#METABOLOMICS WORKBENCH wpathmasiri_20140314_9240201_mwtab.txt DATATRACK_ID:60 TEXT OUTPUT STUDY_ID:ST000028 ANALYSIS_ID:AN000048 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(DuraSTAT-Urine) ST:STUDY_TYPE Metabolomics ST:STUDY_SUMMARY In the DuraSTAT sub-study, a total of 18 samples from 8 week old, female C57BL/6 ST:STUDY_SUMMARY mice; comprised of 6 urine samples, 6 cecal content samples and 6 liver tissue ST:STUDY_SUMMARY samples were analyzed. Three mice/matrix were given STAT penicillin and 3 ST:STUDY_SUMMARY mice/matrix were non-treated Controls. The mice were housed with conventional ST:STUDY_SUMMARY bedding and fed a high 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 DuraSTAT_Urine 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 8 weeks at collection SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER Jackson Labs 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 - UDC029 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - UDC030 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - UDC032 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - UPL101 Treatment Group:Pool QC SUBJECT_SAMPLE_FACTORS - UPL102 Treatment Group:Pool QC SUBJECT_SAMPLE_FACTORS - UPL103 Treatment Group:Pool QC SUBJECT_SAMPLE_FACTORS - UDS039 Treatment Group:STAT SUBJECT_SAMPLE_FACTORS - UDS052 Treatment Group:STAT SUBJECT_SAMPLE_FACTORS - UDS054 Treatment Group:STAT #COLLECTION CO:SAMPLE_TYPE urine CO:COLLECTION_TIME 8 weeks CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY Three mice were given STAT penicillin and 3 mice were non-treated controls. STAT TR:TREATMENT_SUMMARY = sub-therapeutic antibiotic treatment. TR:TREATMENT_COMPOUND STAT penicillin #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen urine study samples were thawed on ice and vortexed for 30 seconds. SP:SAMPLEPREP_SUMMARY Aliquots of 400 µL were transferred into BSI-labeled eppendorf tubes. Aliquots SP:SAMPLEPREP_SUMMARY of 100 µL per study sample were also transferred into a 10 mL tube to generate SP:SAMPLEPREP_SUMMARY pooled samples for QC during analysis, and 400 µL was transferred into SP:SAMPLEPREP_SUMMARY BSI-labeled eppendorf tubes. D2O (230 µL) was added to each tube. 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. Tubes were vortexed for 30 seconds and centrifuged SP:SAMPLEPREP_SUMMARY at 12000 rcf for 5min. A 600 µL aliquot of the supernatant was transferred into SP:SAMPLEPREP_SUMMARY 5mm NMR tubes (Bruker-Biospin, Germany), which were kept on ice until data SP:SAMPLEPREP_SUMMARY acquisition. SP:SAMPLEPREP_PROTOCOL_FILENAME DuraSTAT_Urine_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 41522 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 