{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001324","ANALYSIS_ID":"AN002202","VERSION":"1","CREATED_ON":"March 9, 2020, 2:25 pm"},

"PROJECT":{"PROJECT_TITLE":"Pacific abalone metabonomics: exposure to environmental heat stress","PROJECT_TYPE":"LC-MS quantitative analysis","PROJECT_SUMMARY":"Group comparative nontarget-metabolomics study on samples from digestive gland of Pacific abalone","INSTITUTE":"Institute of Oceanology, Chinese Academy of Sciences","LAST_NAME":"Xu","FIRST_NAME":"Fei","ADDRESS":"7 Nanhai Road, Qingdao, Shandong, 266071, China","EMAIL":"xufei@qdio.ac.cn","PHONE":"+86-13791940813"},

"STUDY":{"STUDY_TITLE":"Metabolomics Adaptation of Juvenile Pacific Abalone Haliotis discus hannai to Heat Stress","STUDY_SUMMARY":"We compared two groups of abalones (from the same population) with different temperature acclimation history, through their survival at acute heat treatment and metabolites changes. The results indicated significantly higher survival for the high temperature acclimation group. Both groups experienced mitochondrial homeostasis break down during heat treatment, while the higher temperature acclimation group accumulated more metabolites beneficial to metabolic homeostasis, including various dipeptides, antioxidants, and neuroprotective substances.","INSTITUTE":"Institute of Oceanology, Chinese Academy of Sciences","LAST_NAME":"Xu","FIRST_NAME":"Fei","ADDRESS":"7 Nanhai Road, Qingdao, Shandong, 266071, China","EMAIL":"xufei@qdio.ac.cn","PHONE":"+86-13791940813"},

"SUBJECT":{"SUBJECT_TYPE":"Invertebrate","SUBJECT_SPECIES":"Haliotis discus hannai","TAXONOMY_ID":"42344","WEIGHT_OR_WEIGHT_RANGE":"2.17 ± 0.56 g"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"Quality control",
"Sample ID":"QC01",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"Quality control",
"Sample ID":"QC02",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"Quality control",
"Sample ID":"QC03",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"Quality control",
"Sample ID":"QC04",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"Quality control",
"Sample ID":"QC05",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"Quality control",
"Sample ID":"QC06",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_1",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_2",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_3",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_4",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_5",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_6",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_7",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_8",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"H",
"Sample ID":"H_9",
"Factors":{"Acclimatization temperature":"30°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_1",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_2",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_3",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_4",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_5",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_6",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_7",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_8",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"HH",
"Sample ID":"HH_9",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group H exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_1",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_2",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_3",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_4",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_5",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_6",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_7",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_8",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"L",
"Sample ID":"L_9",
"Factors":{"Acclimatization temperature":"10°C","Heat exposure":"-"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_1",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_2",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_3",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_4",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_5",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_6",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_7",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_8",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
},
{
"Subject ID":"LH",
"Sample ID":"LH_9",
"Factors":{"Acclimatization temperature":"-","Heat exposure":"group L exposure to 31°C for 3hours"},
"Additional sample data":{"RAW_FILE_NAME":"metabolites_original_pos,metabolites_original_neg"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Hepatopancreas tissue was dissected from four groups of juvenile abalones (L, H, LH and HH) on ice, washed by deionized water and drain with a neutral filter.","SAMPLE_TYPE":"new"},

"TREATMENT":{"TREATMENT_SUMMARY":"Within each group, tissues from three abalones were mixed together and ground into powder in liquid nitrogen for subsequent metabolite extraction and metabonomics-based analysis. In this way, nine biological replications were produced for each group. Samples were stored in liquid nitrogen."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"50 mg of sample was taken and placed in an Eppendorf tube, followed by the addition of 1000 µl extraction solvent containing an internal target (V methanol : V acetonitrile : V water = 2 : 2 : 1, containing internal standard 2 µg/ml). The mixture was homogenized in ball mill for 4 min at 45 Hz, then ultrasound treated for 5min (incubated in ice water). After homogenization for 3 times, the mixture was incubated for 1 h at -20 °C to precipitate proteins. Centrifugation was performed at 12000 rpm for 15 min at 4 °C. A total of 825 µl supernatant was carefully transferred into a fresh Eppendorf tube, and dried in a vacuum concentrator without heating. 200 µl extraction solvent (V acetonitrile: V water = 1:1) was then added for reconstitution, followed by vortex 30 s and sonicated for 10 min (4 °C water bath), centrifuge for 15 min at 12000 rpm (4 °C). 75 µl supernatant was transferred into a fresh 2 ml LC/MS glass vial for UHPLC-QTOF-MS analysis, while another 20 µl was taken from each sample and pooled as QC samples. Six technical replicates were conducted to QC sample with 75 µL each for UHPLC-QTOF-MS analysis.","SAMPLEPREP_PROTOCOL_FILENAME":"LC-MS-Q211.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"UHPLC","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1290","COLUMN_NAME":"Waters Acquity UPLC BEH Amide (100 x 2.1mm, 1.7µm)","FLOW_GRADIENT":"40%-95% B","FLOW_RATE":"500 µL/min","METHODS_FILENAME":"LC-MS-Q211.pdf","SOLVENT_A":"25 mM NH4OAc and 25 mM NH4OH in water (pH = 9.75)","SOLVENT_B":"acetonitrile"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5600 TripleTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"MS raw data files were converted to the mzXML format using ProteoWizard, and processed by R package XCMS (version 3.2). The preprocessing results generated a data matrix that consisted of the retention time, mass-to-charge ratio (m/z) values, and peak intensity. R package CAMERA was used for peak annotation after XCMS data processing."},

