{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000967","ANALYSIS_ID":"AN001581","VERSION":"1","CREATED_ON":"May 17, 2018, 1:31 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics of Mice Cohousing and Microbiota Transfer","PROJECT_TYPE":"Metabolomics","PROJECT_SUMMARY":"For this metabolomics study, we received 86 mice serum samples from Dr. Martin Blaser's laboratory at NYU School of medicine: (a) NOD mice received antibiotics and scarified at age of 15, 23, 42, and 70 days (PAT), (b) NOD mice received no antibiotics and scarified at age of 15, 23, 42, and 70 days (control), (c) C57 mice received microbial-transplant from NOD mice that received antibiotics (Restoration-PAT); (d) C57 mice received microbial-transplant from NOD mice that received no antibiotics (Restoration-control). In this collaboration, we are interested in the metabolic profile differences between PAT and control at different scarified age or restoration experiment.","INSTITUTE":"New York University","DEPARTMENT":"Langone Medical Center","LAST_NAME":"Blaser","FIRST_NAME":"Martin","ADDRESS":"550 First Avenue, BCD 689, New York, NY 10016","EMAIL":"Martin.Blaser@nyumc.org","PHONE":"646-501-4386"},

"STUDY":{"STUDY_TITLE":"Metabolomics Involved in Early-Life Single Pulse Antibiotic Exposures - Serum (part II)","STUDY_TYPE":"Timecourse treatment Vs control","STUDY_SUMMARY":"The mice serum samples were extracted and analyzed using broad spectrum GCMS for the identification of compounds distinguishing the groups.","INSTITUTE":"University of North Carolina","DEPARTMENT":"NIH Eastern Regional Comprehensive Metabolomics Resource Core (UNC ERCMRC)","LABORATORY":"UNC ERCMRC GCMS Core","LAST_NAME":"Sumner","FIRST_NAME":"Susan","ADDRESS":"500 Laureate Way, Kannapolis, NC 28081","EMAIL":"susan_sumner@unc.edu","PHONE":"704-250-5066","NUM_GROUPS":"10","TOTAL_SUBJECTS":"86","NUM_MALES":"30","NUM_FEMALES":"56","STUDY_COMMENTS":"groups include FRDA samples, Control samples, FRDA pools, Control pools, and Total pools"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"BS_50",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_51",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_52",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_54",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_55",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_56",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_57",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_58",
"Factors":{"Group":"Control15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_43",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_44",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_45",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_47",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_48",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_68",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_69",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_70",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_71",
"Factors":{"Group":"Control23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_7",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_8",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_9",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_10",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_17",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_18",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_19",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_20",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_21",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_22",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_23",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_24",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_72",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_73",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_77",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_78",
"Factors":{"Group":"Control42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_66",
