.2363
1.60...1.62	2.8555	0.97444	2.469	1.9917	1.8287	2.1714	3.2281	3.1595	3.2696	3.3033	3.1516	3.3646
1.62...1.64	2.618	1.7404	3.4392	2.4499	2.2445	2.7263	4.2036	4.2036	4.3734	4.3577	4.1636	4.4172
1.64...1.67	3.8474	3.5791	5.2315	3.6761	3.3219	4.0905	6.1788	6.2273	6.507	6.3251	6.1648	6.3564
1.67...1.70	7.1123	8.2848	10.034	7.1325	6.8723	8.1909	10.207	10.365	10.973	10.24	10.41	10.109
1.70...1.74	16.225	24.2	26.864	17.712	16.946	19.275	24.905	25.882	27.008	26.671	27.456	26.519
1.74...1.80	22.443	16.021	18.717	14.021	14.052	13.6	12.575	13.007	12.929	23.856	19.309	18.861
1.80...1.82	2.1252	0.0070111	1.928	1.6744	1.6051	1.8791	2.8126	2.6344	2.6599	2.3158	2.3866	2.7075
1.82...1.84	2.2941	0.061796	1.5038	1.7904	1.564	1.9566	2.5633	2.4251	2.4534	2.2571	2.2136	2.3664
1.84...1.87	4.0219	1.226	2.311	2.5918	2.268	2.8708	3.7771	3.8013	3.8702	3.4993	3.5701	3.4937
1.87...1.93	35.285	29.532	65.742	23.53	21.078	25.807	41.081	44.337	44.315	45.388	46.383	45.812
1.93...1.95	2.5716	1.1559	2.7681	2.5705	2.4874	2.8133	2.925	2.652	2.7134	2.3136	2.5167	3.1223
1.95...1.97	3.042	1.9197	3.1418	2.6674	2.7225	3.2484	3.5354	3.414	3.4984	3.0231	3.1312	3.4706
1.97...1.99	3.699	3.3249	4.3347	4.3451	4.3216	5.0999	4.694	4.9191	4.7847	4.3284	4.5634	4.6273
1.99...2.01	4.4145	4.1732	5.0248	6.8851	6.4795	7.6346	6.016	6.696	6.2775	6.0528	6.3504	6.3141
2.01...2.06	22.302	22.587	23.506	28.533	26.997	30.683	26.187	28.278	27.985	28.051	27.482	28.403
2.06...2.09	4.6745	3.2747	4.518	8.1447	7.773	8.7865	5.7247	5.5255	5.669	5.5874	5.4747	6.0211
2.09...2.15	24.731	29.239	35.064	22.098	21.496	24.494	28.776	30.024	30.718	30.047	30.605	31.109
2.15...2.18	9.3724	5.3114	11.337	3.7812	4.2134	4.8968	7.8312	7.7212	7.7905	9.0186	8.3358	9.265
2.18...2.20	2.6982	1.4876	3.025	1.8383	2.0462	2.2615	2.959	2.7622	2.7502	2.7223	2.7015	3.109
2.20...2.24	5.3345	3.2095	5.3567	4.1267	4.2951	5.0402	6.767	7.0289	6.4199	7.1453	6.9417	7.6507
2.24...2.30	7.8503	6.7188	8.7585	7.1541	7.3366	8.9918	8.2839	7.4127	7.7667	8.5637	7.7832	8.5917
2.30...2.36	19.596	28.23	25.707	21.204	19.157	23.815	22.569	23.556	23.759	22.65	23.4	23.489
2.36...2.41	3.1276	2.1595	3.6934	4.7115	4.6032	5.8301	4.5535	3.4354	3.531	2.9088	3.1145	4.1754
2.41...2.45	3.547	5.138	6.0472	5.0339	5.4062	6.2343	6.325	5.6047	5.7863	4.9257	5.4639	5.6298
2.45...2.51	1.5214	1.7295	2.8966	2.9737	2.8452	4.5092	4.3745	3.0001	2.9994	2.2267	2.489	3.161
2.51...2.57	0.39005	0.08915	0.93696	2.6893	1.7663	4.3931	2.8435	1.3011	1.337	0.65425	0.66053	1.0389
2.57...2.60	0.23907	0	0.13452	0.010929	0.13162	0.79982	0.91476	0.23309	0.23375	0.084275	0.070393	0.14564