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 4 NM:OFFSET_FREQUENCY 3293.10 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) UDC029 UDC030 UDC032 UPL101 UPL102 UPL103 UDS039 UDS052 UDS054 0.50...0.52 0 0.112 0 0 0 0.121 0 0 0 0.52...0.54 0 0.148 0.00738 0.00589 0.0026 0.15 0.000668 0.0028 0 0.54...0.59 0 0.399 0 0 0 0.417 0 0 0 0.59...0.65 1.25 1.92 2.22 1.39 1.46 2.22 1.37 2.87 1.71 0.65...0.67 0 0.438 0 0 0 0.375 0 0 0 0.67...0.70 0 0.711 0 0 0.0053 0.566 0 0 0 0.70...0.73 0.00277 1.05 0.0186 0.0109 0.0222 0.815 0.101 0.0215 0.00373 0.73...0.75 0.0632 0.934 0.00455 0.0399 0 0.698 0.171 0 0.0238 0.75...0.77 0.182 0.956 0.0167 0.143 0.0172 0.705 0.355 0.00951 0.0166 0.77...0.79 0.185 0.969 0 0.166 0.0234 0.732 0.428 0.0931 0 0.79...0.81 0.552 1.5 0.233 0.439 0.264 1.02 0.989 0.521 0.115 0.81...0.83 0.973 1.86 0.572 0.778 0.628 1.3 1.54 1.13 0.386 0.83...0.89 11.3 14 10.4 9.74 9.49 10.8 14.7 12.7 6.97 0.89...0.95 18.7 21.6 18.4 16.6 16.6 17.5 24 21 12.1 0.95...1.00 3.34 5.09 3.62 2.84 2.68 4.08 3.75 3.85 2.7 1.00...1.02 0.477 1.11 0.61 0.474 0.363 1.03 0.46 0.377 0.527 1.02...1.07 1.38 2.66 1.29 1.59 1.33 2.83 1.27 0.875 1.69 1.07...1.13 3.97 5.63 4.38 4.59 4.35 5.85 5.24 3.67 2.61 1.13...1.16 1.09 1.87 0.905 1.25 1.09 1.93 1.17 0.821 0.901 1.16...1.22 5.08 6.48 4.78 5.03 4.79 6.23 5.64 4.78 4.29 1.22...1.25 3.25 3.73 3.25 3.33 3.21 3.95 3.4 2.91 2.72 1.25...1.27 2.12 2.35 2.02 1.94 1.82 2.41 2.02 1.81 1.78 1.27...1.33 7.42 8.23 8.5 7.61 7.38 8.6 8.88 8.84 8.78 1.33...1.37 4.17 4.53 3.92 3.84 3.74 4.5 3.83 3.15 2.54 1.37...1.40 3.01 3.25 2.77 2.31 2.2 2.84 2.75 2.43 2.15 1.40...1.42 1.54 2 1.55 1.42 1.35 1.83 1.68 1.44 1.25 1.42...1.46 3.7 4.55 3.89 3.7 3.56 4.48 4.1 3.58 3.04 1.46...1.50 3.66 4.38 4.32 3.52 3.37 4.27 3.88 3.59 3.49 1.50...1.52 1.67 1.96 1.71 1.67 1.58 2.03 1.62 1.23 1.26 1.52...1.56 3.51 3.85 3.73 3.3 3.14 3.84 3.35 2.57 2.76 1.56...1.58 2.14 2.5 2.24 2.02 1.92 2.36 2.2 1.87 1.5 1.58...1.64 10.5 11.1 12.6 10.6 10.5 11.4 10.3 8.21 8.1 1.64...1.68 7.28 8.06 9.83 7.05 6.96 7.71 7.54 6.71 6.26 1.68...1.72 5.31 5.61 6.18 5.27 5.19 5.86 5.48 5.01 4.71 1.72...1.75 2.67 2.89 2.85 2.75 2.66 3.06 2.71 2.76 2.11 1.75...1.77 7.39 7.01 8.66 7.41 7.45 7.68 8.14 8.31 5.75 1.77...1.83 24.1 22.1 25.1 22.8 23 22.8 22.1 13.1 16.4 1.83...1.87 4.95 5.22 4.69 4.84 4.87 5.33 4.92 3.99 4.06 1.87...1.92 7.51 8.22 7.6 7.89 7.82 8.61 8.18 7.34 6.66 1.92...1.94 2.28 2.64 1.96 2.09 2.04 2.35 2.42 2.09 1.49 1.94...1.97 2.06 2.57 1.98 1.9 1.86 2.17 2.47 2.22 1.48 1.97...2.01 7.06 7.6 7.69 6.93 6.87 7.29 7.72 7.61 7.24 2.01...2.06 15.8 15.8 16.6 15.6 15.7 15.8 16.8 15.5 14.1 2.06...2.11 7.68 8.44 7.74 7.17 7.14 7.7 8.65 7.86 