{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000343","ANALYSIS_ID":"AN000556","VERSION":"1","CREATED_ON":"February 12, 2016, 11:57 am"},

"PROJECT":{"PROJECT_TITLE":"Modification of metabolites by gut microbiota in response to diet","PROJECT_SUMMARY":"This experiment is looking at effects of diets on rats. Specifically how those diets might alter metabolites that could be modified by gut microbiota and in particular indoles and bile salts.","INSTITUTE":"University of California, Davis","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258"},

"STUDY":{"STUDY_TITLE":"Modification of metabolites by gut microbiota in response to diet","STUDY_SUMMARY":"This experiment is looking at effects of diets on rats. Specifically how those diets might alter metabolites that could be modified by gut microbiota and in particular indoles and bile salts.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","NUM_GROUPS":"4","TOTAL_SUBJECTS":"68"},

"SUBJECT":{"SUBJECT_TYPE":"Rat","SUBJECT_SPECIES":"Rattus norvegicus","TAXONOMY_ID":"10116"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"AC 10-37_001",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 11-41_002",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 12-45_003",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 2-5_004",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 3-9_005",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 4-13_006",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 7-25_007",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 8-29_008",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"AC 9-33_009",
"Factors":{"Treatment":"Control Diet"}
},
{
"Subject ID":"-",
"Sample ID":"HM 10-38_010",
"Factors":{"Treatment":"Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"HM 11-42_011",
"Factors":{"Treatment":"Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"HM 12-46_012",
"Factors":{"Treatment":"Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"HM 2-6_013",
"Factors":{"Treatment":"Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"HM 7-26_014",
"Factors":{"Treatment":"Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"HM 8-30_015",
"Factors":{"Treatment":"Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"HM 9-34_016",
"Factors":{"Treatment":"Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 10-40_017",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 11-44_018",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 12-48_019",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 1-4_020",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 2-8_021",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 4-16_022",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 7-28_023",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 8-32_024",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WR 9-36_025",
"Factors":{"Treatment":"Whole Grain + Resistant Starch"}
},
{
"Subject ID":"-",