2.60...2.66	2.8663	6.4671	6.2503	2.8952	3.1481	5.1835	6.707	5.6893	5.8461	5.0969	5.2179	5.0484
2.66...2.69	0.96506	3.1785	3.3028	1.2067	1.5721	2.525	3.027	2.4913	2.3935	2.1927	2.1615	2.3094
2.69...2.72	0.0065481	0	0.2063	0.35892	0.42157	1.3233	0.88239	0.080058	0.10645	0	0	0
2.72...2.77	0.073019	0.28758	0.5295	0.84324	0.89587	2.7798	1.9939	0.81338	0.59271	0.0017934	0.11134	0.43634
2.77...2.80	1.3447	3.7756	3.4027	1.5172	1.7898	3.0579	3.5529	3.0258	2.8416	2.309	2.4452	2.4494
2.80...2.86	0.77868	2.3553	2.2466	2.6831	2.7873	5.2148	4.8586	3.4849	3.5309	2.6676	2.8767	2.8433
2.86...2.88	0.04925	0.10558	0.19548	0.27195	0.21325	1.1637	0.82889	0.18089	0.25758	0.1929	0.10137	0.029702
2.88...2.94	19.229	17.194	15.501	9.7303	9.9671	11.258	9.1393	8.5258	8.5296	20.825	15.167	13.413
2.94...2.96	0.041677	0	0	0.50975	0.5214	1.5	1.0973	0.40495	0.48546	0.084432	0.25621	0.15497
2.96...2.98	0.57748	0.14201	0.1924	0.40975	0.27176	1.4062	0.96974	0.33606	0.3613	0.18447	0.10855	0.081595
2.98...3.03	11.685	17.551	16.67	16.167	13.816	18.917	17.565	17.448	17.977	17.396	18.262	17.269
3.03...3.08	2.1777	2.8357	3.3299	5.0197	4.1547	6.5486	3.6811	2.1752	2.2952	1.6164	1.9092	2.137
3.08...3.10	0.5203	0.72564	0.94454	1.0732	0.9494	2.0742	1.7636	1.1546	1.2545	0.68061	0.7782	0.68487
3.10...3.15	6.7537	5.5042	4.5908	3.6458	3.3916	5.7583	6.8325	5.9649	6.0739	5.7128	6.4431	5.6075
3.15...3.17	0.68914	0.69169	0.58585	1.2243	0.74407	2.3673	1.5776	0.98205	1.0524	0.78309	0.92708	0.64279
3.17...3.20	8.219	10.962	8.146	6.8497	6.4095	9.2484	9.6427	9.5211	9.7484	9.1807	9.3369	8.9089
3.20...3.26	12.068	22.284	20.948	13.63	11.147	19.219	20.08	19.67	20.178	19.987	20.638	19.786
3.26...3.30	1.5076	3.0005	3.6016	4.8429	4.3762	6.318	4.7765	3.6724	3.7539	3.4267	3.7662	3.7279
3.30...3.36	9.3451	10.157	7.6503	11.267	11.397	10.485	9.3496	8.2361	8.1553	6.4486	7.1808	6.4881
3.36...3.38	0	0.0025608	0.23215	1.431	1.324	2.3421	1.4736	0.73686	0.72883	0.6467	0.7352	0.46065
3.38...3.44	11.999	14.228	13.151	13.288	11.075	18.612	15.637	15.262	15.182	14.621	15.713	14.259
3.44...3.46	0.96519	0.45349	1.0062	2.4607	2.2681	3.3386	2.5433	1.9669	2.0097	1.928	1.9489	1.7852
3.46...3.48	1.4043	1.0572	1.8118	2.9816	2.769	4.3077	3.6196	3.0347	3.0942	3.0445	3.0156	2.6421
3.48...3.52	4.9439	5.6864	5.5526	6.3059	6.1278	8.6055	8.9177	8.4716	8.5438	8.472	8.5684	7.7071
3.52...3.58	16.246	20.361	20.292	22.891	21.9	26.991	23.282	23.126	23.801	21.683	22.761	20.76
3.58...3.61	3.803	5.6899	6.0653	9.4588	8.8983	11.049	7.9838	7.7598	7.8873	7.8822	8.1631	7.2325