"Factors":{"Group":"Control70"}
},
{
"Subject ID":"-",
"Sample ID":"BS_67",
"Factors":{"Group":"Control70"}
},
{
"Subject ID":"-",
"Sample ID":"BS_28",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_29",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_30",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_31",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_32",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_33",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_35",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_36",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_42",
"Factors":{"Group":"PAT15"}
},
{
"Subject ID":"-",
"Sample ID":"BS_25",
"Factors":{"Group":"PAT23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_26",
"Factors":{"Group":"PAT23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_27",
"Factors":{"Group":"PAT23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_37",
"Factors":{"Group":"PAT23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_39",
"Factors":{"Group":"PAT23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_40",
"Factors":{"Group":"PAT23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_65",
"Factors":{"Group":"PAT23"}
},
{
"Subject ID":"-",
"Sample ID":"BS_1",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_2",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_3",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_4",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_5",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_6",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_11",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_12",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_13",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_14",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_15",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_16",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_63",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_64",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_74",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_75",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_76",
"Factors":{"Group":"PAT42"}
},
{
"Subject ID":"-",
"Sample ID":"BS_60",
"Factors":{"Group":"PAT70"}
},
{
"Subject ID":"-",
"Sample ID":"BS_61",
"Factors":{"Group":"PAT70"}
},
{
"Subject ID":"-",
"Sample ID":"BS_62",
"Factors":{"Group":"PAT70"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_10",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_11",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_12",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_14",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_15",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_16",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_17",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_2",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_3",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_4",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_5",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_6",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_8",
"Factors":{"Group":"Total Pool"}
},
{
"Subject ID":"-",
"Sample ID":"BSP_9",
"Factors":{"Group":"Total Pool"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Serum was collected via standard operating procedures.","SAMPLE_TYPE":"Blood (serum)","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"PAT15= NOD mice received antibiotics and sacrifced at age of day at 15; Control-15=NOD mice received no antibiotics and sacrifced at age of day at 15; PAT23= NOD mice received antibiotics and sacrifced at age of day at 23; Control-23=NOD mice received no antibiotics and sacrifced at age of day at 23; PAT42= NOD mice received antibiotics and sacrifced at age of day at 42; Control-42=NOD mice received no antibiotics and sacrifced at age of day at 42; PAT70= NOD mice received antibiotics and sacrifced at age of day at 70; Control-70=NOD mice received no antibiotics and