{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001393","ANALYSIS_ID":"AN002325","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":"NEGATIVE","MS_COMMENTS":"See protocol, data from culture samples"},

"MS_METABOLITE_DATA":{
"Units":"Normalized Peak Area Per RFU",

"Data":[{"Metabolite":"Aconitic Acid","32ppt-1C_A":"1263.206737","32ppt-1C_B":"1330.517054","32ppt-1C_C":"1525.375954","32ppt4C_A":"6681.110849","32ppt4C_B":"6474.158825","32ppt4C_C":"7927.185629","40ppt-1C_A":"1285.25808","40ppt-1C_B":"1886.373239","40ppt-1C_C":"1340.099472","40ppt4C_A":"6133.619801","40ppt4C_B":"5163.460974","40ppt4C_C":"5108.241692","MediaBlk_ppt32":"171982","MediaBlk_ppt40":"102632"},{"Metabolite":"ADP","32ppt-1C_A":"9076.560436","32ppt-1C_B":"9174.027576","32ppt-1C_C":"11458.33273","32ppt4C_A":"4501.291465","32ppt4C_B":"4005.127701","32ppt4C_C":"4133.589548","40ppt-1C_A":"4626.076494","40ppt-1C_B":"6930.001467","40ppt-1C_C":"5849.626673","40ppt4C_A":"5410.374699","40ppt4C_B":"3959.60534","40ppt4C_C":"5280.800604","MediaBlk_ppt32":"49500","MediaBlk_ppt40":"50730"},{"Metabolite":"AMP","32ppt-1C_A":"15647.28057","32ppt-1C_B":"16508.23288","32ppt-1C_C":"14784.1824","32ppt4C_A":"6556.047023","32ppt4C_B":"6786.442885","32ppt4C_C":"8962.662085","40ppt-1C_A":"12663.98877","40ppt-1C_B":"12547.87362","40ppt-1C_C":"12096.30462","40ppt4C_A":"8473.951746","40ppt4C_B":"6278.09343","40ppt4C_C":"6152.730136","MediaBlk_ppt32":"11689.61315","MediaBlk_ppt40":"255.4252162"},{"Metabolite":"Citric Acid","32ppt-1C_A":"116700.8454","32ppt-1C_B":"123484.5138","32ppt-1C_C":"139497.4936","32ppt4C_A":"154071.1227","32ppt4C_B":"148818.3145","32ppt4C_C":"143974.7066","40ppt-1C_A":"119619.2978","40ppt-1C_B":"194108.885","40ppt-1C_C":"181242.8835","40ppt4C_A":"340577.2705","40ppt4C_B":"290672.6761","40ppt4C_C":"289004.6647","MediaBlk_ppt32":"388193","MediaBlk_ppt40":"744760"},{"Metabolite":"Cysteic Acid","32ppt-1C_A":"4832.253334","32ppt-1C_B":"5722.604683","32ppt-1C_C":"5176.295614","32ppt4C_A":"3434.963754","32ppt4C_B":"2329.601737","32ppt4C_C":"4298.379048","40ppt-1C_A":"2741.272711","40ppt-1C_B":"2677.123191","40ppt-1C_C":"2465.475131","40ppt4C_A":"3088.840194","40ppt4C_B":"2576.392243","40ppt4C_C":"2437.280264","MediaBlk_ppt32":"436.0600303","MediaBlk_ppt40":"1619.88348"},{"Metabolite":"FAD","32ppt-1C_A":"1372.308454","32ppt-1C_B":"1233.70283","32ppt-1C_C":"1456.834363","32ppt4C_A":"566.7382836","32ppt4C_B":"803.3564264","32ppt4C_C":"841.7397931","40ppt-1C_A":"1283.29342","40ppt-1C_B":"1116.075411","40ppt-1C_C":"1060.185435","40ppt4C_A":"1178.358542","40ppt4C_B":"1062.009977","40ppt4C_C":"728.9833837","MediaBlk_ppt32":"317","MediaBlk_ppt40":"0"},{"Metabolite":"Fructose 6 