3.61...3.66	120.07	108.35	58.296	84.047	96.16	42.309	46.493	49.836	49.025	49.429	49.83	48.696
3.66...3.69	6.7698	6.276	7.0565	12.065	12.613	12.484	9.9363	9.5501	9.6537	9.3886	9.6502	9.8284
3.69...3.72	5.6497	4.1763	5.6705	13.952	13.418	14.463	7.6757	7.3622	7.4317	7.9217	7.7555	7.6172
3.72...3.78	23.798	27.916	32.563	57.728	55.555	58.286	37.961	38.456	39.204	39.178	39.485	38.91
3.78...3.80	5.8705	5.6353	6.8378	17.391	17.169	17.029	9.6253	9.0376	9.2544	9.3903	9.2564	9.643
3.80...3.86	16.979	17.186	19.726	36.324	35.917	36.215	25.085	24.492	24.992	24.686	24.618	25.106
3.86...3.91	9.9794	7.2918	9.3751	18.621	18.769	19.669	14.919	14.045	14.425	14.4	14.256	14.671
3.91...3.95	11.493	14.117	15.601	28.836	27.008	29.522	20.141	19.624	20.153	19.123	19.879	19.933
3.95...4.01	9.529	12.639	14.972	21.359	21.93	22.707	18.846	17.285	17.96	16.42	17.335	17.552
4.01...4.07	4.7498	3.9357	6.2652	12.807	12.548	14.738	10.273	8.5098	8.4395	8.4382	8.3037	8.9502
4.07...4.10	1.8942	2.9677	3.5525	4.3903	4.3481	5.6191	5.7928	5.0636	5.089	4.7108	4.8987	5.0185
4.10...4.15	2.576	3.2326	5.7209	18.596	16.619	19.948	9.6636	7.8402	7.9099	7.5424	7.3928	8.218
4.15...4.20	0.094544	0	2.6835	7.5748	7.0531	9.072	4.8223	2.6594	2.9289	2.8563	2.5519	3.1688
4.20...4.26	0.72394	1.8639	3.5916	6.9415	7.0242	10.286	6.6571	4.1821	4.2695	3.7665	3.7276	3.8875
4.26...4.31	0.36224	0.43238	0.79752	2.3958	2.5438	5.3478	3.866	1.557	1.4478	1.3248	1.2982	1.5045
4.31...4.36	0.049484	0	0.080656	1.5879	1.3635	4.8617	2.9162	0.10662	0.20738	0	0.0028672	0
4.36...4.40	0	0	0	0.041977	0.056413	2.0947	1.5394	0.1163	0.040114	0	0.016647	0.0034774
4.40...4.42	0.21114	0.10576	0.075119	0.016412	0.028047	1.4257	1.143	0.27611	0.21035	0.11444	0.038049	0.10908
4.42...4.48	0.25403	0	0	2.2376	2.0211	4.8952	2.6417	0.73899	0.71739	0	0.22968	0.090323
4.48...4.52	0.27381	0.0024073	0.053537	1.0922	0.93513	2.4711	1.9454	1.0545	1.0079	0.51216	0.7366	0.54362
4.52...4.55	0	0	0	1.2967	1.1112	2.3238	0.97385	0.30897	0.28211	0	0	0
4.55...4.61	0	0.028037	0.07516	1.5488	1.061	2.4953	1.7363	1.2691	1.201	0.64109	0.83535	0.54096
4.61...4.66	0.22748	0.10463	0.15	1.2549	0.95443	1.6664	0.88858	0.75841	0.78315	0.20573	0.64361	0.43109
4.66...4.69	0	0	0.0048197	0.028314	0	0.038705	0	0	0	0	0	0
4.69...4.70	0	0.019238	0.0057638	0	0.0000072971	0	0.00202	0	0.010748	0.00571	0.00047025	0.0087341
4.90...4.93	0.0075347	0.28544	0.12129	0.0085461	0	0.02849	0.42444	0.41476	0.41719	0.14297	0.070762	0.15936
4.93...4.98	0	0	0	0	0	0	0.01006	0.010044	0	0	0	0
