{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001102","ANALYSIS_ID":"AN001791","VERSION":"1","CREATED_ON":"December 3, 2018, 5:19 pm"},

"PROJECT":{"PROJECT_TITLE":"Lipidomics analysis of crab megalopae and juveniles in response to ocean acidification.","PROJECT_SUMMARY":"Use of lipidomics analysis of crab megalopae and juvenile crabs using UPLC and MS.","INSTITUTE":"UC 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":"Physiological and metabolic response of crab megalopae and juveniles to ocean acidification","STUDY_SUMMARY":"Young crab samples were placed into 1 of 4 treatment groups to understand their metabolic response to ocean acidification and dissolved oxygen content.","INSTITUTE":"NOAA NWFSC","DEPARTMENT":"CB Division","LAST_NAME":"Nichols","FIRST_NAME":"Krista","ADDRESS":"N/A","EMAIL":"krista.nichols@noaa.gov","PHONE":"206-302-2470"},

"SUBJECT":{"SUBJECT_TYPE":"Invertebrate","SUBJECT_SPECIES":"Metacarcinus magister","TAXONOMY_ID":"29965"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"M5B2_1",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M11C2_2",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M3A7_3",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M2B6_4",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M2B3_5",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M2C1_6",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M6A6_7",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M8B2_8",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M4B1_9",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M3C3_10",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M3B2_11",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M3A2_12",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M2B4_13",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M1C2_14",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M6B3_15",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M1C1_16",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M10A7_17",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M6A5_18",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M1A1_19",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M1B2_20",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M1C5_21",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M11B2_22",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M2A3_23",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M5D7_24",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M5B3_25",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M7C6_26",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M10C5_27",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"30"}
},
{
"Subject ID":"-",
"Sample ID":"M12A1_28",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M8D2_29",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M7D6_30",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M3D5_31",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M1C4_32",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M6D2_33",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M12D3_34",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M10B5_35",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M2C4_36",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M3D6_37",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M4D4_38",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M1D7_39",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M6C2_40",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M1D1_41",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M7A5_42",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M10A7_43",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M11B2_44",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M6B6_45",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M12A1_46",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M10D2_47",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M11A2_48",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M4D5_49",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M2C6_50",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M2A1_51",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M6C3_52",
"Factors":{"ph treatment":"Low","DO treatment":"Low","Treatment Duration (days)":"31"}
},
{
"Subject ID":"-",
"Sample ID":"M12B3_53",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M7D5_54",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M11D3_55",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M10D3_56",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M2B7_57",
"Factors":{"ph treatment":"Low","DO treatment":"High","Treatment Duration (days)":"32"}
},
{
"Subject ID":"-",
"Sample ID":"M8C1_58",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M12B4_59",
"Factors":{"ph treatment":"High","DO treatment":"High","Treatment Duration (days)":"33"}
},
{
"Subject ID":"-",
"Sample ID":"M11A7_60",
"Factors":{"ph treatment":"High","DO treatment":"Low","Treatment Duration (days)":"32"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"After each crab completed the treatment for the predetermined length of time, crabs were frozen whole specimen at -80°C and shipped to the West Coast Metabolomics Center.","SAMPLE_TYPE":"Whole Animal"},

"TREATMENT":{"TREATMENT_SUMMARY":"15 crabs were placed into 1 of 4 treatment groups: High pH:High Dissolved Oxygen, High pH:Low Dissolved Oxygen, Low pH:Low Dissolved Oxygen, Low pH: High Dissolved Oxygen. Crabs were subjected to their treatment group for 30-33 days."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"15mg of whole crab was placed into a 1.5mL ependorph tube. 2 x 3mm grinding beads were added to each sample. 225 µL of cold MeOH with quality controls was added to each samples. Batches of samples were ground with GenoGrinder for 30 seconds at 1500 rpm. 750µL of methyl tert-butyl Ether (MTBE) was added to each sample. Samples were vortexed for 10 seconds and then shaken at 4°C for 5 minutes using an Orbital Mixer. 188 uL of LC-MS grade water was added to each sample. Vortex for 10 seconds and then centrifuged for 2 minutes at 14,000 rcf. 2 x 350µL aliquots were removed from the top, organic layer, one submitted for analysis and the other stored as backup in -20°C. 2 x 125µL aliquots were removed from the bottom, polar layer, one submitted for analysis, the other stored at -20°C for backup."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1290","COLUMN_NAME":"Waters Acquity CSH C18 (100 x 2.1mm, 1.7um)","FLOW_RATE":"600µL/min","COLUMN_TEMPERATURE":"65°C","COLUMN_PRESSURE":"500-1000bar","SAMPLE_INJECTION":"1.67µL"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 6530 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"Peak Height",