phosphate","32ppt-1C_A":"6760.885073","32ppt-1C_B":"7952.982583","32ppt-1C_C":"7254.249909","32ppt4C_A":"2899.308228","32ppt4C_B":"2683.409161","32ppt4C_C":"2946.42896","40ppt-1C_A":"4891.946059","40ppt-1C_B":"6252.388498","40ppt-1C_C":"5757.187769","40ppt4C_A":"3762.67274","40ppt4C_B":"3612.46919","40ppt4C_C":"3597.596677","MediaBlk_ppt32":"0","MediaBlk_ppt40":"0"},{"Metabolite":"Fumaric Acid","32ppt-1C_A":"1078.475536","32ppt-1C_B":"632.071887","32ppt-1C_C":"847.6615919","32ppt4C_A":"906.3160467","32ppt4C_B":"948.2091","32ppt4C_C":"987.6933845","40ppt-1C_A":"851.0465223","40ppt-1C_B":"927.3983303","40ppt-1C_C":"807.0077496","40ppt4C_A":"1857.750615","40ppt4C_B":"1506.929334","40ppt4C_C":"1296.148327","MediaBlk_ppt32":"113586.0898","MediaBlk_ppt40":"156504.3041"},{"Metabolite":"Glucose 6 phosphate","32ppt-1C_A":"8133.395109","32ppt-1C_B":"4908.892141","32ppt-1C_C":"5793.203649","32ppt4C_A":"2361.567735","32ppt4C_B":"2176.584979","32ppt4C_C":"4102.695545","40ppt-1C_A":"5969.648812","40ppt-1C_B":"6183.643549","40ppt-1C_C":"4116.603769","40ppt4C_A":"4754.723912","40ppt4C_B":"2342.236406","40ppt4C_C":"2763.546669","MediaBlk_ppt32":"0","MediaBlk_ppt40":"0"},{"Metabolite":"GMP","32ppt-1C_A":"2245.35876","32ppt-1C_B":"2210.082222","32ppt-1C_C":"1544.809839","32ppt4C_A":"858.6941814","32ppt4C_B":"672.7208023","32ppt4C_C":"985.4606528","40ppt-1C_A":"1041.076709","40ppt-1C_B":"1474.490744","40ppt-1C_C":"1469.892004","40ppt4C_A":"627.7900636","40ppt4C_B":"646.1536894","40ppt4C_C":"424.2393101","MediaBlk_ppt32":"1490.50495","MediaBlk_ppt40":"16920.06661"},{"Metabolite":"Isethionic Acid","32ppt-1C_A":"3225.331263","32ppt-1C_B":"3120.565878","32ppt-1C_C":"3840.465668","32ppt4C_A":"3230.43936","32ppt4C_B":"2960.779245","32ppt4C_C":"2694.32524","40ppt-1C_A":"2716.719258","40ppt-1C_B":"2730.978169","40ppt-1C_C":"2719.035329","40ppt4C_A":"3968.483945","40ppt4C_B":"3189.704633","40ppt4C_C":"2981.343938","MediaBlk_ppt32":"633432.7492","MediaBlk_ppt40":"460560.6315"},{"Metabolite":"Ketoglutaric Acid","32ppt-1C_A":"10055.25594","32ppt-1C_B":"10586.15747","32ppt-1C_C":"9995.005449","32ppt4C_A":"14457.25062","32ppt4C_B":"14892.48785","32ppt4C_C":"14009.07676","40ppt-1C_A":"7615.503371","40ppt-1C_B":"9935.720364","40ppt-1C_C":"9117.740391","40ppt4C_A":"55469.0581","40ppt4C_B":"41094.74765","40ppt4C_C":"47114.54079","MediaBlk_ppt32":"686309","MediaBlk_ppt40":"381871"},{"Metabolite":"Malic Acid","32ppt-1C_A":"25885.36328","32ppt-1C_B":"26438.83164","32ppt-1C_C":"29470.3814","32ppt4C_A":"17033.77169","32ppt4C_B":"14204.50832","32ppt4C_C":"15734.63364","40ppt-1C_A":"14921.43688","40ppt-1C_B":"19709.84008","40ppt-1C_C":"19368.04495","40ppt4C_A":"33894.13544","40ppt4C_B":"26757.87265","40ppt4C_C":"30998.79154","MediaBlk_ppt32":"5452386","MediaBlk_ppt40":"5576339"},{"Metabolite":"NAD","32ppt-1C_A":"4485.297226","32ppt-1C_B":"4202.666909","32ppt-1C_C":"5144.976389","32ppt4C_A":"2080.30693","32