6.44 2.11...2.14 3.04 3.24 3.57 3.17 3.09 3.42 3.34 3.1 3.41 2.14...2.16 2.47 2.46 2.89 2.54 2.46 2.74 2.49 2.36 2.18 2.16...2.19 9.22 7.9 11.4 8.86 8.96 8.9 9.55 8.35 6.53 2.19...2.24 32.3 28.8 36 30.6 31 30.1 28.7 17.9 23.9 2.24...2.30 9.89 10.5 8.68 8.99 9.07 9.46 10.7 9.29 7.91 2.30...2.34 5.87 5.88 4.83 4.82 4.84 5.17 6.11 4.69 4.76 2.34...2.39 9.7 9.15 9.21 8.51 8.57 8.78 10.1 9.71 10.2 2.39...2.42 3.69 3.63 4.17 3.42 3.45 3.68 4.03 4.27 3.89 2.42...2.47 5.77 5.63 7.1 5.54 5.52 6.01 5.83 5.76 10.9 2.47...2.50 2.42 2.15 2.49 2.16 2.11 2.45 2.04 2.14 1.74 2.50...2.52 1.24 1.5 1.54 1.47 1.42 1.65 1.26 1.46 1.77 2.52...2.58 15 15.2 23.9 14.8 15 14.9 20.5 22.6 49.3 2.58...2.62 3.52 3.62 3.74 3.3 3.29 3.54 3.95 3.27 3.34 2.62...2.66 1.65 2.07 2.09 2.32 2.26 2.65 2.04 1.93 7.43 2.66...2.70 7.75 8.03 13.4 8.12 8.12 8.23 11.4 13.8 45.3 2.70...2.74 9.08 9.53 12.7 9.95 10.1 9.94 11.2 9.84 6.24 2.74...2.80 13.3 11.7 14.5 12.3 12.5 12.4 12.4 6.64 10.5 2.80...2.86 1.77 2.11 1.57 1.78 1.68 2.21 1.59 1.3 1.45 2.86...2.90 2.31 3.87 7.24 10.7 10.9 10.6 3.13 2.14 2.56 2.90...2.95 4.59 4.45 6.02 4.77 4.82 5.01 4.57 6.25 5.47 2.95...2.97 0.888 1.08 0.719 0.862 0.808 0.969 0.999 0.887 0.612 2.97...3.02 9.4 8.99 12.5 8.86 8.78 8.83 9.53 9.33 11.2 3.02...3.06 17.4 13.9 11.8 15.1 15.4 14.8 12.9 18 14.6 3.06...3.11 4.86 4.67 4.7 5.23 5.15 5.33 4.59 4.22 3.79 3.11...3.17 11.1 9.1 11.2 10.2 10.2 10.1 10.3 9.91 11.6 3.17...3.20 4.2 4.45 4.2 4.49 4.43 4.44 4.16 4.01 4.74 3.20...3.22 2.5 2.54 2.55 2.79 2.69 2.74 2.78 2.12 1.72 3.22...3.28 43.8 49.7 57.8 95.4 96.9 91.6 45.3 53.6 63.8 3.28...3.33 8.22 7.17 6.47 7.8 8.19 7.88 7.17 7.04 8.39 3.33...3.37 2.29 2.41 2.6 3.66 3.68 3.69 2.55 2.32 6.78 3.37...3.39 1.25 1.29 1.96 1.59 1.56 1.58 1.45 2.11 1.51 3.39...3.44 31.1 32.6 32 40.4 41.1 38.8 28.9 43.4 42.1 3.44...3.49 17 16.8 16.9 14.8 15.1 14.4 16.1 22 13.6 3.49...3.51 3.72 3.17 3.99 3.78 3.85 3.68 3.33 3.58 3.35 3.51...3.53 3.99 3.44 4.58 4.39 4.44 4.26 3.73 4.66 3.66 3.53...3.57 23.7 23.3 23.1 20.8 21.2 20 23.8 26.3 29.9 3.57...3.60 12.8 13.4 10.1 11.9 12.1 11.5 14 12.6 10.9 3.60...3.62 8.8 7.89 7.51 8.43 8.56 8.12 8.08 7.42 5.45 3.62...3.66 19.3 17.9 17.7 18.7 19 18 19.2 18.2 16.9 3.66...3.72 54 53.2 51.4 46.8 47.6 44.9 53.4 57.7 59.3 3.72...3.77 36.2 33.9 34.3 32.9 33.6 31.6 34.7 39.2 24.8 3.77...3.79 19.5 18.2 17.6 16.9 17.3 16.2 18.7 18.8 21 3.79...3.85 64.3 65.8 54.7 50 51.1 48 64.4 79.8 54.6 3.85...3.91 37.1 36.5 34.1 33.1 33.9 31.7 36.6 39.7 37.7 3.91...3.97 24.6 21.8 18.4 21.6 22.3 20.8 22 26.1 19.4 3.97...4.00 11.7 11.3 13.2 10.8 11.1 10.3 12.1 10.9 20.1 4.00...4.04 18.5 16.5 18.7 15.9 16.3 15.2 17.1 17.1 25.6 4.04...4.08 16.6 15.3 14.7 13.6 14 13 16.5 18.1 11.2 