{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001393","ANALYSIS_ID":"AN002324","VERSION":"1","CREATED_ON":"June 4, 2020, 4:06 pm"},

"PROJECT":{"PROJECT_TITLE":"Sea-ice diatom compatible solute shifts","PROJECT_TYPE":"Marine Metabolomics","PROJECT_SUMMARY":"Sea-ice algae provide an important source of primary production in polar regions, yet we have limited understanding of their responses to the seasonal cycling of temperature and salinity. Using a targeted liquid chromatography-mass spectrometry-based metabolomics approach, we found that axenic cultures of the Antarctic sea-ice diatom, Nitzschia lecointei, displayed large differences in their metabolomes when grown in a matrix of conditions that included temperatures of –1 and 4°C, and salinities of 32 and 41, despite relatively small changes in growth rate. Temperature exerted a greater effect than salinity on cellular metabolite pool sizes, though the N- or S-containing compatible solutes, 2,3-dihydroxypropane-1-sulfonate (DHPS), glycine betaine (GBT), dimethylsulfoniopropionate (DMSP), and proline responded strongly to both temperature and salinity, suggesting complexity in their control. We saw the largest (> 4 fold) response to salinity for proline. DHPS, a rarely studied but potential compatible solute, reached the highest intracellular compatible solute concentrations of ~ 85 mM. When comparing the culture findings to natural Arctic sea-ice diatom communities, we found extensive overlap in metabolite profiles, highlighting the relevance of culture-based studies to probe environmental questions. Large changes in sea-ice diatom metabolomes and compatible solutes over a seasonal cycle could be significant components of biogeochemical cycling within sea ice.","INSTITUTE":"University of Washington","DEPARTMENT":"School of Oceanography","LABORATORY":"Ingalls Lab","LAST_NAME":"Dawson","FIRST_NAME":"Hannah","ADDRESS":"1501 NE Boat Street, Marine Science Building, Room G, Seattle, WA 98195","EMAIL":"hmdawson@uw.edu","PHONE":"2062216750","FUNDING_SOURCE":"Booth Foundation, NSF, UW Graduate Top Scholar Award, Gordon and Betty Moore Foundation","PUBLICATIONS":"Dawson et al., Elementa"},

"STUDY":{"STUDY_TITLE":"Sea-ice diatom compatible solute shifts","STUDY_TYPE":"Compatible solutes were quantified in sea-ice diatoms","STUDY_SUMMARY":"Sea-ice algae provide an important source of primary production in polar regions, yet we have limited understanding of their responses to the seasonal cycling of temperature and salinity. Using a targeted liquid chromatography-mass spectrometry-based metabolomics approach, we found that axenic cultures of the Antarctic sea-ice diatom, Nitzschia lecointei, displayed large differences in their metabolomes when grown in a matrix of conditions that included temperatures of –1 and 4°C, and salinities of 32 and 41, despite relatively small changes in growth rate. Temperature exerted a greater effect than salinity on cellular metabolite pool sizes, though the N- or S-containing compatible solutes, 2,3-dihydroxypropane-1-sulfonate (DHPS), glycine betaine (GBT), dimethylsulfoniopropionate (DMSP), and proline responded strongly to both temperature and salinity, suggesting complexity in their control. We saw the largest (> 4 fold) response to salinity for proline. DHPS, a rarely studied but potential compatible solute, reached the highest intracellular compatible solute concentrations of ~ 85 mM. When comparing the culture findings to natural Arctic sea-ice diatom communities, we found extensive overlap in metabolite profiles, highlighting the relevance of culture-based studies to probe environmental questions. Large changes in sea-ice diatom metabolomes and compatible solutes over a seasonal cycle could be significant components of biogeochemical cycling within sea ice.","INSTITUTE":"University of Washington","DEPARTMENT":"School of Oceanography","LABORATORY":"Ingalls Lab","LAST_NAME":"Dawson","FIRST_NAME":"Hannah","ADDRESS":"1501 NE Boat Street, Marine Science Building, Room G, Seattle, WA 98195","EMAIL":"hmdawson@uw.edu","PHONE":"2062216750","PUBLICATIONS":"Dawson et al., Elementa"},