4.98...5.01	0.0075427	0.0043967	0	0	0.011627	0	0	0	0	0.0042648	0	0
5.01...5.07	0	0.0084874	0.013972	0.55129	0.44792	0.72114	0.07401	0.093091	0.089672	0.0010628	0	0.02453
5.07...5.13	0.0017387	0.0025626	0	1.0609	1.0443	1.1328	0.050271	0.059048	0.061293	0.043072	0.043055	0.065443
5.13...5.16	0	0	0	0.5206	0.40451	0.56313	0	0	0	0	0	0
5.16...5.20	0.05158	0.03198	0.16231	0.29866	0.24226	0.36605	0.53073	0.46186	0.55846	0.19694	0.43803	0.25184
5.20...5.26	0.65887	0.53189	0.72586	3.7694	3.1956	3.2992	1.7885	1.8973	1.9317	1.0783	1.3845	1.2258
5.26...5.32	0	0	0	2.0741	1.8405	1.7704	0.31144	0.95538	0.27371	0.0038507	0.038862	0.011943
5.32...5.36	0	0	0	0	0	0.11606	0	0	0	0	0	0
5.36...5.41	0.023982	0.10697	0.016619	1.5925	1.0602	1.5012	0.10292	0.12354	0.12658	0.033936	0.17615	0.03708
5.41...5.46	0	0	0	0.080255	0	0.11504	0	0	0	0	0	0
5.46...5.49	0.000074556	0.011026	0.012466	0	0	0.0068751	0.000942	0	0.00071355	0	0.0064013	0.011575
5.49...5.53	0	0.00051092	0	0.0012543	0	0	0	0	0	0	0	0
5.53...5.57	0.012445	0.0013879	0.00021078	0.001209	0	0	0.012797	0.023096	0.062787	0.008683	0	0.026286
5.57...5.63	0.042223	0	0.0041535	0	0	0	0	0.0095393	0	0	0.0058781	0
5.63...5.69	0	0	0	0.002616	0.0075775	0	0.004004	0	0	0	0	0.0093311
5.69...5.71	0.0045995	0.0066944	0	0	0	0.019873	0	0.0043138	0.0061474	0.043996	0.01845	0
5.71...5.74	0.0093869	0	0.021143	0	0.0019271	0	0	0	0	0	0	0
5.74...5.77	0	0.035156	0	0	0	0	0	0.0037988	0.0012711	0	0.0047185	0
5.77...5.82	0.64506	0.92093	0.34907	0.085172	0.039169	0.064249	0.86566	0.96463	0.95865	0.59596	0.81716	0.82906
5.82...5.86	0.00086735	0	0	0.0044609	0	0.0082708	0	0	0	0.0018384	0	0.0027782
5.86...5.91	0.26223	0.12306	0.25608	0.026739	0.1764	0.0075645	0.076196	0.023343	0.079401	0.15145	0.035176	0.010513
5.91...5.94	0.16858	0	0.017226	0	0	0	0	0	0	0	0	0
5.94...5.97	0	0	0	0	0.011197	0	0.0054044	0.0096946	0.00064407	0.0029799	0.010008	0
5.97...6.03	0	0	0	0	0	0	0	0	0.00041265	0	0	0
6.03...6.07	0.013146	0.0022889	0.038871	0	0.011134	0	0	0.0018327	0.00041935	0.02738	0.0072086	0
6.07...6.12	0.38431	0.016151	0.0098445	0.0018775	0.027402	0.074227	0.0064136	0	0	0	0.0083795	0.015939
6.12...6.17	0	0	0.0040392	0.0089561	0.0040918	0	0	0	0	0.024389	0	0
6.17...6.22	0.014349	0	0	0.00091429	0	0.0065044	0	0.01043	0	0	0.0063828	0.0087627
6.22...6.26	0	0	0.0053968	0	0.0064834	0.0076168	0	0	0	0	0	0
6.26...6.30	0.03063	0.017893	0	0	0	0	0.008388	0.0058989	0.033288	0.015049	0.022188	0.017715
6.30...6.35	0	0	0.0015334	0	0	0	0	0	0	0.0068162	0	0
6.35...6.39	0.032249	0.0031842	0.0016981	0.0042887	0.026003	0.025534	0.12226	0.16991	0.093552	0	0.024189	0.0102