"Sample ID":"WW 10-39_026",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 11-43_027",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 12-47_028",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 1-3_029",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 2-7_030",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 4-15_031",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 7-27_032",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 8-31_033",
"Factors":{"Treatment":"Whole Grain"}
},
{
"Subject ID":"-",
"Sample ID":"WW 9-35_034",
"Factors":{"Treatment":"Whole Grain"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Blood collected by heart puncture, anti coagulant and peptidase inhibitor added centrifuged and plasma collected and frozen 70C.","COLLECTION_PROTOCOL_FILENAME":"StudyDesign-RoyMartin-41415-1.pdf","SAMPLE_TYPE":"Serum"},

"TREATMENT":{"TREATMENT_SUMMARY":"4 groups: CON = Control Group: Amioca® Starch (100% amylopectin) No RS RS=Test Group: Himaize® High Amylose Starch WG=Control Group: Whole Grain Waxy Flour WG+RS=Test Group: Whole Grain Himaize® Flour (high amylose)","TREATMENT_PROTOCOL_FILENAME":"StudyDesign-RoyMartin-41415-1.pdf"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. Gently rotate or aspirate the blood samples for about 10s to obtain a homogenised sample. 3. Aliquot 30μl of plasma sample to a 1.0 mL extraction solution. The extraction solution has to be prechilled using the ThermoElectron Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If you are using more than one sample, keep the rest of the sample on ice (chilled at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450μL portions of the supernatant. One for analysis and one for a backup sample. Store the backup aliquot in -20°C freezer. 7. Evaporate one 450μL aliquots of the sample in the Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried aliquot is then re-suspended with 450 μL 50% acetonitrile (degassed as given above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. Submit to derivatization."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"UPLC","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 6550","COLUMN_NAME":"Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) 1.7um Pre-Column","FLOW_GRADIENT":"15% B to 99% B","FLOW_RATE":"0.6 mL/min","COLUMN_TEMPERATURE":"65 C","METHODS_FILENAME":"Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf","SOLVENT_A":"60:40 Acetonitrile:Water +10mM Ammonium Acetate +10mM Acetic Acid","SOLVENT_B":"9:1 Isopropanol:Acetonitrile +10mM Ammonium Acetate +10mM Acetic Acid","COLUMN_PRESSURE":"450-850 bar","SAMPLE_INJECTION":"5.0 uL","ANALYTICAL_TIME":"13 min","CAPILLARY_VOLTAGE":"3500","TIME_PROGRAM":"15 min","WEAK_WASH_SOLVENT_NAME":"Isopropanol","WEAK_WASH_VOLUME":"5 seconds","STRONG_WASH_SOLVENT_NAME":"Same","TARGET_SAMPLE_TEMPERATURE":"Autosampler temp 4 C","RANDOMIZATION_ORDER":"Excel"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","DETECTOR_TYPE":"TOF MCP","SOFTWARE_VERSION":"MassHunter","DATA_FORMAT":".d"},