ppt4C_B":"1988.523421","32ppt4C_C":"2314.366903","40ppt-1C_A":"2902.137875","40ppt-1C_B":"3383.302523","40ppt-1C_C":"2496.260592","40ppt4C_A":"2800.37298","40ppt4C_B":"2296.087148","40ppt4C_C":"2328.318731","MediaBlk_ppt32":"303","MediaBlk_ppt40":"0"},{"Metabolite":"NADP","32ppt-1C_A":"2210.701783","32ppt-1C_B":"2185.968795","32ppt-1C_C":"2488.545223","32ppt4C_A":"941.7270688","32ppt4C_B":"406.774894","32ppt4C_C":"932.9014698","40ppt-1C_A":"1382.099512","40ppt-1C_B":"1985.909624","40ppt-1C_C":"1089.180892","40ppt4C_A":"774.4173255","40ppt4C_B":"1161.135563","40ppt4C_C":"1094.889728","MediaBlk_ppt32":"8315","MediaBlk_ppt40":"412"},{"Metabolite":"PEP","32ppt-1C_A":"217.5247688","32ppt-1C_B":"477.6124819","32ppt-1C_C":"169.3152924","32ppt4C_A":"1203.262897","32ppt4C_B":"823.7286734","32ppt4C_C":"420.6782798","40ppt-1C_A":"766.0020925","40ppt-1C_B":"624.320716","40ppt-1C_C":"615.857792","40ppt4C_A":"868.0955655","40ppt4C_B":"623.254108","40ppt4C_C":"438.2628399","MediaBlk_ppt32":"0","MediaBlk_ppt40":"328"},{"Metabolite":"Sucrose","32ppt-1C_A":"108.2527623","32ppt-1C_B":"224.9555784","32ppt-1C_C":"143.0574114","32ppt4C_A":"220.4839809","32ppt4C_B":"75.98541294","32ppt4C_C":"160.1613044","40ppt-1C_A":"176.4782868","40ppt-1C_B":"216.4963521","40ppt-1C_C":"49.42474202","40ppt4C_A":"455.9872583","40ppt4C_B":"144.1909943","40ppt4C_C":"298.5633866","MediaBlk_ppt32":"22352.58848","MediaBlk_ppt40":"15075.92414"},{"Metabolite":"Sulfolactic acid","32ppt-1C_A":"831.3973859","32ppt-1C_B":"468.7565288","32ppt-1C_C":"1088.827825","32ppt4C_A":"1078.611068","32ppt4C_B":"792.9825462","32ppt4C_C":"1397.23466","40ppt-1C_A":"279.1883929","40ppt-1C_B":"561.9641403","40ppt-1C_C":"513.1318111","40ppt4C_A":"1645.035968","40ppt4C_B":"1542.51837","40ppt4C_C":"1363.746939","MediaBlk_ppt32":"500880.5501","MediaBlk_ppt40":"190826.2302"},{"Metabolite":"Taurine","32ppt-1C_A":"3319.118666","32ppt-1C_B":"4755.744292","32ppt-1C_C":"3556.810071","32ppt4C_A":"11390.33656","32ppt4C_B":"10806.75736","32ppt4C_C":"11009.43603","40ppt-1C_A":"3073.460343","40ppt-1C_B":"4292.506067","40ppt-1C_C":"3837.621743","40ppt4C_A":"13349.52972","40ppt4C_B":"10736.922","40ppt4C_C":"7878.686724","MediaBlk_ppt32":"290.7021424","MediaBlk_ppt40":"4544.629275"},{"Metabolite":"UDP-glucosamine","32ppt-1C_A":"996.243395","32ppt-1C_B":"961.9031205","32ppt-1C_C":"1067.210316","32ppt4C_A":"479.1524023","32ppt4C_B":"536.2092855","32ppt4C_C":"506.9319543","40ppt-1C_A":"553.7293653","40ppt-1C_B":"1001.561033","40ppt-1C_C":"723.9260715","40ppt4C_A":"1067.581643","40ppt4C_B":"721.0651408","40ppt4C_C":"650.9728097","MediaBlk_ppt32":"275","MediaBlk_ppt40":"0"},{"Metabolite":"UDP-glucose","32ppt-1C_A":"11073.59974","32ppt-1C_B":"10948.97859","32ppt-1C_C":"7839.822012","32ppt4C_A":"887.8455908","32ppt4C_B":"3765.494778","32ppt4