6.39...6.44	0	0.00017287	0.00023965	0.0086157	0	0	0.0066232	0.05666	0.0041682	0.045328	0	0.0082887
6.44...6.49	0	0	0	0	0	0	0	0.025148	0.0068936	0	0.0045798	0
6.49...6.54	0.007982	0.041419	0.022963	0	0.01008	0.042664	0.061934	0.12698	0.10585	0.06081	0.062099	0.03286
6.54...6.58	0	0.0078801	0.0030626	0	0	0	0	0.0030815	0	0	0.0045056	0
6.58...6.64	0.02995	0.0013736	0	0	0	0	0	0	0	0	0	0
6.64...6.70	0	0	0	0	0	0.000073196	0.00052577	0.013776	0.0035551	0.0091643	0.029	0.022086
6.70...6.73	0	0.0011705	0	0.018988	0.017566	0.0095095	0	0	0	0	0	0
6.73...6.75	0.0050403	0.010954	0.0065067	0	0	0.0020796	0.027119	0.078179	0.022496	0.015698	0.044444	0.013148
6.75...6.78	0.0020388	0	0.021728	0	0.0033414	0	0	0.012944	0	0	0	0
6.78...6.80	0.0085424	0	0	0	0	0	0.055685	0.10826	0.039028	0.029214	0.029876	0.024735
6.80...6.82	0	0.0085819	0.020721	0.071788	0.023238	0.019846	0.032481	0.11782	0	0	0	0
6.82...6.87	0.86177	0.20681	0.15175	0.79486	0.72661	0.7034	0.8078	1.1234	0.90565	0.91149	0.72052	0.75074
6.87...6.93	2.3703	3.6936	3.4865	2.1597	2.3958	2.3553	3.455	4.0068	4.0281	3.1045	3.2811	3.1294
6.93...6.97	0	0	0	0	0.004138	0	0	0.0030579	0	0	0	0
6.97...7.02	0.0090037	0.0024513	0.0050243	0.10233	0.0099806	0.094733	0.22456	0.25854	0.28504	0.13679	0.21163	0.22706
7.02...7.08	0.36037	1.2214	1.1386	0.42376	0.71795	0.62067	1.0381	1.1272	1.2136	1.0635	0.94401	0.85411
7.08...7.10	0	0	0	0	0.0044158	0	0	0	0.060418	0.36704	0	0
7.10...7.13	0	0.039067	1.7057	0	0.92906	0.092841	0.63525	0.85693	0.83846	0.73947	0.024247	0
7.13...7.15	2.3579	2.1429	0.4083	1.1479	0.42004	1.3318	0.19095	0.31316	0.34409	1.2845	0.46829	0.48378
7.15...7.21	3.0763	6.2587	4.8358	2.3951	3.6867	4.0047	4.0403	4.4587	4.782	8.4938	7.0585	5.4337
7.21...7.22	0	0.74604	0.56451	0	0.67755	0.48227	0.28332	0.22587	0.3763	0.78982	0.51211	0.010962
7.34...7.38	5.1604	4.8277	4.408	2.8644	2.8161	1.4604	3.3579	3.2086	3.4133	2.5838	1.7657	6.0405
7.38...7.44	5.6248	6.9751	7.2154	3.9571	4.2467	3.3679	5.175	5.3198	5.3959	2.1385	3.086	5.316
7.44...7.47	0.2007	0.40055	0.55106	0.026968	0.02576	0	0.32892	0.23861	0.072234	1.3817	1.3055	1.4623
7.47...7.49	0	0.079207	0.21079	0	0	0	0.10759	0.10565	0	0	0	0
7.49...7.55	1.1965	1.7001	1.6128	0.52003	0.4955	0.63331	1.7227	1.841	1.7888	0.85277	1.4038	1.334
7.55...7.59	0	0	0.0093125	0.00066975	0	0	0	0	0.003876	0	0.011395	0
7.59...7.62	0	0	0	0	0	0	0	0	0	0	0	0
7.62...7.67	0.0088515	0.048247	0	0.048711	0.0063882	0.038972	0.024933	0.05108	0.020656	0.03868	0.0303	0.049464
7.67...7.70	0	0	0	0	0	0	0	0	0	0	0	0