4.08...4.14 16.4 14.7 16.9 15.5 16 14.8 15.7 14.2 20.4 4.14...4.18 5.38 4.76 5.72 5.02 5.25 4.74 5.17 4.9 4.39 4.18...4.23 10.7 11 8.29 7.6 7.88 7.17 10.7 14 6.33 4.23...4.25 2.27 2.02 1.99 1.93 2.04 1.81 2.19 2.21 1.46 4.25...4.30 6.41 6.18 5.74 5.54 5.77 5.11 6.54 6.05 4.28 4.30...4.36 31.8 23.3 29.4 31.5 32.8 30.2 25 23.4 19.8 4.36...4.42 4.12 3.76 3.48 3.36 3.64 3.03 4.13 3.82 2.66 4.42...4.48 4.74 4 3.98 3.86 4.16 3.44 4.44 4.04 2.83 4.48...4.54 3.09 2.11 2.77 2.22 2.43 1.83 2.26 2 1.71 4.54...4.59 2.42 1.98 2.25 2.2 2.39 1.82 2.31 2.01 1.68 4.59...4.61 0.801 0.645 0.816 0.642 0.722 0.477 0.739 0.648 0.47 4.61...4.67 3.29 2.89 3.54 2.97 3.17 2.49 3.25 3.51 2.65 4.67...4.70 0.366 0.145 0.293 0.302 0.394 0.0651 0.285 0.183 0.246 5.10...5.15 0.0315 0 0.211 0.44 0.147 0.0358 0 0 0.0357 5.15...5.17 0.00193 0 0.0312 0.142 0 0 0 0 0.0168 5.17...5.21 0.439 0.302 0.494 0.703 0.421 0.385 0.371 0.246 0.349 5.21...5.25 2.41 2.51 2.55 2.62 2.37 2.24 2.45 3.17 1.77 5.25...5.31 0.00361 0 0.0484 0.377 0 0.0418 0.0165 0 0.0139 5.31...5.34 0.0402 0.123 0.0139 0.308 0 0.0573 0.135 0.0322 0 5.34...5.37 0.0233 0.142 0 0.227 0.0253 0.0877 0.137 0.112 0 5.37...5.42 18.3 19.4 13 15.3 15.2 14.4 18.9 20.5 9.97 5.42...5.47 0.404 0.735 0.335 0.908 0.443 0.643 0.416 0.537 0.226 5.47...5.50 0.00526 0.241 0.000371 0.371 0.0577 0.214 0.00679 0.163 0.00779 6.15...6.18 0.00253 0.0917 0 0.0733 0.0737 0.114 0 0.099 0 6.18...6.22 0.0544 0.141 0.0356 0.109 0.125 0.173 0.0203 0.0605 0.0134 6.22...6.27 0 0.0379 0 0 0 0.0674 0.000252 0 0 6.27...6.32 0.136 0.0559 0.0932 0.0987 0.0843 0.0923 0.1 0.0403 0.109 6.32...6.35 0 0 0 0 0 0 0 0.00124 0 6.35...6.38 0.00162 0 0 0 0 0 0 0 0 6.38...6.43 0.102 0.0121 0.0105 0.0761 0.111 0.0252 0.0343 0.00438 0.00913 6.43...6.48 0.0846 0.0279 0.009 0.00835 0.02 0.00395 0.0319 0.00411 0.0023 6.48...6.50 0 0 0 0 0 0 0 0 0 6.50...6.56 0.00134 0 0 0.00582 0.0119 0 0.000232 0 0.093 6.56...6.58 0.00774 0 0 0.00333 0 0 0 0 0.0102 6.58...6.62 0.107 0.053 0.0794 0.13 0.0733 0.0158 0.0631 0.0253 0.0719 6.62...6.64 0.0119 0.0205 0.00286 0.0469 0.000656 0 0.00818 0.0174 0.00683 6.64...6.70 0.434 0.426 0.399 0.441 0.257 0.333 0.287 0.298 0.157 6.70...6.73 0.0104 0.1 0 0.0971 0 0.0229 0 0.0403 0.00585 6.73...6.76 0 0.041 0 0.0624 0 0.0144 0 0 0.0117 6.76...6.78 0.0865 0.15 0.0819 0.144 0.0818 0.0897 0.0982 0 0.0705 6.78...6.80 0.156 0.264 0.0725 0.189 0.128 0.136 0.241 0.116 0.114 6.80...6.86 1.59 1.82 1.53 1.72 1.55 1.51 1.73 1.6 2.28 6.86...6.91 1.94 1.92 1.8 2.13 1.99 1.96 1.83 1.34 2.76 6.91...6.97 0.758 0.769 0.382 0.932 0.724 0.768 0.628 0.0725 0.606 6.97...7.01 0.302 0.324 0.377 0.451 0.269 0.349 0.279 0.0273 0.566 7.01...7.06 0.743 0.744 0.0908 0.757 