#METABOLOMICS WORKBENCH ioerger_20151113_9386291_mwtab.txt DATATRACK_ID:422 STUDY_ID:ST000263 ANALYSIS_ID:AN000420 PROJECT_ID:PR000187 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE FLUTE: Functionalizing Lists of Unknown TB Entities PR:PROJECT_TYPE NIH U19 PR:PROJECT_SUMMARY functional genomics of proteins of unknown function in M. tuberculosis PR:INSTITUTE Weill Cornell Medical College PR:DEPARTMENT Microbiology and Immunology PR:LAST_NAME Rhee PR:FIRST_NAME Kyu PR:ADDRESS #N/A PR:EMAIL kyr9001@med.cornell.edu PR:PHONE - #STUDY ST:STUDY_TITLE Activity-Based Metabolic Profiling of M. tuberculosis H37Rv Rv1016 ST:STUDY_TYPE timecourse ST:STUDY_SUMMARY These experiments involve incubating various proteins of unknown function in ST:STUDY_SUMMARY M. tuberculosis genome with whole-cell lysate and assaying changes in ST:STUDY_SUMMARY levels over time (e.g. 0, 15, 30min) to try to infer what reaction they might ST:INSTITUTE Weill Cornell Medical College ST:DEPARTMENT Microbiology and Immunology ST:LAST_NAME Rhee ST:FIRST_NAME Kyu ST:ADDRESS Department of Microbiology and Immunology, Weill Cornell Medical College, 1300 ST:ADDRESS Avenue, New York, NY ST:EMAIL kyr9001@med.cornell.edu ST:PHONE - ST:NUM_GROUPS 3 replicates X 3 timepoints ST:STUDY_COMMENTS The timepoints in the datafiles refer the amount of time (in minutes) that each ST:STUDY_COMMENTS was incubated with lysate.The units for 'mzmed' are mass/charge.The units for ST:STUDY_COMMENTS are seconds (retention time).The units for all the other data columns in the ST:STUDY_COMMENTS are arbitrary; they are integrated peak counts.In this study, Rv1713 was ST:STUDY_COMMENTS with lysate with and without 1mM GTP added as a co-factor. #SUBJECT SU:SUBJECT_TYPE Bacterial cells SU:SUBJECT_SPECIES Mycobacterium tuberculosis H37Rv SU:TAXONOMY_ID 83332 SU:GENOTYPE_STRAIN Mycobacterium tuberculosis H37Rv Rv1016 SU:SPECIES_GROUP Microorganism #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Rv1016 1016_a_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS Rv1016 1016_a_15 timepoint (min):15 SUBJECT_SAMPLE_FACTORS Rv1016 1016_a_30 timepoint (min):30 SUBJECT_SAMPLE_FACTORS Rv1016 1016_b_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS Rv1016 1016_b_15 timepoint (min):15 SUBJECT_SAMPLE_FACTORS Rv1016 1016_b_30 timepoint (min):30 SUBJECT_SAMPLE_FACTORS Rv1016 1016_c_0 timepoint (min):0 SUBJECT_SAMPLE_FACTORS Rv1016 1016_c_15 timepoint (min):15 SUBJECT_SAMPLE_FACTORS Rv1016 1016_c_30 timepoint (min):30 #COLLECTION CO:COLLECTION_SUMMARY protein expression CO:COLLECTION_PROTOCOL_ID Rv1016 from M. tuberculosis H37Rv was expressed in E. coli cells and purified... CO:COLLECTION_VIALS polypropylene microfuge tubes CO:STORAGE_VIALS Agilent polypropylene conical bottom vials #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 10 uM enzyme incubated at 25C in M. bovis whole-cell extract SP:PROCESSING_METHOD extract was lyophilized and resuspended in 20 mM Tris-HCL pH 8.0 SP:PROCESSING_STORAGE_CONDITIONS cell pellet frozen at -80C SP:EXTRACTION_METHOD 70% acetonitrile SP:EXTRACT_CLEANUP centrifugation followed by aspiration of supernatant and lyophilization SP:EXTRACT_STORAGE frozen at -80C #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Aqueous normal phase diamond hydride CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Microsolv Diamond hydride (150mm, 4um) CH:METHODS_FILENAME ANPpos/ANP_neg CH:FLOW_RATE 0.4 ml/min CH:SOLVENT_A H20 +0.2% formic acid CH:SOLVENT_B acetonitrile + 0.2% formic acid CH:ANALYTICAL_TIME 24 minutes