"SUBJECT":{"SUBJECT_TYPE":"Other","SUBJECT_SPECIES":"Nitzschia lecointei","TAXONOMY_ID":"186028","GENDER":"Not applicable"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"32ppt-1C_A",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"A","RFU":"605.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt-1C_A;170413_Smp_40ppt4C_C;170410_Smp_32ppt-1C_A"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt-1C_B",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"B","RFU":"551.2","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt-1C_B;170413_Smp_32ppt-1C_B;170410_Smp_32ppt-1C_B"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt-1C_C",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"C","RFU":"550.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt-1C_C;170413_Smp_32ppt-1C_C;170410_Smp_32ppt-1C_C"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt4C_A",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Replicate":"A","RFU":"847.1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt4C_A;170413_Smp_32ppt4C_B;170410_Smp_32ppt4C_A"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt4C_B",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Replicate":"B","RFU":"967.1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt4C_B;170413_Smp_32ppt4C_A;170410_Smp_32ppt4C_B"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt4C_C",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Replicate":"C","RFU":"918.5","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt4C_C;170413_Smp_32ppt4C_C;170410_Smp_32ppt4C_C"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt-1C_A",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"A","RFU":"860.2","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt-1C_A;170413_Smp_40ppt-1C_A;170410_Smp_40ppt-1C_A"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt-1C_B",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"B","RFU":"681.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt-1C_B;170413_Smp_40ppt4C_B;170410_Smp_40ppt-1C_B"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt-1C_C",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"C","RFU":"814.3","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt-1C_C;170413_Smp_40ppt-1C_C;170410_Smp_40ppt-1C_C"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt4C_A",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"4"},
"Additional sample data":{"Replicate":"A","RFU":"581.8","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt4C_A;170413_Smp_40ppt4C_A;170410_Smp_40ppt4C_A"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt4C_B",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"4"},
"Additional sample data":{"Replicate":"B","RFU":"681.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt4C_B;170413_Smp_40ppt-1C_B;170410_Smp_40ppt4C_B"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt4C_C",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"4"},
"Additional sample data":{"Replicate":"C","RFU":"662","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt4C_C;170413_Smp_32ppt-1C_A;170410_Smp_40ppt4C_C"}
},
{
"Subject ID":"-",