sacrifced at age of day at 70; Restoration-PAT= C57 mice received poo from NOD mice given antibiotics Restoration-Control= C57 mice received poo from NOD mice given no antibiotics","TREATMENT":"treated with antibiotics at 5 to 10 days; vehicle; treated with antibiotics at 5 to 10 days; vehicle; treated with antibiotics at 5 to 10 days; vehicle; treated with antibiotics at 5 to 10 days; vehicle; Treated with poo from NOD mice given antibiotics; Treated with poo from NOD mice given vehicle"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Extraction, Solvent Removal, Resuspension, Solvent Removal, Two-step Derivatization and Addition of FAME Markers","PROCESSING_METHOD":"Aliquots of 30 µL serum were mixed with 1000 µL of degassed 3:3:2 Acetonitrile:Isopropanol:Water solution in a 2 mL snap cap tube. Samples were vortexed, shaken for 5 minutes then centrifuged at 4⁰C for 2 minutes at 14000rcf. The supernatant was recovered and split into two fractions. Fraction 1 (450 µL) was archived and fraction 2 (450 µL) was subjected to complete sample processing. Processing continued as follows. Samples were completely dried by vacuum centrifuge and reconstituted with 450 µL 1:1 acetonitrile:water solution. Samples were centrifuged for 2 minutes at 14000rcf and transferred to new snap cap tubes followed by complete evaporation at room temperature by vacuum centrifuge.","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"(step 1) 3:3:2 Acetonitrile:Isopropanol:H2O, (step 2) 1:1 Acetonitrile:H2O","EXTRACT_STORAGE":"-80℃","SAMPLE_RESUSPENSION":"Samples resuspended in 200 µL of 1:1 ACN:H2O. Evaporated to dryness w/speed vac.","SAMPLE_DERIVATIZATION":"Formation of methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each sample. Placed onto Thermomixer for 90 min at 30⁰C. Then FAME retention index markers and MSTFA added to each sample for derivatization step. Samples returned to Thermomixer for 45 min at 70⁰C.","SAMPLE_SPIKING":"Fatty acid methyl esters (FAME)"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"GCMS analysis is based on the Oliver Fiehn method","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Leco Pegasus 4D GC","COLUMN_NAME":"Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)","FLOW_GRADIENT":"constant flow","FLOW_RATE":"1 mL/min","COLUMN_TEMPERATURE":"250⁰C","RETENTION_INDEX":"FAME retention index markers C8-C30","SAMPLE_INJECTION":"1.0 µL","ANALYTICAL_TIME":"20 min","OVEN_TEMPERATURE":"Initial Oven Temp100⁰C, hold 60 sec. Ramp rate 20⁰C/min to 330⁰C, hold 5 min.","TRANSFERLINE_TEMPERATURE":"280⁰C","RANDOMIZATION_ORDER":"Yes"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Leco Pegasus 4D GCxGC TOF","INSTRUMENT_TYPE":"GC x GC-TOF","MS_TYPE":"EI","ION_MODE":"POSITIVE","COLLISION_GAS":"Medium","HELIUM_FLOW":"1 ml/min","ION_SOURCE_TEMPERATURE":"250⁰C","IONIZATION_ENERGY":"70eV","SOURCE_TEMPERATURE":"250⁰C","DATAFORMAT":"netcdf","PROBE_TIP":"1200","SCAN_RANGE_MOVERZ":"50-750","SCANNING":"20 spectra/sec","MS_RESULTS_FILE":"ST000967_AN001581_Results.txt UNITS:m/z"},

"MS_METABOLITE_DATA":{
"Units":"m/z",

"Data":[{"Metabolite":"_1_5_anhydroglucitol","BS_1":"711.7864912","BS_2":"642.7698313","BS_3":"603.558425","BS_4":"673.4775271","BS_5":"508.7024274","BS_6":"721.7167511","BS_7":"638.4044972","BS_8":"993.6375652","BS_9":"837.4760299","BS_10":"1851.678991","BS_11":"1256.233074","BS_12":"494.5892713","BS_13":"956.2806305","BS_14":"1023.256288","BS_15":"494.0064791","BS_16":"799.1382491","BS_17":"650.5693567","BS_18":"944.8120463","BS_19":"1292.085233","BS_20":"689.537254","BS_21":"1152.691396","BS_22":"1064.274947","BS_23":"1073.040336","BS_24":"774.3740547","BS_25":"1346.010124","BS_26":"775.9825354","BS_27":"1066.53628","BS_28":"989.5897874","BS_29":"613.3244621","BS_30":"549.4599348","BS_31":"654.1566379","BS_32":"479.2151289","BS_33":"686.8199256","BS_35":"915.7256961","BS_36":"1019.051416","BS_37":"1415.880934","BS_39":"1108.117321","BS_40":"1263.212523","BS_42":"732.5374467","BS_43":"931.5702992","BS_44":"1037.72008","BS_45":"1334.131356","BS_47":"819.7068972","BS_48":"601