"MS_METABOLITE_DATA":{
"Units":"mV*min",

"Data":[{"Metabolite":"2-Amino-2-methyl-1,3-propanediol","QC01":"1445140.566","QC02":"1402019.902","QC03":"1452399.623","QC04":"1510345.052","QC05":"1511619.553","QC06":"1585897.76","H_1":"1067790.136","H_2":"1695211.612","H_3":"1194901.593","H_4":"1136271.281","H_5":"1230165.762","H_6":"1760775.479","H_7":"1811350.202","H_8":"1611494.964","H_9":"2421108.049","HH_1":"1322272.917","HH_2":"1446370.205","HH_3":"1124654.66","HH_4":"1355983.482","HH_5":"1844879.983","HH_6":"1331008.085","HH_7":"2087810.045","HH_8":"1973216.001","HH_9":"1553175.501","L_1":"1289791.213","L_2":"1295806.235","L_3":"911420.5722","L_4":"1068374.202","L_5":"1547152.862","L_6":"1350841.951","L_7":"1293078.179","L_8":"921981.6915","L_9":"1122633.409","LH_1":"1554817.403","LH_2":"1598605.171","LH_3":"1609379.341","LH_4":"1398756.024","LH_5":"1451087.58","LH_6":"1504132.864","LH_7":"1435004.648","LH_8":"1773069.187","LH_9":"1600712.801"},{"Metabolite":"Pyrrolidine","QC01":"235327.7509","QC02":"216818.4429","QC03":"214386.2603","QC04":"229192.6328","QC05":"205841.8814","QC06":"204081.1642","H_1":"121689.8376","H_2":"154552.8892","H_3":"135789.6773","H_4":"112844.4445","H_5":"168306.7977","H_6":"158077.203","H_7":"181849.1987","H_8":"172426.3302","H_9":"140860.969","HH_1":"235736.8669","HH_2":"224459.67","HH_3":"186555.5264","HH_4":"271775.8257","HH_5":"213133.8037","HH_6":"186314.0465","HH_7":"256371.2949","HH_8":"244342.434","HH_9":"242746.6576","L_1":"247066.249","L_2":"285904.1038","L_3":"188765.4974","L_4":"198553.8397","L_5":"239903.265","L_6":"231441.9347","L_7":"160582.9941","L_8":"184001.2226","L_9":"204424.3685","LH_1":"310349.0144","LH_2":"319729.9037","LH_3":"263735.0819","LH_4":"239218.3453","LH_5":"266871.9368","LH_6":"288983.3244","LH_7":"336448.3614","LH_8":"297882.7121","LH_9":"376965.5914"},{"Metabolite":"Dimethylformamide","QC01":"410262.2708","QC02":"409161.2025","QC03":"264885.2064","QC04":"257961.3275","QC05":"212342.3168","QC06":"211832.3101","H_1":"192079.8163","H_2":"351394.3815","H_3":"254491.5032","H_4":"382830.0491","H_5":"352965.9124","H_6":"180522.92","H_7":"408307.3082","H_8":"261784.6305","H_9":"227212.4591","HH_1":"647879.4337","HH_2":"260068.9019","HH_3":"210422.1035","HH_4":"459544.59","HH_5":"195100.8892","HH_6":"315530.3242","HH_7":"125243.667","HH_8":"249907.537","HH_9":"316985.1785","L_1":"418752.5468","L_2":"256459.6125","L_3":"409416.3438","L_4":"318812.0571","L_5":"284117.3164","L_6":"184382.6707","L_7":"245168.2477","L_8":"285801.0204","L_9":"200947.2056","LH_1":"356815.9805","LH_2":"392032.9641","LH_3":"243548.4368","LH_4":"232976.6372","LH_5":"222051.9923","LH_6":"286593.3442","LH_7":"267083.5899","LH_8":"319947.2679","LH_9":"286733.3468"},{"Metabolite":"Trimethylamine N-oxide","QC01":"43071.48645","QC02":"32296.26555","QC03":"35079.31143","QC04":"39410.70292","QC05":"36907.476","QC06":"29972.1695","H_1":"47106.03352","H_2":"33291.79309","H_3":"36101.76944","H_4":"28192.89314","H_5":"45091.97526","H_6":"36941.10553","H_7":"83125.176","H_8":"32503.23616","H_9":"82784.82268","HH_1":"47800.79868","HH_2":"35830.22835","HH_3":"54941.92547","HH_4":"45547.41505","HH_5":"69413.348","HH_6":"40365.3985","HH_7":"43758.65774","HH_8":"39553.68105","HH_9":"24034.03638","L_1":"26772.01579","L_2":"10665.68533","L_3":"13410.31764","L_4":"21056.49082","L_5":"20978.15945","L_6":"22517.54433","L_7":"5762.255294","L_8":"7918.802308","L_9":"12323.4342","LH_1":"20365.96141","LH_2":"26906.28562","LH_3":"28471.84709","LH_4":"32086.27895","LH_5":"33657.82526","LH_6":"96143.3226","LH_7":"15945.3105","LH_8":"21793.212","LH_9":"40580.40947"},{"Metabolite":"DL-2,4-Diaminobutyric 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}

}