"Sample ID":"ASWFilterBlk_1",
"Factors":{"Type":"Blk","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"1","RFU":"NA","Vol_L":"0.3","RAW_FILE_NAME":"170612_Blk_ASWFilterBlk_1;170615_Blk_ASWFilterBlk_1;170612_Blk_ASWFilterBlk_1"}
},
{
"Subject ID":"-",
"Sample ID":"ASWFilterBlk_2",
"Factors":{"Type":"Blk","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"2","RFU":"NA","Vol_L":"0.3","RAW_FILE_NAME":"170612_Blk_ASWFilterBlk_2;170615_Blk_ASWFilterBlk_2;170612_Blk_ASWFilterBlk_2"}
},
{
"Subject ID":"-",
"Sample ID":"ASWFilterBlk_3",
"Factors":{"Type":"Blk","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"3","RFU":"NA","Vol_L":"0.3","RAW_FILE_NAME":"170612_Blk_ASWFilterBlk_3;170615_Blk_ASWFilterBlk_3;170612_Blk_ASWFilterBlk_3"}
},
{
"Subject ID":"-",
"Sample ID":"MediaBlk_ppt32",
"Factors":{"Type":"Blk","Salinity":"32","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"ppt32","RFU":"1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Blk_MediaBlk_ppt32;170413_Blk_MediaBlk_ppt32;170410_Blk_MediaBlk_ppt32"}
},
{
"Subject ID":"-",
"Sample ID":"MediaBlk_ppt40",
"Factors":{"Type":"Blk","Salinity":"40","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"ppt40","RFU":"1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Blk_MediaBlk_ppt40;170413_Blk_MediaBlk_ppt40;170410_Blk_MediaBlk_ppt40"}
},
{
"Subject ID":"-",
"Sample ID":"S2C_4",
"Factors":{"Type":"Smp","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"4","RFU":"NA","Vol_L":"0.1671","RAW_FILE_NAME":"170612_Smp_S2C_4;170615_Smp_S2C_4;170612_Smp_S2C_4"}
},
{
"Subject ID":"-",
"Sample ID":"S2C_5",
"Factors":{"Type":"Smp","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"5","RFU":"NA","Vol_L":"0.2486","RAW_FILE_NAME":"170612_Smp_S2C_5;170615_Smp_S2C_5;170612_Smp_S2C_5"}
},
{
"Subject ID":"-",
"Sample ID":"S2C_6",
"Factors":{"Type":"Smp","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"6","RFU":"NA","Vol_L":"0.2049","RAW_FILE_NAME":"170612_Smp_S2C_6;170615_Smp_S2C_6;170612_Smp_S2C_6"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cultured diatom cells at different salinities and temperatures grown to exponential phase were filtered onto 0.2-micron filters and extracted for metabolites as described in methods. Three dedicated ice cores were sampled from the Chukchi Sea near Utqiaġvik, AK. The bottom 5-cm sections were placed in polycarbonate tubs, allowed to melt at 4°C in artificial seawater, and filtered onto 0.2-micron filters. Filters were extracted for metabolites as described in methods. All filters were frozen in liquid nitrogen immediately after filtration and stored in a -80 C freezer until extraction.","SAMPLE_TYPE":"Diatom cells/Particulate matter from sea ice cores","STORAGE_CONDITIONS":"Described in summary"},

"TREATMENT":{"TREATMENT_SUMMARY":"Diatom cells were cultured in a matrix of two temperatures (–1°C and 4°C) and two salinities (32 and 40) in triplicate. There was no treatment for the sea ice cores – this was a study of how the cultured diatoms compare to the diatom-dominated Arctic sea-ice communities."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Each sample was extracted using a modified Bligh-Dyer extraction. Briefly, filters were cut up and put into 15 mL teflon centrifuge tubes containing a mixture of 100 µm and 400 µm silica beads. Heavy isotope-labeled internal standards were added along with ~2 mL of cold aqueous solvent (50:50 methanol:water) and ~3 mL of cold organic solvent (dichloromethane). The samples were shaken on a FastPrep-24 Homogenizer for 30 seconds and chilled in a -20 °C freezer repeatedly for three cycles of bead-beating and a total of 30 minutes