"Data":[{"Metabolite":"CE (22:1) [M+NH4]+ iSTD","M5B2_1":"216896","M11C2_2":"223388","M3A7_3":"192866","M2B6_4":"214886","M2B3_5":"241157","M2C1_6":"207507","M6A6_7":"159031","M8B2_8":"219995","M4B1_9":"197703","M3C3_10":"185882","M3B2_11":"174980","M3A2_12":"140529","M2B4_13":"131016","M1C2_14":"184171","M6B3_15":"209448","M1C1_16":"240771","M10A7_17":"221501","M6A5_18":"194478","M1A1_19":"197491","M1B2_20":"243030","M1C5_21":"229076","M11B2_22":"188516","M2A3_23":"155297","M5D7_24":"121502","M5B3_25":"204445","M7C6_26":"218101","M10C5_27":"161820","M12A1_28":"190064","M8D2_29":"137130","M7D6_30":"162863","M3D5_31":"176337","M1C4_32":"200757","M6D2_33":"207687","M12D3_34":"183930","M10B5_35":"228215","M2C4_36":"265821","M3D6_37":"169926","M4D4_38":"182854","M1D7_39":"201025","M6C2_40":"181203","M1D1_41":"165944","M7A5_42":"185836","M10A7_43":"194242","M11B2_44":"164771","M6B6_45":"191564","M12A1_46":"217503","M10D2_47":"241376","M11A2_48":"190115","M4D5_49":"225873","M2C6_50":"230733","M2A1_51":"170717","M6C3_52":"213921","M12B3_53":"170920","M7D5_54":"181844","M11D3_55":"207778","M10D3_56":"227219","M2B7_57":"244470","M8C1_58":"211504","M12B4_59":"158748","M11A7_60":"227081"},{"Metabolite":"Ceramide C17 [M+H-H2O]+ iSTD","M5B2_1":"30794","M11C2_2":"28823","M3A7_3":"28522","M2B6_4":"28431","M2B3_5":"31576","M2C1_6":"28531","M6A6_7":"19846","M8B2_8":"27230","M4B1_9":"24661","M3C3_10":"23740","M3B2_11":"22613","M3A2_12":"16980","M2B4_13":"19676","M1C2_14":"23956","M6B3_15":"27224","M1C1_16":"30219","M10A7_17":"28233","M6A5_18":"27944","M1A1_19":"24041","M1B2_20":"33702","M1C5_21":"26332","M11B2_22":"25874","M2A3_23":"20380","M5D7_24":"15747","M5B3_25":"25624","M7C6_26":"27402","M10C5_27":"19762","M12A1_28":"24318","M8D2_29":"18201","M7D6_30":"21983","M3D5_31":"22392","M1C4_32":"25403","M6D2_33":"26102","M12D3_34":"21583","M10B5_35":"33185","M2C4_36":"35628","M3D6_37":"19195","M4D4_38":"21120","M1D7_39":"25486","M6C2_40":"21854","M1D1_41":"21342","M7A5_42":"22837","M10A7_43":"25543","M11B2_44":"20586","M6B6_45":"28720","M12A1_46":"28925","M10D2_47":"32788","M11A2_48":"24266","M4D5_49":"35892","M2C6_50":"27787","M2A1_51":"21163","M6C3_52":"30618","M12B3_53":"21236","M7D5_54":"27082","M11D3_55":"28187","M10D3_56":"30507","M2B7_57":"36445","M8C1_58":"26727","M12B4_59":"17918","M11A7_60":"32784"},{"Metabolite":"Cholesterol d7 [M-H2O+H]+ iSTD","M5B2_1":"1665","M11C2_2":"1834","M3A7_3":"1394","M2B6_4":"1478","M2B3_5":"1658","M2C1_6":"1661","M6A6_7":"1439","M8B2_8":"1672","M4B1_9":"1527","M3C3_10":"1187","M3B2_11":"1357","M3A2_12":"1214","M2B4_13":"973","M1C2_14":"1002","M6B3_15":"1464","M1C1_16":"1575","M10A7_17":"1469","M6A5_18":"1528","M1A1_19":"1646","M1B2_20":"1835","M1C5_21":"1681","M11B2_22":"1749","M2A3_23":"1178","M5D7_24":"1271","M5B3_25":"1326","M7C6_26":"1661","M10C5_27":"1788","M12A1_28":"1314","M8D2_29":"1241","M7D6_30":"1193","M