0.566 0.645 0.727 0 0.233 7.06...7.08 0.0745 0.128 0 0.137 0.0458 0.0847 0.116 0 0.0675 7.08...7.10 0.212 0.258 0.0275 0.228 0.137 0.177 0.246 0.122 0.0813 7.10...7.13 0.969 1 0.887 1.03 0.946 0.947 0.945 0.761 1.21 7.13...7.17 1.7 1.59 2.05 1.87 1.74 1.73 1.72 1.79 2.76 7.17...7.22 2.97 2.67 2.01 2.84 2.7 2.67 2.65 1.1 1.61 7.22...7.24 0.612 0.619 0.549 0.532 0.463 0.483 0.705 0.603 0.639 7.24...7.28 4.24 3.58 3.57 4.26 4.19 4.02 3.66 2.89 3.23 7.28...7.33 4.44 3.76 4.97 5.1 4.98 4.82 3.49 3.59 4.06 7.33...7.35 2.92 2.46 2.75 2.71 2.69 2.57 2.21 1.31 1.41 7.50...7.56 2.08 1.85 1.68 2.1 1.88 2 2.04 1.24 1.47 7.56...7.61 0.931 0.956 0.454 0.923 0.742 0.884 0.791 0.226 0.385 7.61...7.65 1.06 1 0.707 1.14 0.937 1.08 0.987 0.361 0.672 7.65...7.71 1.43 1.28 1.16 1.56 1.32 1.49 1.21 0.413 0.712 7.71...7.77 0.576 0.583 0.227 0.604 0.293 0.573 0.497 0 0.241 7.77...7.80 0.136 0.167 0 0.188 0.0229 0.167 0.125 0 0.048 7.80...7.85 1.27 1.02 0.909 1.3 1.01 1.23 1.04 0.357 0.687 7.85...7.88 0.45 0.425 0.19 0.444 0.259 0.409 0.405 0.00456 0.261 7.88...7.90 0.197 0.209 0.00117 0.227 0.106 0.222 0.172 0 0.0822 7.90...7.92 0.2 0.216 0.0561 0.231 0.109 0.213 0.248 0.021 0.134 7.92...7.96 0.742 0.744 0.55 0.784 0.556 0.75 0.861 0.262 0.567 7.96...8.02 2.09 1.81 1.25 1.91 1.58 1.84 1.7 0.622 1.02 8.02...8.07 1.14 1.12 0.268 1.16 0.863 1.11 0.904 0.0516 0.39 8.07...8.12 0.853 0.947 0.0466 0.81 0.442 0.782 0.859 0.0403 0.252 8.12...8.16 0.279 0.376 0 0.29 0.0523 0.279 0.311 0 0.0081 8.16...8.21 0.851 0.825 0.284 0.75 0.378 0.749 0.712 0.166 0.241 8.21...8.27 0.871 0.994 0.291 0.709 0.312 0.709 0.779 0 0.193 8.27...8.30 0.328 0.452 0.171 0.362 0.147 0.349 0.378 0.00111 0.0863 8.30...8.35 0.791 0.91 0.435 0.629 0.261 0.631 0.714 0.232 0.239 8.35...8.38 0.315 0.409 0.044 0.218 0 0.226 0.269 0 0.0578 8.38...8.44 0.418 0.639 0.278 0.356 0.0592 0.409 0.55 0.892 0.196 8.44...8.49 0.721 0.835 0.523 0.65 0.411 0.673 0.696 0.259 0.439 8.49...8.55 0.735 0.765 0.71 0.664 0.486 0.676 0.813 0.116 0.611 8.55...8.57 0.0334 0.0875 0.0084 0.0451 0 0.061 0.0129 0 0.00329 8.57...8.62 0.246 0.354 0 0.227 0.195 0.294 0 0 0 8.62...8.67 0.107 0.183 0.0638 0.126 0.1 0.146 0.0813 0.0165 0.0472 8.67...8.69 0 0.0426 0 0 0 0 0 0 0 8.69...8.72 0.0308 0.0866 0.0629 0.0125 0.0208 0.0381 0.0481 0.0272 0.0404 8.72...8.77 0 0.209 0.0996 0.00656 0.00522 0.106 0.0679 0.0171 0.00496 8.77...8.83 0.0146 0.154 0.00202 0.000443 0 0.0411 0.0127 0 0.00359 8.83...8.87 0 0.0875 0 0 0 0.0192 0 0 0 8.87...8.92 0.22 0.228 0.169 0.185 0.159 0.17 0.125 0.111 0.104 8.92...8.97 0.275 0.22 0.224 0.186 0.189 0.18 0.17 0.137 0.143 8.97...9.00 0.00501 0.0226 0.00379 0.000858 0.0024 0.00164 0 0 0.00595 NMR_BINNED_DATA_END #END