of chilling. The organic and aqueous layers were separated by spinning samples in a centrifuge at 4,300 rpm for 2 minutes at 4 °C. The aqueous layer was removed to a new glass centrifuge tube. The remaining organic fraction was rinsed three more times with additions of 1 to 2 mL of 50:50 methanol:water. All aqueous rinses were combined for each sample and dried down under N2 gas. The remaining organic layer was transferred into a clean glass centrifuge tube and the remaining bead beating tube was rinsed two more times with cold organic solvent. The combined organic rinses were centrifuged, transferred to a new tube, and dried under N2 gas. Dried aqueous fractions were re-dissolved in 380 µL of water. Dried organic fractions were re-dissolved in 380 µL of 1:1 water:acetonitrile. 20 µL of isotope-labeled injection standards in water were added to both fractions. Blank filters were extracted alongside samples as methodological blanks.","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"Bligh-Dyer","EXTRACT_STORAGE":"-80℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"See attached summary","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Waters Acquity I-Class","COLUMN_NAME":"SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)"},

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

"MS":{"INSTRUMENT_NAME":"Waters Xevo-TQ-S","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"See protocol, data from field samples"},

"MS_METABOLITE_DATA":{
"Units":"Normalized Peak Area Per L Seawater",

"Data":[{"Metabolite":"Adenosine","ASWFilterBlk_1":"3583.333333","ASWFilterBlk_2":"3273.333333","ASWFilterBlk_3":"1606.666667","S2C_4":"1354594.118","S2C_5":"821960","S2C_6":"1282525"},{"Metabolite":"Adenosyl Homocysteine","ASWFilterBlk_1":"274673.3333","ASWFilterBlk_2":"280946.6667","ASWFilterBlk_3":"286730","S2C_4":"214697694.1","S2C_5":"75586608","S2C_6":"142130200"},{"Metabolite":"Adenosyl Methionine","ASWFilterBlk_1":"763513.3333","ASWFilterBlk_2":"361950","ASWFilterBlk_3":"260943.3333","S2C_4":"355739741.2","S2C_5":"129332416","S2C_6":"241087900"},{"Metabolite":"Alanine","ASWFilterBlk_1":"365765.963","ASWFilterBlk_2":"147863.4261","ASWFilterBlk_3":"501386.527","S2C_4":"594111071.2","S2C_5":"228981919.9","S2C_6":"292772926.2"},{"Metabolite":"Aminobutyric Acid","ASWFilterBlk_1":"215380","ASWFilterBlk_2":"246870","ASWFilterBlk_3":"50323.33333","S2C_4":"39852958.82","S2C_5":"11549952","S2C_6":"13779720"},{"Metabolite":"Argininosuccinic Acid","ASWFilterBlk_1":"91722.00173","ASWFilterBlk_2":"137984.9419","ASWFilterBlk_3":"41994.9377","S2C_4":"15347926.96","S2C_5":"7271015.664","S2C_6":"8395848.665"},{"Metabolite":"Asparagine","ASWFilterBlk_1":"561449.7093","ASWFilterBlk_2":"212601.9947","ASWFilterBlk_3":"149796.5195","S2C_4":"114876651.7","S2C_5":"73468517.72","S2C_6":"54481639.45"},{"Metabolite":"Aspartic acid","ASWFilterBlk_1":"676753.3333","ASWFilterBlk_2":"470163.3333","ASWFilterBlk_3":"928600","S2C_4":"305640823.5","S2C_5":"112185968","S2C_6":"226856500"},{"Metabolite":"Carnitine","ASWFilterBlk_1":"2106067.959","ASWFilterBlk_2":"891958.4713","ASWFilterBlk_3":"1216019.015","S2C_4":"4005750755","S2C_5":"1802578268","S2C_6":"1809662549"},{"Metabolite":"Chitobiose","ASWFilterBlk_1":"370.4250427","ASWFilterBlk_2":"0","ASWFilterBlk_3":"916.277053","S2C_4":"5419149.609","S2C_5":"4327021.34","S2C_6":"2516889.5"},{"Metabolite":"Citrulline","ASWFilterBlk_1":"4267536.667","ASWFilterBlk_2":"3900680","ASWFilterBlk_3":"2074993.333","S2C_4":"294370541.2","S2C_5":"151749872","S2C_6":"216347680"},{"Metabolite":"Creatine","ASWFilterBlk_1":"7582583.333","ASWFilterBlk_2":"8338473.333","ASWFilterBlk_3":"7363760","S2C_4":"7293272847","S2C_5":"2355447040","S2C_6":"2735521600"},{"Metabolite":"Cys-Gly