C_C":"2860.444203","40ppt-1C_A":"6348.285282","40ppt-1C_B":"7688.048709","40ppt-1C_C":"6503.571165","40ppt4C_A":"2970.300791","40ppt4C_B":"3872.998826","40ppt4C_C":"2244.850453","MediaBlk_ppt32":"0","MediaBlk_ppt40":"0"},{"Metabolite":"Uridine","32ppt-1C_A":"750.3352048","32ppt-1C_B":"723.9096517","32ppt-1C_C":"612.4772975","32ppt4C_A":"1165.083225","32ppt4C_B":"755.9342364","32ppt4C_C":"1288.476864","40ppt-1C_A":"306.9065334","40ppt-1C_B":"716.8559272","40ppt-1C_C":"586.0628761","40ppt4C_A":"2071.6088","40ppt4C_B":"1193.588615","40ppt4C_C":"1136.723565","MediaBlk_ppt32":"7967","MediaBlk_ppt40":"1536"}],

"Metabolites":[{"Metabolite":"Aconitic Acid","quantitated m/z":"173.008615","KEGGNAME":"cis-Aconitate; cis-Aconitic acid","CHEBI":"CHEBI:32805","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00417"},{"Metabolite":"ADP","quantitated m/z":"426.021596","KEGGNAME":"ADP; Adenosine 5'-diphosphate","CHEBI":"CHEBI:16761","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00008"},{"Metabolite":"AMP","quantitated m/z":"346.055262","KEGGNAME":"AMP; Adenosine 5'-monophosphate; Adenylic acid; Adenylate; 5'-AMP; 5'-Adenylic acid; 5'-Adenosine monophosphate; Adenosine 5'-phosphate","CHEBI":"CHEBI:16027","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00020"},{"Metabolite":"Citric Acid","quantitated m/z":"191.01918","KEGGNAME":"Citrate; Citric acid; 2-Hydroxy-1,2,3-propanetricarboxylic acid; 2-Hydroxytricarballylic acid","CHEBI":"CHEBI:30769","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00158"},{"Metabolite":"Cysteic Acid","quantitated m/z":"167.996671","KEGGNAME":"L-Cysteate; L-Cysteic acid; 3-Sulfoalanine; 2-Amino-3-sulfopropionic acid","CHEBI":"CHEBI:17285","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00506"},{"Metabolite":"FAD","quantitated m/z":"784.149317","KEGGNAME":"F.D  Flavin adenine dinucleotide","CHEBI":"CHEBI:16238","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00016"},{"Metabolite":"Fructose 6 phosphate","quantitated m/z":"259.021897","KEGGNAME":"D-Fructose 6-phosphate; D-Fructose 6-phosphoric acid; Neuberg ester","CHEBI":"CHEBI:15946","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00085"},{"Metabolite":"Fumaric Acid","quantitated m/z":"115.003135","KEGGNAME":"Fumarate; Fumaric acid; trans-Butenedioic acid","CHEBI":"CHEBI:18012","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00122"},{"Metabolite":"Glucose 6 phosphate","quantitated m/z":"259.021897","KEGGNAME":"D-Glucose 6-phosphate; Glucose 6-phosphate; Robison ester","CHEBI":"CHEBI:17665","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00092"},{"Metabolite":"GMP","quantitated m/z":"362.050178","KEGGNAME":"GMP; Guanosine 5'-phosphate; Guanosine monophosphate; Guanosine 5'-monophosphate; Guanylic