3D5_31":"1273","M1C4_32":"1354","M6D2_33":"1675","M12D3_34":"1826","M10B5_35":"1864","M2C4_36":"1717","M3D6_37":"1657","M4D4_38":"1301","M1D7_39":"1473","M6C2_40":"1429","M1D1_41":"1873","M7A5_42":"1649","M10A7_43":"846","M11B2_44":"1479","M6B6_45":"1984","M12A1_46":"1309","M10D2_47":"1421","M11A2_48":"1768","M4D5_49":"1655","M2C6_50":"1920","M2A1_51":"1434","M6C3_52":"1322","M12B3_53":"1474","M7D5_54":"1529","M11D3_55":"1665","M10D3_56":"1586","M2B7_57":"1733","M8C1_58":"1728","M12B4_59":"1347","M11A7_60":"2117"},{"Metabolite":"CUDA (pos) [M+H]+ iSTD","M5B2_1":"21046","M11C2_2":"20137","M3A7_3":"21690","M2B6_4":"21700","M2B3_5":"23831","M2C1_6":"19678","M6A6_7":"19021","M8B2_8":"21390","M4B1_9":"18972","M3C3_10":"20590","M3B2_11":"19559","M3A2_12":"18679","M2B4_13":"19063","M1C2_14":"22205","M6B3_15":"21847","M1C1_16":"22162","M10A7_17":"20911","M6A5_18":"19548","M1A1_19":"18767","M1B2_20":"22128","M1C5_21":"18206","M11B2_22":"20748","M2A3_23":"21580","M5D7_24":"19974","M5B3_25":"20453","M7C6_26":"21196","M10C5_27":"21714","M12A1_28":"19984","M8D2_29":"22568","M7D6_30":"20961","M3D5_31":"19175","M1C4_32":"22130","M6D2_33":"22426","M12D3_34":"20302","M10B5_35":"21080","M2C4_36":"21913","M3D6_37":"20043","M4D4_38":"19448","M1D7_39":"20739","M6C2_40":"19793","M1D1_41":"22440","M7A5_42":"23022","M10A7_43":"21466","M11B2_44":"20004","M6B6_45":"22311","M12A1_46":"19674","M10D2_47":"20880","M11A2_48":"20462","M4D5_49":"20357","M2C6_50":"22556","M2A1_51":"18048","M6C3_52":"21054","M12B3_53":"18793","M7D5_54":"22016","M11D3_55":"21600","M10D3_56":"20029","M2B7_57":"21300","M8C1_58":"17366","M12B4_59":"18377","M11A7_60":"22135"},{"Metabolite":"DG (12:0/12:0/0:0) [M+NH4]+ iSTD","M5B2_1":"16765","M11C2_2":"17297","M3A7_3":"15946","M2B6_4":"16980","M2B3_5":"17806","M2C1_6":"17048","M6A6_7":"13460","M8B2_8":"17983","M4B1_9":"17022","M3C3_10":"15404","M3B2_11":"14408","M3A2_12":"11844","M2B4_13":"12395","M1C2_14":"15355","M6B3_15":"15984","M1C1_16":"19109","M10A7_17":"17589","M6A5_18":"16581","M1A1_19":"16236","M1B2_20":"18850","M1C5_21":"17152","M11B2_22":"15678","M2A3_23":"12681","M5D7_24":"10355","M5B3_25":"16857","M7C6_26":"16319","M10C5_27":"11821","M12A1_28":"16104","M8D2_29":"11848","M7D6_30":"13405","M3D5_31":"14970","M1C4_32":"16721","M6D2_33":"17204","M12D3_34":"13944","M10B5_35":"17861","M2C4_36":"20016","M3D6_37":"12652","M4D4_38":"15394","M1D7_39":"15658","M6C2_40":"13856","M1D1_41":"13224","M7A5_42":"14293","M10A7_43":"15457","M11B2_44":"14259","M6B6_45":"16788","M12A1_46":"16730","M10D2_47":"18166","M11A2_48":"14874","M4D5_49":"17800","M2C6_50":"16975","M2A1_51":"13591","M6C3_52":"18035","M12B3_53":"12708","M7D5_54":"15598","M11D3_55":"17009","M10D3_56":"18532","M2B7_57":"19065","M8C1_58":"16197","M12B4_59":"11855","M11A7_60":"18095"},{"Metabolite":"DG (18:1/2:0/0:0) [M+NH4]+ 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}

}