oxidized","ASWFilterBlk_1":"30553.33333","ASWFilterBlk_2":"64890","ASWFilterBlk_3":"23090","S2C_4":"12719552.94","S2C_5":"1146872","S2C_6":"3478905"},{"Metabolite":"Cystathionine","ASWFilterBlk_1":"34826.66667","ASWFilterBlk_2":"1293.333333","ASWFilterBlk_3":"21096.66667","S2C_4":"32269100","S2C_5":"10063400","S2C_6":"17180845"},{"Metabolite":"Cystine","ASWFilterBlk_1":"118950","ASWFilterBlk_2":"59340","ASWFilterBlk_3":"17660","S2C_4":"11949570.59","S2C_5":"4228548","S2C_6":"4823180"},{"Metabolite":"Cytidine","ASWFilterBlk_1":"1510","ASWFilterBlk_2":"2990","ASWFilterBlk_3":"430","S2C_4":"1216629.412","S2C_5":"720792","S2C_6":"788060"},{"Metabolite":"Dimethyl Glycine","ASWFilterBlk_1":"2120410.163","ASWFilterBlk_2":"1176380.533","ASWFilterBlk_3":"475643.158","S2C_4":"1415124653","S2C_5":"664648030.8","S2C_6":"1053446855"},{"Metabolite":"Glucosylglycerol","ASWFilterBlk_1":"536.738327","ASWFilterBlk_2":"674.6544497","ASWFilterBlk_3":"0","S2C_4":"211785568.3","S2C_5":"152131245.4","S2C_6":"127233088.4"},{"Metabolite":"Glutathione","ASWFilterBlk_1":"371043.3333","ASWFilterBlk_2":"500770","ASWFilterBlk_3":"739210","S2C_4":"4501000","S2C_5":"7311952","S2C_6":"16198410"},{"Metabolite":"Glutathione Disulfide","ASWFilterBlk_1":"56803.33333","ASWFilterBlk_2":"90056.66667","ASWFilterBlk_3":"41970","S2C_4":"85995805.88","S2C_5":"33687280","S2C_6":"60317330"},{"Metabolite":"Guanine","ASWFilterBlk_1":"745504.4997","ASWFilterBlk_2":"135556.9966","ASWFilterBlk_3":"228371.9795","S2C_4":"290512031.9","S2C_5":"205038764.7","S2C_6":"195515629.5"},{"Metabolite":"Guanosine","ASWFilterBlk_1":"2053.333333","ASWFilterBlk_2":"8743.333333","ASWFilterBlk_3":"23033.33333","S2C_4":"197641152.9","S2C_5":"46252948","S2C_6":"84825020"},{"Metabolite":"Histidine","ASWFilterBlk_1":"91802764.87","ASWFilterBlk_2":"74359573.47","ASWFilterBlk_3":"65137609.7","S2C_4":"4395638628","S2C_5":"1530263154","S2C_6":"2042658063"},{"Metabolite":"Homoserine","ASWFilterBlk_1":"255804.8419","ASWFilterBlk_2":"342899.5247","ASWFilterBlk_3":"382525.704","S2C_4":"530316402.8","S2C_5":"204684820.2","S2C_6":"362301446"},{"Metabolite":"Hydroxyectoine","ASWFilterBlk_1":"4729636.83","ASWFilterBlk_2":"4991402.77","ASWFilterBlk_3":"5897078.207","S2C_4":"4819003102","S2C_5":"2145868384","S2C_6":"2610375203"},{"Metabolite":"Hypotaurine","ASWFilterBlk_1":"1277.160032","ASWFilterBlk_2":"31950.83458","ASWFilterBlk_3":"0","S2C_4":"5333500.884","S2C_5":"2744345.412","S2C_6":"3882992.44"},{"Metabolite":"Isoleucine","ASWFilterBlk_1":"4792316.407","ASWFilterBlk_2":"8023608.99","ASWFilterBlk_3":"5528170.507","S2C_4":"460122924.9","S2C_5":"232155568.1","S2C_6":"345066180.3"},{"Metabolite":"Leucine","ASWFilterBlk_1":"887567.381","ASWFilterBlk_2":"323380.739","ASWFilterBlk_3":"495825.2517","S2C_4":"1429731388","S2C_5":"385392842.1","S2C_6":"286394533.6"},{"Metabolite":"Lysine","ASWFilterBlk_1":"1040613.333","ASWFilterBlk_2":"984846.6667","ASWFilterBlk_3":"1168060","S2C_4":"963566117.6","S2C_5":"148997392","S2C_6":"232574120"},{"Metabolite":"Methionine","ASWFilterBlk_1":"314884.3463","ASWFilterBlk_2":"356715.5043","ASWFilterBlk_3":"348602.657","S2C_4":"725746104.7","S2C_5":"178176409.1","S2C_6":"242417836.4"},{"Metabolite":"Methionine