CH:WASHING_BUFFER 50% methanol #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Rhee Lab AN:SOFTWARE_VERSION XCMS online AN:DETECTOR_TYPE Agilent 6220 ToF MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_VOLTAGE 3500 MS:DRY_GAS_FLOW 10 l/min MS:DRY_GAS_TEMP 250 MS:FRAGMENT_VOLTAGE 135V MS:MASS_ACCURACY 5 ppm MS:NEBULIZER 35 MS:OCTPOLE_VOLTAGE 400 MS:SCAN_RANGE_MOVERZ 50-1200 MS:SCANNING_CYCLE 1.4 MS:SKIMMER_VOLTAGE 65 MS:MS_COMMENTS NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS integrated peak counts MS_METABOLITE_DATA_START Samples 1016_a_0 1016_b_0 1016_c_0 1016_a_15 1016_b_15 1016_c_15 1016_a_30 1016_b_30 1016_c_30 Factors timepoint (min):0 timepoint (min):0 timepoint (min):0 timepoint (min):15 timepoint (min):15 timepoint (min):15 timepoint (min):30 timepoint (min):30 timepoint (min):30 1168.76791688317_7.60166666666667 349318.7377 283430.9507 243072.4076 80764.03967 89110.4052 82331.948 93007.59653 96473.68451 N 929.652544837337_1.10596666666667 56120.77045 54238.13349 48785.39105 18907.37267 21461.82962 33755.65518 55252.69768 50659.6852 47303.25801 738.467782288399_4.56791666666667 103072.2211 53256.43295 95101.46683 85881.71403 103806.7791 110243.3656 188065.3942 189853.4355 236364.0617 406.05777216988_0.973966666666667 17588.03268 17603.78286 18257.9637 21367.42579 20269.92917 20671.80744 19835.93192 19748.29727 18702.90402 415.197259499253_0.9546 157617.4886 213188.0756 248598.7035 89572.59196 72002.37862 81503.97179 77364.6163 68789.72929 80881.8095 416.201112275573_0.9546 40371.04018 53959.76415 63551.26641 23607.23598 18681.78681 22355.39687 21494.77762 18595.63915 22141.76241 694.11408284521_4.17136666666667 41213.59001 40601.87363 41691.68461 37377.0466 32979.48772 34861.81818 34543.01453 35734.65932 35647.06777 899.238734133904_7.16541666666667 18835.10454 11246.71269 35693.7526 40935.78993 45502.15057 42592.67045 6842.902683 6525.812862 N 123.010696759378_0.486841666666667 50359.08864 42700.34795 57543.31553 27348.567 30179.29318 20839.83025 29703.30045 26709.3455 20385.62804 1193.11453478157_7.98116666666667 93140.79259 109981.1382 134398.3973 137711.5076 130644.4875 121678.1027 58045.6603 50640.12625 N 881.86736028417_4.17123333333333 14988.41545 15680.4498 14497.91952 16180.36888 15406.57854 14661.00345 11184.63893 13465.27245 11529.40002 356.081690381712_2.16684166666667 23427.55823 22566.6471 24834.23774 31033.98576 30379.07776 35007.58482 29637.9182 36344.14645 32249.83958 191.040802210097_0.143416666666667 1534991.572 1561797.138 2033369.802 1524794.879 1527100.055 2156110.626 3026724.528 3119608.977 4445025.077 1097.35838058101_6.44835 23373.55847 26189.06543 20933.18389 43769.20204 32206.5785 47848.71102 26609.91158 23207.42617 25178.34842 420.304099443139_1.05925 36921.74414 36625.88864 36610.36467 37229.89467 37422.08805 37517.77166 36297.77587 35437.68194 34544.35257 691.926627707988_5.29236666666667 21572.4735 22037.51198 20932.92133 23597.42911 19951.64638 21418.15495 17221.79701 18292.13795 17916.53189 769.156940566068_5.51785 22581.49223 24572.92227 19886.47641 22318.31201 19420.10087 18713.20462 27823.92925 25892.79919 26921.91592 825.202146263587_4.18166666666667 46224.89512 48649.74405 44537.11604 39766.86647 34706.23036 35520.91407 40783.64592 32480.8505 34100.42815 947.626437976106_8.02705 45209.83711 60305.93739 77673.20218 103716.0329 82094.14618 84621.38493 45345.28145 31276.52221 N 717.778437914971_4.34674166666667 148917.0812 161231.7484 149282.1231 159827.3383 180310.6162 174184.0555 176425.1755 181636.5158 188848.1969 