.4727074","BS_50":"1025.428384","BS_51":"648.3486276","BS_52":"641.8040314","BS_54":"810.979973","BS_55":"627.2384634","BS_56":"874.6720074","BS_57":"1035.537619","BS_58":"733.7922294","BS_60":"857.8063026","BS_61":"1307.440734","BS_62":"1002.848282","BS_63":"627.189853","BS_64":"910.8877335","BS_65":"1040.094366","BS_66":"1262.52728","BS_67":"1347.610065","BS_68":"1514.480417","BS_69":"799.8343386","BS_70":"956.5780403","BS_71":"1272.146678","BS_72":"1130.361491","BS_73":"739.3612059","BSP_10":"800.8121515","BSP_11":"730.126605","BSP_12":"723.7656719","BSP_14":"1096.072472","BSP_15":"949.6207025","BSP_16":"1073.018431","BSP_17":"936.1959494","BSP_2":"628.3721663","BSP_3":"602.1112386","BSP_4":"636.8211178","BSP_5":"575.7885451","BSP_6":"753.7670235","BSP_8":"858.4853342","BSP_9":"875.9623787","BS_74":"1108.807939","BS_75":"1005.827284","BS_76":"1754.114056","BS_77":"2514.279843","BS_78":"1421.801137"},{"Metabolite":"_1_monopalmitin","BS_1":"851.094266","BS_2":"742.2679154","BS_3":"712.0869121","BS_4":"808.7916112","BS_5":"617.4893378","BS_6":"761.4302654","BS_7":"700.8957049","BS_8":"988.9059577","BS_9":"754.7430763","BS_10":"1034.910998","BS_11":"1101.789491","BS_12":"408.1335089","BS_13":"714.6939449","BS_14":"712.8847122","BS_15":"619.6301199","BS_16":"698.9096303","BS_17":"775.7623475","BS_18":"1001.871284","BS_19":"1060.566615","BS_20":"717.5892945","BS_21":"1416.442817","BS_22":"771.6367583","BS_23":"1000.633853","BS_24":"617.2546812","BS_25":"816.8577783","BS_26":"611.4509001","BS_27":"1019.011866","BS_28":"761.3723192","BS_29":"743.0661753","BS_30":"581.2844464","BS_31":"761.361849","BS_32":"610.0182658","BS_33":"766.4939879","BS_35":"757.771524","BS_36":"819.935129","BS_37":"899.8017878","BS_39":"787.2106743","BS_40":"906.6606009","BS_42":"574.7239132","BS_43":"736.5161061","BS_44":"766.022791","BS_45":"1002.572084","BS_47":"543.9490897","BS_48":"544.8985419","BS_50":"1244.451922","BS_51":"596.6559667","BS_52":"694.2390013","BS_54":"640.8983772","BS_55":"531.0422671","BS_56":"843.7835041","BS_57":"1017.514022","BS_58":"753.8117446","BS_60":"823.9455275","BS_61":"854.2566502","BS_62":"710.6722921","BS_63":"447.3907462","BS_64":"760.4788022","BS_65":"587.3723532","BS_66":"848.5357766","BS_67":"973.8204121","BS_68":"1032.456768","BS_69":"645.2252129","BS_70":"716.8734728","BS_71":"734.9163902","BS_72":"726.6609582","BS_73":"451.1356511","BSP_10":"807.9972524","BSP_11":"706.6763582","BSP_12":"691.9669891","BSP_14":"879.2581365","BSP_15":"650.9930119","BSP_16":"874.0880474","BSP_17":"866.043889","BSP_2":"619.6929928","BSP_3":"590.9283319","BSP_4":"654.2682717","BSP_5":"687.3475757","BSP_6":"702.0061978","BSP_8":"843.726274","BSP_9":"845.7567794","BS_74":"614.3833464","BS_75":"680.1060132","BS_76":"861.6430207","BS_77":"1393.498695","BS_78":"917.7703484"},{"Metabolite":"_1_monostearin","BS_1":"7525.392134","BS_2":"3180.886601","BS_3":"6345.065485","BS_4":"9042.846934","BS_5":"3691.95577","BS_6":"9083.702685","BS_7":"5670.366975","BS_8":"4569.944199","BS_9":"3642.591455","BS_10":"10961.26321","BS_11":"3153.682811","BS_12":"11127.09028","BS_13":"11044.07339","BS_14":"4952.36645","BS_15":"2298.573102","BS_16":"7710.876894","BS_17":"4394.780538","BS_18":"3566.572846","BS_19":"4000.180604","BS_20":"2335.558599","BS_21":"2744.968494","BS_22":"5908.896418","BS_23":"4771.70592","BS_24":"4753.983327","BS_25":"29236.51327","BS_26":"13066.84576","BS_27":"36505.3817","BS_28":"27984.31728","BS_29":"13765.00603","BS_30":"6491.550884","BS_31":"6420.704454","BS_32":"4339.691347","BS_33":"2585.71841","BS_35":"10753.81961","BS_36":"11760.73157","BS_37":"29949.27409","BS_39":"10700.04279","BS_40":"18510.13834","BS_42":"6001.625126","BS_43":"20853.74474","BS_44":"29468.70595","BS_45":"10088.87499","BS_47":"18975.16376","BS_48":"24904.54319","BS_50":"4748.828535","BS_51":"4760.981679","BS_52":"2770.663809","BS_54":"8244.318811","BS_55":"3318.768771","BS_56":"4441.917447","BS_57":"5183.422878","BS_58":"5630.873634","BS_60":"17389.7654","BS_61":"17506.677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