Sulfoxide","ASWFilterBlk_1":"5139855","ASWFilterBlk_2":"5029281.4","ASWFilterBlk_3":"4053670.55","S2C_4":"399284413.4","S2C_5":"110093291.8","S2C_6":"301341791.4"},{"Metabolite":"N-Acetyl-Lysine","ASWFilterBlk_1":"230122.1479","ASWFilterBlk_2":"240962.8718","ASWFilterBlk_3":"176709.6001","S2C_4":"238545103","S2C_5":"35146640.62","S2C_6":"43002914.96"},{"Metabolite":"N-methyltaurine","ASWFilterBlk_1":"1443716.667","ASWFilterBlk_2":"58446.66667","ASWFilterBlk_3":"4390773.333","S2C_4":"49670805.88","S2C_5":"23582360","S2C_6":"31105840"},{"Metabolite":"Ornithine","ASWFilterBlk_1":"1885293.333","ASWFilterBlk_2":"1643670","ASWFilterBlk_3":"1434613.333","S2C_4":"97710811.76","S2C_5":"55279868","S2C_6":"86783810"},{"Metabolite":"Picolinic Acid","ASWFilterBlk_1":"4372986.667","ASWFilterBlk_2":"9135326.667","ASWFilterBlk_3":"3189280","S2C_4":"4662159812","S2C_5":"1963663872","S2C_6":"2731093760"},{"Metabolite":"Sarcosine","ASWFilterBlk_1":"364095.0583","ASWFilterBlk_2":"238649.9436","ASWFilterBlk_3":"129906.7139","S2C_4":"257647277.4","S2C_5":"214180813.2","S2C_6":"136901832.3"},{"Metabolite":"Serine","ASWFilterBlk_1":"570631.5057","ASWFilterBlk_2":"488883.7343","ASWFilterBlk_3":"342120.97","S2C_4":"128646527.8","S2C_5":"43178483.64","S2C_6":"69722047.75"},{"Metabolite":"Threonine","ASWFilterBlk_1":"1267134.945","ASWFilterBlk_2":"948397.106","ASWFilterBlk_3":"695248.2263","S2C_4":"631191775.3","S2C_5":"304912236.4","S2C_6":"392012859.9"},{"Metabolite":"trans Hydroxyl proline","ASWFilterBlk_1":"7570000","ASWFilterBlk_2":"9395313.333","ASWFilterBlk_3":"3585953.333","S2C_4":"1712248471","S2C_5":"669528640","S2C_6":"934076640"},{"Metabolite":"Trigonelline","ASWFilterBlk_1":"1201103.333","ASWFilterBlk_2":"1369643.333","ASWFilterBlk_3":"1216136.667","S2C_4":"1695497976","S2C_5":"680935488","S2C_6":"994751840"},{"Metabolite":"Tyrosine","ASWFilterBlk_1":"942904.715","ASWFilterBlk_2":"55029.81537","ASWFilterBlk_3":"406148.651","S2C_4":"599907972.9","S2C_5":"50749596.72","S2C_6":"170844097.8"},{"Metabolite":"Valine","ASWFilterBlk_1":"515198.9107","ASWFilterBlk_2":"665062.855","ASWFilterBlk_3":"565979.194","S2C_4":"425232312","S2C_5":"109188133.1","S2C_6":"161935498.9"},{"Metabolite":"Vitamin B3","ASWFilterBlk_1":"3802196.667","ASWFilterBlk_2":"8314243.333","ASWFilterBlk_3":"4637966.667","S2C_4":"1288303153","S2C_5":"538877888","S2C_6":"738041280"}],

"Metabolites":[{"Metabolite":"Adenosine","quantitated m/z":"136.06232","KEGGNAME":"Adenine; 6-Aminopurine","CHEBI":"CHEBI:16708","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00147"},{"Metabolite":"Adenosyl Homocysteine","quantitated m/z":"385.129416","KEGGNAME":"S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine","CHEBI":"CHEBI:16680","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00021"},{"Metabolite":"Adenosyl Methionine","quantitated m/z":"399.145066","KEGGNAME":"S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM","CHEBI":"CHEBI:15414","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00019"},{"Metabolite":"Alanine","quantitated m/z":"90.055504","KEGGNAME":"L-Alanine; L-2-Aminopropionic acid; L-alpha-Alanine","CHEBI":"CHEBI:16977","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00041"},{"Metabolite":"Aminobutyric Acid","quantitated m/z":"104.071154","KEGGNAME":"4-Aminobutanoate; 4-Aminobutanoic acid; 4-Aminobutyrate; 4-Aminobutyric acid; gamma-Aminobutyric acid; GABA","CHEBI":"CHEBI:16865","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00334"},{"Metabolite":"Argininosuccinic Acid","quantitated m/z":"291.13046","KEGGNAME":"N-(L-Arginino)succinate; 2-(Nomega-L-Arginino)succinate; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinic acid","CHEBI":"CHEBI:15682","MS_method":"HILIC_TQS_Pos","KEGG ID":"C03406"},{"Metabolite":"Asparagine","quantitated m/z":"133.061318","KEGGNAME":"L-Asparagine; 2-Aminosuccinamic acid","CHEBI":"CHEBI:17196","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00152"},{"Metabolite":"Aspartic