871.379112336447_0.826883333333333 12974.32119 12208.4256 13542.90166 8753.709955 6788.573299 9723.309973 13679.93397 11321.26269 10595.59929 859.809071933621_8.08125833333333 4620.654402 11424.07196 13281.42976 23079.89044 27723.49173 14308.43949 4403.570382 7161.374397 N 315.249760262979_0.954533333333333 14044.4067 15020.12287 18241.40221 13622.52815 5825.206599 9191.418336 7717.35118 6503.243798 5771.089133 417.211076479051_0.96345 8697.946361 11792.0526 10798.48655 6789.649691 4909.125381 9621.545792 4776.809968 4185.229946 5150.889629 161.083891139867_7.216225 387411.5512 33042.44017 379142.9916 537435.6842 381429.4574 419287.4058 38540.08226 29795.39069 N 839.042489205381_8.04576666666667 14339.62803 24666.7054 32748.63743 30082.34817 53355.26717 47132.83725 17164.0189 11974.5843 N 1101.01781954439_0.113591666666667 15724.20437 17720.22906 21094.08843 14559.97824 15988.688 20717.96199 33037.72752 32873.16073 22823.43619 940.613212793797_5.55391666666667 89073.61428 115196.0663 96842.80093 67381.15608 79115.3367 64283.40787 91270.34223 85751.96605 95395.24846 644.722949185654_2.56351666666667 148899.1878 175084.323 150389.2788 196688.8482 203739.4808 197926.9279 155780.3133 182038.9075 144414.5305 862.550487748423_1.97255 69161.79209 65087.96356 64039.48723 54764.67239 55673.98115 61059.58476 64601.32659 62476.05794 60391.28678 1004.66492725994_0.8986 25159.93544 25057.28431 26013.46025 21394.26438 20076.91569 24966.051 27948.91188 26459.23756 26752.82573 654.447447307604_0.928833333333333 15492.23312 13909.27992 15623.95528 11076.09589 12214.66124 6974.637204 16736.77116 14824.14848 14342.91111 931.664132099491_0.96345 2242.033826 1822.609389 3481.982179 3709.201337 4840.303281 4567.826426 4804.082603 4547.216192 3797.417298 602.892064208993_1.6399 31296.18056 27893.43204 30615.57171 42895.96875 40302.27973 50934.42042 41591.981 30978.79899 32317.4025 996.12500412049_2.8097 242502.4866 284828.8313 205386.6121 163920.5611 173646.2683 190688.461 172820.0154 177375.5275 184683.7028 843.038571280194_4.19385 43632.49197 44623.25759 43176.56888 36342.30473 31374.03038 37846.76124 41478.57441 35567.63809 40717.30461 788.507410650404_1.74841666666667 9581.844245 12211.72297 10390.41949 9211.99263 9064.375951 8329.517367 8384.897504 7944.623641 6542.649236 937.326939985969_6.90641666666667 24610.4398 25028.86051 15856.67952 7740.899187 14774.14501 7512.957909 14635.28373 12862.08974 13234.39052 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78576.6317 122557.7849 845.150135300759_0.96345 28729.62698 27085.05986 31818.79919 36815.49282 32569.07747 38852.2999 34213.99385 33992.20395 33798.88598 1064.7513042876_1.035625 11131.4386 8490.797096 9710.045751 10517.79573 11476.1594 8452.859798 6941.319372 6544.329306 7120.388787 1193.76894795202_7.93345 137878.571 130559.6819 123252.6478 124414.1133 196077.81 151212.1839 73530.68598 91784.10103 N 1063.35654373649_7.53295 36462.96906 54440.96335 61741.68426 44114.62763 82849.28879 65373.13523 30441.62856 20399.94599 N 838.051841879472_8.02705 19796.9755 27830.77946 46446.59508 41649.23681 78625.93759 56873.83902 25339.89608 16135.64797 N 585.896226937482_1.0671 7789.571987 8808.521872 8790.12093 8973.504254 7149.183394 8397.19962 5802.476632 6498.200388 7056.825849 815.278099171825_6.73866666666667 8465.64572 7915.209394 3197.45675 3423.922023 4619.898611 1288.412195 9050.426264 8217.844972 9484.988641 1076.3444916645_6.75921666666667 159378.445 130481.3414 181601.8944 140382.2013 117250.6785 62888.0834 87459.25157 71708.65963 36376.50023 