"MS":{"INSTRUMENT_NAME":"Agilent 6550 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Lipidomics runs are performed in negative and positve mode (two filenames)","CAPILLARY_VOLTAGE":"3500","COLLISION_GAS":"Nitrogen","DRY_GAS_FLOW":"13 l/min","DRY_GAS_TEMP":"200","FRAGMENT_VOLTAGE":"175","FRAGMENTATION_METHOD":"Auto MS/MS","ION_SOURCE_TEMPERATURE":"325","ION_SPRAY_VOLTAGE":"1000","IONIZATION":"Neg","PRECURSOR_TYPE":"Intact Molecule","REAGENT_GAS":"Nitrogen","SOURCE_TEMPERATURE":"325 C","DATAFORMAT":".d","DESOLVATION_GAS_FLOW":"11 l/min","DESOLVATION_TEMPERATURE":"350 C","NEBULIZER":"35 psig","OCTPOLE_VOLTAGE":"750","SCAN_RANGE_MOVERZ":"60-1700 Da","SCANNING_CYCLE":"2 Hz","SCANNING_RANGE":"60-1700 Da","SKIMMER_VOLTAGE":"65"},

"MS_METABOLITE_DATA":{
"Units":"Peak height",

"Data":[{"Metabolite":"Ceramide (d34:1) [M+HAc-H]-_Ceramide (d34:1) [M+Cl]-","AC 10-37_001":"12943","AC 11-41_002":"11878","AC 12-45_003":"13901","AC 2-5_004":"12029","AC 3-9_005":"15296","AC 4-13_006":"15042","AC 7-25_007":"15695","AC 8-29_008":"16944","AC 9-33_009":"17808","HM 10-38_010":"8671","HM 11-42_011":"9282","HM 12-46_012":"8352","HM 2-6_013":"8637","HM 7-26_014":"8737","HM 8-30_015":"11089","HM 9-34_016":"12883","WR 10-40_017":"13340","WR 11-44_018":"7612","WR 12-48_019":"12135","WR 1-4_020":"8131","WR 2-8_021":"8275","WR 4-16_022":"10326","WR 7-28_023":"9404","WR 8-32_024":"10992","WR 9-36_025":"10572","WW 10-39_026":"11556","WW 11-43_027":"12140","WW 12-47_028":"14133","WW 1-3_029":"14667","WW 2-7_030":"12541","WW 4-15_031":"14191","WW 7-27_032":"16565","WW 8-31_033":"14459","WW 9-35_034":"13309"},{"Metabolite":"Ceramide (d40:1) [M+Cl]-","AC 10-37_001":"5375","AC 11-41_002":"4048","AC 12-45_003":"5524","AC 2-5_004":"5147","AC 3-9_005":"5358","AC 4-13_006":"5546","AC 7-25_007":"6353","AC 8-29_008":"7427","AC 9-33_009":"7989","HM 10-38_010":"4783","HM 11-42_011":"3536","HM 12-46_012":"3763","HM 2-6_013":"3276","HM 7-26_014":"4152","HM 8-30_015":"5745","HM 9-34_016":"6054","WR 10-40_017":"6390","WR 11-44_018":"2461","WR 12-48_019":"5168","WR 1-4_020":"4569","WR 2-8_021":"4362","WR 4-16_022":"4372","WR 7-28_023":"4316","WR 8-32_024":"5697","WR 9-36_025":"4100","WW 10-39_026":"4626","WW 11-43_027":"5207","WW 12-47_028":"5618","WW 1-3_029":"7034","WW 2-7_030":"6224","WW 4-15_031":"5018","WW 7-27_032":"7788","WW 8-31_033":"6689","WW 9-35_034":"5684"},{"Metabolite":"Ceramide (d41:1) [M+Cl]-","AC 10-37_001":"3756","AC 11-41_002":"3333","AC 12-45_003":"4087","AC 2-5_004":"3895","AC 3-9_005":"3646","AC 4-13_006":"4020","AC 7-25_007":"4475","AC 8-29_008":"5157","AC 9-33_009":"4886","HM 10-38_010":"4523","HM 11-42_011":"3671","HM 12-46_012":"4044","HM 2-6_013":"3059","HM 7-26_014":"4232","HM 8-30_015":"6114","HM 9-34_016":"4627","WR 10-40_017":"5612","WR 11-44_018":"2621","WR 12-48_019":"4805","WR 1-4_020":"4131","WR 2-8_021":"4126","WR 4-16_022":"3732","WR 7-28_023":"4399","WR 8-32_024":"5624","WR 9-36_025":"3938","WW 10-39_026":"3557","WW 11-43_027":"4605","WW 12-47_028":"4418","WW 1-3_029":"5183","WW 2-7_030":"4912","WW 4-15_031":"3715","WW 7-27_032":"6199","WW 8-31_033":"5122","WW 9-35_034":"4954"},{"Metabolite":"Ceramide (d42:1) [M+HAc-H]-_Ceramide (d42:1) [M+Cl]-","AC 10-37_001":"37828","AC 11-41_002":"29830","AC 12-45_003":"39265","AC 2-5_004":"38352","AC 3-9_005":"37073","AC 4-13_006":"35387","AC 7-25_007":"45281","AC 8-29_008":"49798","AC 9-33_009":"45399","HM 10-38_010":"32634","HM 