acid","quantitated m/z":"134.045334","KEGGNAME":"L-Aspartate; L-Aspartic acid; 2-Aminosuccinic acid; L-Asp","CHEBI":"CHEBI:17053","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00049"},{"Metabolite":"Carnitine","quantitated m/z":"162.113019","KEGGNAME":"Carnitine; gamma-Trimethyl-hydroxybutyrobetaine; 3-Hydroxy-4-trimethylammoniobutanoate","CHEBI":"CHEBI:17126","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00487"},{"Metabolite":"Chitobiose","quantitated m/z":"425.177138","KEGGNAME":"Chitobiose; Diacetylchitobiose; N,N'-Diacetylchitobiose","CHEBI":"CHEBI:28681","MS_method":"HILIC_TQS_Pos","KEGG ID":"cpd:C01674"},{"Metabolite":"Citrulline","quantitated m/z":"176.103517","KEGGNAME":"L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline","CHEBI":"CHEBI:16349","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00327"},{"Metabolite":"Creatine","quantitated m/z":"132.077302","KEGGNAME":"Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine","CHEBI":"CHEBI:16919","MS_method":"HILIC_TQS_Pos","KEGG ID":"cpd:C00300"},{"Metabolite":"Cys-Gly oxidized","quantitated m/z":"355.074605","KEGGNAME":"","CHEBI":"","MS_method":"HILIC_TQS_Pos","KEGG ID":""},{"Metabolite":"Cystathionine","quantitated m/z":"223.075255","KEGGNAME":"L-Cystathionine","CHEBI":"CHEBI:17482","MS_method":"HILIC_TQS_Pos","KEGG ID":"cpd:C02291"},{"Metabolite":"Cystine","quantitated m/z":"241.031677","KEGGNAME":"L-Cystine; L-Dicysteine; L-alpha-Diamino-beta-dithiolactic acid","CHEBI":"CHEBI:16283","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00491"},{"Metabolite":"Cytidine","quantitated m/z":"242.077697","KEGGNAME":"Cytidine","CHEBI":"CHEBI:17562","MS_method":"HILIC_TQS_Pos","KEGG ID":"cpd:C00475"},{"Metabolite":"Dimethyl Glycine","quantitated m/z":"104.071154","KEGGNAME":"N,N-Dimethylglycine; Dimethylglycine","CHEBI":"CHEBI:17724","MS_method":"HILIC_TQS_Pos","KEGG ID":"C01026"},{"Metabolite":"Glucosylglycerol","quantitated m/z":"255.107995","KEGGNAME":"2-O-(alpha-D-Glucopyranosyl)glycerol; 2-O-alpha-D-Glucosylglycerol","CHEBI":"CHEBI:82766","MS_method":"HILIC_TQS_Pos","KEGG ID":"C11546"},{"Metabolite":"Glutathione","quantitated m/z":"308.091634","KEGGNAME":"Glutathione; 5-L-Glutamyl-L-cysteinylglycine; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; gamma-L-Glutamyl-L-cysteinyl-glycine; GSH; Reduced glutathione","CHEBI":"CHEBI:16856","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00051"},{"Metabolite":"Glutathione Disulfide","quantitated m/z":"613.159793","KEGGNAME":"Glutathione disulfide; GSSG; Oxiglutatione; Oxidized glutathione","CHEBI":"CHEBI:17858","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00127"},{"Metabolite":"Guanine","quantitated m/z":"152.057235","KEGGNAME":"Guanine; 2-Amino-6-hydroxypurine","CHEBI":"CHEBI:16235","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00242"},{"Metabolite":"Guanosine","quantitated m/z":"284.099495","KEGGNAME":"Guanosine","CHEBI":"CHEBI:16750","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00387"},{"Metabolite":"Histidine","quantitated m/z":"156.077302","KEGGNAME":"L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid","CHEBI":"CHEBI:15971","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00135"},{"Metabolite":"Homoserine","quantitated m/z":"120.066069","KEGGNAME":"L-Homoserine; 2-Amino-4-hydroxybutyric acid","CHEBI":"CHEBI:15699","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00263"},{"Metabolite":"Hydroxyectoine","quantitated m/z":"159.076968","KEGGNAME":"5-Hydroxyectoine","CHEBI":"CHEBI:49432","MS_method":"HILIC_TQS_Pos","KEGG ID":"C16432"},{"Metabolite":"Hypotaurine","quantitated