710.121842330979_4.41705 50804.71637 61625.41851 60494.8283 34852.89205 25092.0396 35851.67139 36071.09958 53445.85789 61771.27454 448.334647585842_0.8588 6319.767302 6758.430197 5887.676784 9872.9974 7065.157029 8759.139764 9544.093575 10272.79559 8137.755958 906.635406605955_0.9771 26637.36745 31393.17101 26461.41966 33065.55344 30085.0357 28927.05304 9859.391389 16201.61671 25324.45645 1188.10986210033_7.87393333333333 73354.80054 89097.15234 114052.2457 91150.93103 159117.6194 168047.3027 76220.87367 36644.82358 N 185.07624089383_0.1424 N 38028.05397 46035.74834 N N N 45613.91621 35099.22077 44180.42616 1100.04654768361_6.96369166666667 78730.16697 69542.325 78997.96801 83566.61946 93692.79164 115141.7398 69438.45601 60969.20033 32496.50215 1199.47356587603_8.01965 111430.7393 125626.5522 172134.8027 180076.8605 177336.3108 254123.285 134600.8191 41843.19528 N 323.22598199342_0.897 15440.10204 14637.90854 17729.95683 25546.93321 22564.60752 30449.43172 23473.13897 23392.59833 34067.47577 387.273507466198_1.08563333333333 71339.43183 78980.81594 57960.06767 45383.55858 40104.28673 55016.57614 41459.86678 48877.24035 56851.15518 1105.03488069052_6.86528333333333 129611.9617 209832.7127 275609.1286 176043.3918 250950.695 289886.9609 106356.7957 102670.5732 28429.93991 1053.73346957851_0.932708333333333 34360.40474 35370.89895 36051.08072 34080.22588 33611.6726 32544.58061 34729.42325 35653.43351 34939.16015 846.153618134363_0.962483333333333 8597.632795 7927.325127 9823.260602 10494.38567 9938.537678 10782.50894 9970.404961 10347.34653 10863.7247 149.979343972668_0.121483333333333 40442.25134 29413.4359 20071.20953 N N N N 27537.33627 N 892.548265015492_6.6282 27831.47251 26415.19821 24953.18866 24896.60276 32294.45548 23504.92708 20548.14241 19388.88536 12502.04734 821.528402284226_8.01763333333333 28072.36437 31898.05527 37222.3249 38867.73614 47730.86096 38774.10261 23864.045 25736.04494 N 1060.34424560814_7.95726666666667 156566.0074 140020.5234 204218.6515 144613.3102 167225.1208 188309.061 116622.0004 83784.85462 N 804.764585759828_7.51013333333333 47835.93312 58117.11647 61196.77591 74811.60974 75156.00659 98998.21438 50507.31457 45788.395 N 961.068036549534_2.23081666666667 18412.25683 16615.60428 16896.36749 20198.87509 18126.65937 19399.45649 17534.49169 16561.04585 15393.42259 677.945078224914_2.01045 70606.78363 44809.97599 119370.7921 170313.5918 143637.9495 119763.4853 169002.7282 152775.4415 126264.2878 628.079117188028_2.80221666666667 30056.09004 31459.39244 26777.95041 25556.84957 25136.07616 24154.90917 26942.18644 23553.94802 26232.7431 182.067448988005_0.1424 49232.99163 47069.80747 30059.55644 N N N N 49550.0684 31039.05468 484.321630297802_0.8739 26579.05257 29242.25719 29236.69304 24539.32791 19319.63737 20694.88143 39314.4446 28064.43996 29233.85493 510.630546167995_2.2292 13563.1957 14546.17773 14363.12326 13181.99891 12370.35135 12298.0542 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5102.87828 8411.716365 6130.221585 5151.625692 5005.205502 4725.891559 3963.641609 3436.058434 684.95536950546_2.01045 551633.1876 221791.206 1380540.926 1423661.19 1506171.527 1650246.77 1466794.139 1584525.222 1545633.553 1158.80251372712_1.00096666666667 23132.03321 25512.17101 24977.9666 21312.35046 21234.26306 23163.72799 25971.24678 24763.50426 23488.85461 789.012296978626_1.73616666666667 11481.42947 14007.57861 9376.044733 45136.76608 41801.03221 68694.19824 9218.670317 43154.5935 50110.85646 170.964473711007_0.6032 27808.19792 20356.3157 34609.7278 25216.19102 23620.62738 