acid","CHEBI":"CHEBI:17345","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00144"},{"Metabolite":"Isethionic Acid","quantitated m/z":"124.990857","KEGGNAME":"2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethane-1-sulfonic acid; Isethionic acid; Isethionate","CHEBI":"CHEBI:1157","MS_method":"HILIC_TQS_Neg","KEGG ID":"C05123"},{"Metabolite":"Ketoglutaric Acid","quantitated m/z":"145.0137","KEGGNAME":"2-Oxoglutarate; Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid","CHEBI":"CHEBI:30915","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00026"},{"Metabolite":"Malic Acid","quantitated m/z":"133.0137","KEGGNAME":"(S)-Malate; L-Malate; L-Apple acid; L-Malic acid; L-2-Hydroxybutanedioic acid; Malate; Malic acid","CHEBI":"CHEBI:6650","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00149"},{"Metabolite":"NAD","quantitated m/z":"662.101304","KEGGNAME":"NAD+; N.D  Nicotinamide adenine dinucleotide; DPN; Diphosphopyridine nucleotide; Nadide; beta-NAD+","CHEBI":"CHEBI:15846","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00003"},{"Metabolite":"NADP","quantitated m/z":"742.067637","KEGGNAME":"NADP+; NADP; Nicotinamide adenine dinucleotide phosphate; beta-Nicotinamide adenine dinucleotide phosphate; TPN; Triphosphopyridine nucleotide; beta-NADP+","CHEBI":"CHEBI:18009","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00006"},{"Metabolite":"PEP","quantitated m/z":"166.974553","KEGGNAME":"Phosphoenolpyruvate; Phosphoenolpyruvic acid; PEP","CHEBI":"CHEBI:18021","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00074"},{"Metabolite":"Sucrose","quantitated m/z":"341.10839","KEGGNAME":"Sucrose; Cane sugar; Saccharose; 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside","CHEBI":"CHEBI:17992","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00089"},{"Metabolite":"Sulfolactic acid","quantitated m/z":"168.980687","KEGGNAME":"3-Sulfolactate","CHEBI":"CHEBI:50519","MS_method":"HILIC_TQS_Neg","KEGG ID":"C16069"},{"Metabolite":"Taurine","quantitated m/z":"124.006841","KEGGNAME":"Taurine; 2-Aminoethanesulfonic acid; Aminoethylsulfonic acid","CHEBI":"CHEBI:15891","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00245"},{"Metabolite":"UDP-glucosamine","quantitated m/z":"606.073753","KEGGNAME":"UDP-N-acetyl-alpha-D-glucosamine; UDP-N-acetyl-D-glucosamine; UDP-N-acetylglucosamine","CHEBI":"CHEBI:16264","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00043"},{"Metabolite":"UDP-glucose","quantitated m/z":"565.047204","KEGGNAME":"UDP-glucose; UDPglucose; UDP-D-glucose; Uridine diphosphate glucose; UDP-alpha-D-glucose","CHEBI":"CHEBI:18066","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00029"},{"Metabolite":"Uridine","quantitated m/z":"243.061713","KEGGNAME":"Uridine","CHEBI":"CHEBI:16704","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00299"}]
}

}