m/z":"110.027576","KEGGNAME":"Hypotaurine; 2-Aminoethanesulfinic acid","CHEBI":"CHEBI:16668","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00519"},{"Metabolite":"Isoleucine","quantitated m/z":"132.102454","KEGGNAME":"L-Isoleucine; 2-Amino-3-methylvaleric acid","CHEBI":"CHEBI:17191","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00407"},{"Metabolite":"Leucine","quantitated m/z":"132.102454","KEGGNAME":"L-Leucine; 2-Amino-4-methylvaleric acid; (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-Leucine","CHEBI":"CHEBI:15603","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00123"},{"Metabolite":"Lysine","quantitated m/z":"147.113353","KEGGNAME":"L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid","CHEBI":"CHEBI:18019","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00047"},{"Metabolite":"Methionine","quantitated m/z":"150.058876","KEGGNAME":"L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid","CHEBI":"CHEBI:16811","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00073"},{"Metabolite":"Methionine Sulfoxide","quantitated m/z":"166.053791","KEGGNAME":"L-Methionine S-oxide","CHEBI":"CHEBI:17016","MS_method":"HILIC_TQS_Pos","KEGG ID":"C02989"},{"Metabolite":"N-Acetyl-Lysine","quantitated m/z":"189.123918","KEGGNAME":"N6-Acetyl-L-lysine","CHEBI":"CHEBI:17752","MS_method":"HILIC_TQS_Pos","KEGG ID":"C02727"},{"Metabolite":"N-methyltaurine","quantitated m/z":"140.038141","KEGGNAME":"","CHEBI":"","MS_method":"HILIC_TQS_Pos","KEGG ID":""},{"Metabolite":"Ornithine","quantitated m/z":"133.097703","KEGGNAME":"L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate","CHEBI":"CHEBI:15729","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00077"},{"Metabolite":"Picolinic Acid","quantitated m/z":"124.039854","KEGGNAME":"Picolinic acid; 2-Pyridinecarboxylic acid","CHEBI":"CHEBI:28747","MS_method":"HILIC_TQS_Pos","KEGG ID":"C10164"},{"Metabolite":"Sarcosine","quantitated m/z":"90.055504","KEGGNAME":"Sarcosine; N-Methylglycine","CHEBI":"CHEBI:15611","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00213"},{"Metabolite":"Serine","quantitated m/z":"106.050419","KEGGNAME":"L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine","CHEBI":"CHEBI:17115","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00065"},{"Metabolite":"Threonine","quantitated m/z":"120.066069","KEGGNAME":"L-Threonine; 2-Amino-3-hydroxybutyric acid","CHEBI":"CHEBI:16857","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00188"},{"Metabolite":"trans Hydroxyl proline","quantitated m/z":"132.066069","KEGGNAME":"Hydroxyproline; L-Hydroxyproline; trans-4-Hydroxy-L-proline","CHEBI":"CHEBI:18095","MS_method":"HILIC_TQS_Pos","KEGG ID":"C01157"},{"Metabolite":"Trigonelline","quantitated m/z":"138.055503","KEGGNAME":"N-Methylnicotinate; Trigonelline; Trigenelline; 1-Methylpyridinio-3-carboxylate; Betaine nicotinate; Caffearin; Gynesine","CHEBI":"CHEBI:18123","MS_method":"HILIC_TQS_Pos","KEGG ID":"C01004"},{"Metabolite":"Tyrosine","quantitated m/z":"182.081719","KEGGNAME":"L-Tyrosine; (S)-3-(p-Hydroxyphenyl)alanine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; Tyrosine","CHEBI":"CHEBI:17895","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00082"},{"Metabolite":"Valine","quantitated m/z":"118.086804","KEGGNAME":"L-Valine; 2-Amino-3-methylbutyric acid","CHEBI":"CHEBI:16414","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00183"},{"Metabolite":"Vitamin B3","quantitated m/z":"124.039854","KEGGNAME":"Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid","CHEBI":"CHEBI:15940","MS_method":"HILIC_TQS_Pos","KEGG ID":"C00253"}]
}

}