11-42_011":"27792","HM 12-46_012":"26998","HM 2-6_013":"24209","HM 7-26_014":"33952","HM 8-30_015":"43671","HM 9-34_016":"37832","WR 10-40_017":"46001","WR 11-44_018":"20524","WR 12-48_019":"39315","WR 1-4_020":"31772","WR 2-8_021":"32394","WR 4-16_022":"30663","WR 7-28_023":"41232","WR 8-32_024":"40560","WR 9-36_025":"30769","WW 10-39_026":"33191","WW 11-43_027":"36570","WW 12-47_028":"38752","WW 1-3_029":"46604","WW 2-7_030":"47696","WW 4-15_031":"34090","WW 7-27_032":"51472","WW 8-31_033":"46741","WW 9-35_034":"40375"},{"Metabolite":"Ceramide (d42:2) [M+Cl]- A_Ceramide (d42:2) [M+HAc-H]- A","AC 10-37_001":"18211","AC 11-41_002":"13690","AC 12-45_003":"18234","AC 2-5_004":"17243","AC 3-9_005":"18750","AC 4-13_006":"18926","AC 7-25_007":"20499","AC 8-29_008":"24726","AC 9-33_009":"24718","HM 10-38_010":"12522","HM 11-42_011":"10607","HM 12-46_012":"10012","HM 2-6_013":"9573","HM 7-26_014":"13004","HM 8-30_015":"15465","HM 9-34_016":"17285","WR 10-40_017":"20667","WR 11-44_018":"8020","WR 12-48_019":"17132","WR 1-4_020":"15201","WR 2-8_021":"13389","WR 4-16_022":"13414","WR 7-28_023":"15325","WR 8-32_024":"17402","WR 9-36_025":"14079","WW 10-39_026":"14729","WW 11-43_027":"17569","WW 12-47_028":"18937","WW 1-3_029":"22942","WW 2-7_030":"21578","WW 4-15_031":"17119","WW 7-27_032":"25436","WW 8-31_033":"20041","WW 9-35_034":"15315"},{"Metabolite":"Ceramide (d43:1) [M+Cl]-","AC 10-37_001":"4318","AC 11-41_002":"3375","AC 12-45_003":"4912","AC 2-5_004":"4607","AC 3-9_005":"3270","AC 4-13_006":"3325","AC 7-25_007":"4350","AC 8-29_008":"5539","AC 9-33_009":"4361","HM 10-38_010":"3704","HM 11-42_011":"2734","HM 12-46_012":"2639","HM 2-6_013":"2832","HM 7-26_014":"4034","HM 8-30_015":"4282","HM 9-34_016":"3630","WR 10-40_017":"4515","WR 11-44_018":"2118","WR 12-48_019":"4035","WR 1-4_020":"2978","WR 2-8_021":"3278","WR 4-16_022":"3534","WR 7-28_023":"4762","WR 8-32_024":"4002","WR 9-36_025":"3012","WW 10-39_026":"3489","WW 11-43_027":"3464","WW 12-47_028":"4030","WW 1-3_029":"4379","WW 2-7_030":"4912","WW 4-15_031":"3097","WW 7-27_032":"4993","WW 8-31_033":"4309","WW 9-35_034":"3954"},{"Metabolite":"FA (12:0) [M-H]- (lauric acid)","AC 10-37_001":"3446","AC 11-41_002":"","AC 12-45_003":"","AC 2-5_004":"2285","AC 3-9_005":"","AC 4-13_006":"2175","AC 7-25_007":"","AC 8-29_008":"2887","AC 9-33_009":"3059","HM 10-38_010":"","HM 11-42_011":"","HM 12-46_012":"2864","HM 2-6_013":"2531","HM 7-26_014":"","HM 8-30_015":"2663","HM 9-34_016":"","WR 10-40_017":"4510","WR 11-44_018":"","WR 12-48_019":"4039","WR 1-4_020":"3696","WR 2-8_021":"4106","WR 4-16_022":"3145","WR 7-28_023":"","WR 8-32_024":"2200","WR 9-36_025":"","WW 10-39_026":"2399","WW 11-43_027":"","WW 12-47_028":"3182","WW 1-3_029":"3159","WW 2-7_030":"2745","WW 4-15_031":"2318","WW 7-27_032":"2673","WW 8-31_033":"4328","WW 9-35_034":""},{"Metabolite":"FA (14:0) [M-H]- (myristic acid)","AC 10-37_001":"25631","AC 11-41_002":"16081","AC 12-45_003":"24168","AC 2-5_004":"24162","AC 3-9_005":"23164","AC 4-13_006":"28871","AC 7-25_007":"13534","AC 8-29_008":"33608","AC 9-33_009":"17330","HM 10-38_010":"29881","HM 11-42_011":"15120","HM 12-46_012":"28883","HM 