7.70...7.75	0.15401	0.39998	0.27685	0.38998	0.36601	0.51011	0.46654	0.50285	0.49996	0.35207	0.41336	0.28055
7.75...7.80	0.5351	1.0816	0.99312	0.6903	0.80319	0.78179	1.063	1.1662	1.1959	0	0.0096559	0.011142
7.80...7.85	0.132	0	0	0	0	0	0.12844	0.15711	0.13152	1.1357	1.0235	0.93436
7.85...7.88	0.16855	0.12283	0.17072	0.04028	0.11127	0.060309	0.13449	0.10834	0.10886	0.17262	0.033297	0
7.88...7.93	0.7779	1.0129	0.52103	0	0.00082125	0.047818	0.88575	0.91347	0.94079	0.68344	0.77912	0.55191
7.93...7.96	0	0	0	0	0.0084589	0	0	0	0	0.04061	0	0.0021218
7.96...8.00	0	0.021438	0.011512	0.011621	0.026899	0.0085791	0.004572	0.011911	0.0022939	0.012593	0.012925	0
8.00...8.04	0.0060945	0.0022586	0	0	0	0	0	0	0	0.016692	0	0
8.04...8.08	0	0	0.00070661	0.00068299	0	0	0	0	0	0	0	0.0049369
8.08...8.10	0	0.025511	0.015865	0	0.027441	0	0.15283	0.058557	0.098065	0	0.0088578	0.0052707
8.10...8.16	0	0.0036846	9.4143	0.0087002	4.8074	0.026637	3.3652	4.1369	3.9514	0	0.0069634	0
8.16...8.21	11.535	12.016	2.3864	5.8797	0.40154	5.0109	1.9688	2.15	2.2167	1.2115	1.7166	1.723
8.21...8.26	1.5696	0.3636	0.27082	0.27612	0.017199	0.16326	0.14402	0.18456	0.15571	0.012657	2.5603	2.1982
8.26...8.32	0.025319	0.016991	0	0.0019213	0	0.0065674	0.010148	0.0048666	0	2.6471	0.073006	0
8.32...8.37	0.49163	0	0.022442	0.055095	0.10947	0.12201	0	0	0.0040842	0.037935	0	0
8.37...8.40	0	0.0002282	0	0	0	0.004211	0	0	0	0	0.0086114	0
8.40...8.46	0.02644	0	0.0020651	0.001431	0.013445	0	0.073647	0.093167	0.04731	0.018445	0.017188	0.023282
8.46...8.51	0	0	0	0.00062995	0	0	0	0	0	0	0	0
8.51...8.55	0	0.010575	0.016047	0	0	0.0032554	0.001221	0.0023748	0	0.010316	0	0
8.55...8.57	0	0	0	0	0	0	0	0.0025632	0	0	0	0.0044683
8.57...8.61	0.04055	0.056215	0.13361	0.059788	0.081722	0.077168	0.12736	0.15633	0.11582	0.0418	0.060682	0.028037
8.61...8.65	0	0	0	0	0	0	0.0075135	0	0	0	0	0
8.65...8.71	0	0	0	0	0.0047893	0.0053349	0	0.0003632	0	0	0	0.0057779
8.71...8.74	0	0.019237	0.008094	0.0083541	0	0	0.001703	0.0066413	0	0.023133	0.002257	0.00068214
8.74...8.78	0	0	0	0	0.0056627	0.0011088	0	0	0	0	0.00021982	0
8.78...8.81	0.0018741	0.012815	0.022212	0	0	0	0.00041754	0.0054172	0.0066052	0	0	0
8.81...8.85	0.009933	0	0.0012128	0	0.00047696	0	0	0.0011815	0	0.0048824	0.012035	0.0017663
8.85...8.90	0	0	0	0	0.0053896	0	0.00033389	0	0.0085679	0	0	0.011816
8.90...8.94	0.060258	0.12041	0.079148	0.042584	0.0084477	0.12071	0.11948	0.15356	0.055904	0.020505	0.05382	0.021371
8.94...8.99	0	0	0	0	0	0.0014466	0.00077538	0.0078182	0	0	0	0
8.99...9.00	0.0075692	0	0	0	0	0	0.0025169	0	0	0.0035681	0	0
NMR_BINNED_DATA_END
#END