32917.41041 84920.03673 83435.91262 33879.25393 843.770381017881_6.4635 14984.24049 19389.79918 17352.61898 14376.78426 15364.55573 17467.6382 14546.4429 10716.66113 8397.448957 953.621328473335_8.16625 13845.09107 13431.86788 17154.55099 20698.73416 26249.82538 16468.53817 6582.106526 14976.46277 N 820.532004723974_1.66021666666667 31598.58836 52253.19366 64461.42822 43719.98185 46589.11637 61399.56203 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147728.3734 127515.6259 N 870.227813032686_4.63368333333333 50513.43187 40948.8791 144034.982 41052.5449 39186.64989 46319.03269 52705.79956 40273.62266 52729.13304 850.258525143847_8.9553 201511.2409 251171.0033 194731.179 149112.0579 209085.3693 198352.2451 166145.0772 228995.2568 N 92.4893855940556_12.7378916666667 80756.10953 70805.12592 113022.6487 81334.93111 72244.38735 N 74725.59032 72204.5042 N 781.003001335226_7.78393333333333 66638.83327 40923.96928 166851.2717 35136.9823 135755.5865 126235.4872 44561.51984 76408.26619 N 881.995245816452_10.4182583333333 164191.3143 266081.8781 188469.4178 196736.9233 173958.6471 197739.6269 208146.0127 172540.9799 N 1063.36091519909_7.24543333333333 265390.8125 241670.9291 59460.98453 98201.15146 130640.5638 44763.00776 164315.6754 165609.9605 N 719.125920411123_4.64593333333333 98548.89288 98607.28709 83006.34993 240681.7795 73161.19396 220165.919 232600.5008 84047.83667 84092.97172 774.74721675406_7.193925 42843.46401 27787.38447 150069.2248 25565.39643 62273.48652 144359.6117 29401.75646 29177.50786 8891.679425 81.0169982947366_20.3825833333333 38725.29169 48908.56923 29835.69124 43527.53618 50602.5345 N 6909.922042 39469.06707 N 986.153077292032_8.03206666666667 128866.9876 67527.84408 148368.3785 74896.87544 116747.0494 228255.0625 81122.20863 121728.6211 N 891.844107015256_7.65923333333333 51994.96487 55577.49281 52656.75489 51470.97534 57592.80325 70525.23597 56898.42617 55875.41565 N 95.9891712271272_12.749675 27671.21325 30916.63486 39781.27579 33826.6632 24605.93957 N 28465.82418 25335.64056 N 877.240969447648_9.76226666666667 31537.94994 100048.8538 39281.98546 97385.4508 81461.14826 62040.13828 89735.82308 26146.02329 N 993.654125897581_7.41998333333333 404149.7017 311351.6859 512205.6332 503643.5798 386975.5591 487726.7294 445131.4379 399995.1965 N 846.32193784829_9.38223333333333 269874.527 308213.7051 320842.9722 212444.0708 261710.5568 250320.1025 278181.7264 284437.5605 N 1138.7550845251_7.5874 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570.142172939099_6.84801666666667 3423.265927 12627.69614 16638.58679 15921.85556 6058.009996 16150.92504 11327.36461 6292.490135 N 891.2290715925_6.61075 9134.664914 38758.26652 40176.64359 3359.355836 19905.7898 39432.9399 6281.637059 5651.531633 22116.31661 976.579450285829_8.93615 286897.1808 333337.0182 262714.2399 234598.2006 289049.9704 264357.1455 264918.7949 290897.5986 N 593.242993314819_2.21966666666667 10730.08619 6950.495584 4453.8119 5173.541233 6277.583596 5430.630656 5408.210684 4911.508976 5824.330126 578.323867818975_2.6497 79059.14183 68635.76767 63931.9703 74245.61735 75703.53895 70267.96749 73941.76444 82521.02582 74360.99753 111.967509363636_0.605041666666667 10305.17189 8167.965154 13447.36268 336158.0672 8315.166453 12681.56633 8346.369891 7776.882956 10715.42033 873.57239960215_7.643125 199834.0801 312991.714 84150.55571 111796.1086 92147.46652 103946.3496 127674.6811 213367.9042 N 1063.69130629236_7.26218333333333 263726.0558 235940.7808 55041.08894 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