2-6_013":"21885","HM 7-26_014":"18488","HM 8-30_015":"25150","HM 9-34_016":"18406","WR 10-40_017":"36193","WR 11-44_018":"15309","WR 12-48_019":"37577","WR 1-4_020":"14845","WR 2-8_021":"27267","WR 4-16_022":"26827","WR 7-28_023":"18472","WR 8-32_024":"29255","WR 9-36_025":"15563","WW 10-39_026":"34565","WW 11-43_027":"14850","WW 12-47_028":"30099","WW 1-3_029":"18667","WW 2-7_030":"29562","WW 4-15_031":"29953","WW 7-27_032":"21644","WW 8-31_033":"27903","WW 9-35_034":"12837"},{"Metabolite":"FA (14:1) [M-H]- (physeteric acid)","AC 10-37_001":"2635","AC 11-41_002":"","AC 12-45_003":"3337","AC 2-5_004":"2800","AC 3-9_005":"2041","AC 4-13_006":"4232","AC 7-25_007":"","AC 8-29_008":"4993","AC 9-33_009":"","HM 10-38_010":"3011","HM 11-42_011":"","HM 12-46_012":"3121","HM 2-6_013":"","HM 7-26_014":"","HM 8-30_015":"2556","HM 9-34_016":"","WR 10-40_017":"3781","WR 11-44_018":"","WR 12-48_019":"3925","WR 1-4_020":"","WR 2-8_021":"2674","WR 4-16_022":"2330","WR 7-28_023":"","WR 8-32_024":"3083","WR 9-36_025":"","WW 10-39_026":"4053","WW 11-43_027":"","WW 12-47_028":"3775","WW 1-3_029":"","WW 2-7_030":"3748","WW 4-15_031":"3479","WW 7-27_032":"","WW 8-31_033":"2345","WW 9-35_034":""},{"Metabolite":"FA (15:0) [M-H]- (pentadecylic acid)","AC 10-37_001":"4707","AC 11-41_002":"3036","AC 12-45_003":"3096","AC 2-5_004":"3531","AC 3-9_005":"3356","AC 4-13_006":"3420","AC 7-25_007":"2637","AC 8-29_008":"3907","AC 9-33_009":"2823","HM 10-38_010":"4466","HM 11-42_011":"3462","HM 12-46_012":"3976","HM 2-6_013":"3775","HM 7-26_014":"3554","HM 8-30_015":"4661","HM 9-34_016":"3352","WR 10-40_017":"4827","WR 11-44_018":"3023","WR 12-48_019":"5359","WR 1-4_020":"3490","WR 2-8_021":"3883","WR 4-16_022":"3763","WR 7-28_023":"3595","WR 8-32_024":"4452","WR 9-36_025":"2914","WW 10-39_026":"4176","WW 11-43_027":"2849","WW 12-47_028":"3791","WW 1-3_029":"2969","WW 2-7_030":"3632","WW 4-15_031":"4167","WW 7-27_032":"3711","WW 8-31_033":"4497","WW 9-35_034":"2549"},{"Metabolite":"FA (16:0) [M-H]- (palmitic acid)","AC 10-37_001":"560556","AC 11-41_002":"348002","AC 12-45_003":"517001","AC 2-5_004":"450420","AC 3-9_005":"405275","AC 4-13_006":"541112","AC 7-25_007":"282433","AC 8-29_008":"579544","AC 9-33_009":"333469","HM 10-38_010":"576887","HM 11-42_011":"303144","HM 12-46_012":"566289","HM 2-6_013":"441977","HM 7-26_014":"382755","HM 8-30_015":"533000","HM 9-34_016":"446511","WR 10-40_017":"702557","WR 11-44_018":"374802","WR 12-48_019":"718174","WR 1-4_020":"314970","WR 2-8_021":"522784","WR 4-16_022":"532521","WR 7-28_023":"342788","WR 8-32_024":"533174","WR 9-36_025":"297759","WW 10-39_026":"605807","WW 11-43_027":"253604","WW 12-47_028":"526389","WW 1-3_029":"323067","WW 2-7_030":"449963","WW 4-15_031":"563801","WW 7-27_032":"440023","WW 8-31_033":"600977","WW 9-35_034":"260536"},{"Metabolite":"FA (16:1) [M-H]- (palmitoleic acid)","AC 10-37_001":"47693","AC 11-41_002":"16701","AC 12-45_003":"70511","AC 2-5_004":"45868","AC 3-9_005":"56672","AC 4-13_006":"123148","AC 7-25_007":"17583","AC 8-29_008":"122794","AC 9-33_009":"25779","HM 10-38_010":"99868","HM 11-42_011":"7281","HM 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