{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001480","ANALYSIS_ID":"AN002457","VERSION":"1","CREATED_ON":"September 14, 2020, 4:17 pm"},

"PROJECT":{"PROJECT_TITLE":"Large diversity in nitrogen- and sulfur-containing compatible solute profiles in polar and temperate diatoms","PROJECT_TYPE":"Marine Metabolomics","PROJECT_SUMMARY":"Intense bottom-ice algal blooms, often dominated by diatoms, are an important source of food for grazers, organic matter for export during sea ice melt, and dissolved organic carbon. Sea-ice diatoms have a number of adaptations, including accumulation of compatible solutes, that allow them to inhabit this highly variable environment characterized by extremes in temperature, salinity, and light. In addition to protecting them from extreme conditions, these compounds present a labile, nutrient-rich source of organic matter and include precursors to climate active compounds (e.g. DMS), which are likely regulated with environmental change. Here, intracellular concentrations of 45 metabolites were quantified in three sea-ice diatom species and were compared to two temperate diatom species, with a focus on compatible solutes and free amino acid pools. There was a large diversity of metabolite concentrations between diatoms with no clear pattern identifiable for sea-ice species. Concentrations of some compatible solutes (isethionic acid, homarine) approached 1 M in the sea-ice diatoms, Fragilariopsis cylindrus and Navicula cf. perminuta, but not in the larger sea-ice diatom, Nitzschia lecointei or in the temperate diatom species. The differential use of compatible solutes in sea-ice diatoms suggest different adaptive strategies and highlights which small organic compounds may be important in polar biogeochemical cycles.","INSTITUTE":"University of Washington","DEPARTMENT":"Oceanography","LABORATORY":"Ingalls Lab","LAST_NAME":"Dawson","FIRST_NAME":"Hannah","ADDRESS":"1501 NE Boat Street, Marine Science Building, Room G, Seattle, WA, 98195, USA","EMAIL":"hmdawson@uw.edu","PHONE":"206-543-0744","PUBLICATIONS":"Dawson et al, 2020, Integrative and Comparative Biology"},

"STUDY":{"STUDY_TITLE":"Large diversity in nitrogen- and sulfur-containing compatible solute profiles in polar and temperate diatoms","STUDY_TYPE":"Intracellular metabolites were quantified in diatom species","STUDY_SUMMARY":"Intense bottom-ice algal blooms, often dominated by diatoms, are an important source of food for grazers, organic matter for export during sea ice melt, and dissolved organic carbon. Sea-ice diatoms have a number of adaptations, including accumulation of compatible solutes, that allow them to inhabit this highly variable environment characterized by extremes in temperature, salinity, and light. In addition to protecting them from extreme conditions, these compounds present a labile, nutrient-rich source of organic matter and include precursors to climate active compounds (e.g. DMS), which are likely regulated with environmental change. Here, intracellular concentrations of 45 metabolites were quantified in three sea-ice diatom species and were compared to two temperate diatom species, with a focus on compatible solutes and free amino acid pools. There was a large diversity of metabolite concentrations between diatoms with no clear pattern identifiable for sea-ice species. Concentrations of some compatible solutes (isethionic acid, homarine) approached 1 M in the sea-ice diatoms, Fragilariopsis cylindrus and Navicula cf. perminuta, but not in the larger sea-ice diatom, Nitzschia lecointei or in the temperate diatom species. The differential use of compatible solutes in sea-ice diatoms suggest different adaptive strategies and highlights which small organic compounds may be important in polar biogeochemical cycles.","INSTITUTE":"University of Washington","DEPARTMENT":"Oceanography","LABORATORY":"Ingalls Lab","LAST_NAME":"Dawson","FIRST_NAME":"Hannah","ADDRESS":"1501 NE Boat Street, Marine Science Building, Room G, Seattle, WA, 98195, USA","EMAIL":"hmdawson@uw.edu","PHONE":"206-543-0744","PUBLICATIONS":"Dawson et al, 2020, Integrative and Comparative Biology"},

"SUBJECT":{"SUBJECT_TYPE":"Other","SUBJECT_SPECIES":"Nitzschia lecointei;Fragilariopsis cylindrus;Navicula cf. perminuta;Navicula pelliculosa"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Nl_32ppt-1C_1",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.2756163","Vol_filtered_mL":"70","Replicate":"1","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_32ppt-1C_A 200309_Smp_32ppt-1C_A"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_32ppt-1C_2",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.174789","Vol_filtered_mL":"70","Replicate":"2","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_32ppt-1C_B 200309_Smp_32ppt-1C_"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_32ppt-1C_3",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.1610501","Vol_filtered_mL":"70","Replicate":"3","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_32ppt-1C_C 200309_Smp_32ppt-1C_C"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_32ppt4C_1",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.532752987","Vol_filtered_mL":"70","Replicate":"1","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_32ppt4C_A 200309_Smp_32ppt4C_A"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_32ppt4C_2",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.75542558","Vol_filtered_mL":"70","Replicate":"2","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_32ppt4C_B 200309_Smp_32ppt4C_B"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_32ppt4C_3",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.66524318","Vol_filtered_mL":"70","Replicate":"3","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_32ppt4C_C 200309_Smp_32ppt4C_C"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_41ppt-1C_1",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"41","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.746388756","Vol_filtered_mL":"70","Replicate":"1","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_41ppt-1C_A 200309_Smp_41ppt-1C_A"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_41ppt-1C_2",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"41","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.399316304","Vol_filtered_mL":"70","Replicate":"2","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_41ppt-1C_B 200309_Smp_41ppt-1C_B"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_41ppt-1C_3",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"41","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.657191524","Vol_filtered_mL":"70","Replicate":"3","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_41ppt-1C_C 200309_Smp_41ppt-1C_C"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_41ppt4C_1",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"41","Temp_degC":"4"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.11758985","Vol_filtered_mL":"70","Replicate":"1","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_41ppt4C_A 200309_Smp_41ppt4C_A"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_41ppt4C_2",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"41","Temp_degC":"4"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.310557636","Vol_filtered_mL":"70","Replicate":"2","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_41ppt4C_B 200309_Smp_41ppt4C_B"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_41ppt4C_3",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"41","Temp_degC":"4"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"1.272660153","Vol_filtered_mL":"70","Replicate":"3","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_41ppt4C_C 200309_Smp_41ppt4C_C"}
},
{
"Subject ID":"-",
"Sample ID":"Fc_1",
"Factors":{"Species":"Fragilariopsis cylindrus","Salinity":"31","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.232254","Vol_filtered_mL":"69","Replicate":"1","Type":"Smp","Strain":"CCMP1102","RAW_FILE_NAME":"200309_Smp_Fc_1 200309_Smp_Fc_1"}
},
{
"Subject ID":"-",
"Sample ID":"Fc_2",
"Factors":{"Species":"Fragilariopsis cylindrus","Salinity":"31","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.23529","Vol_filtered_mL":"69","Replicate":"2","Type":"Smp","Strain":"CCMP1102","RAW_FILE_NAME":"200309_Smp_Fc_2 200309_Smp_Fc_2"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_1",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"31","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.51129","Vol_filtered_mL":"69","Replicate":"1","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_Nl_1 200309_Smp_Nl_1"}
},
{
"Subject ID":"-",
"Sample ID":"Nl_2",
"Factors":{"Species":"Nitzschia lecointei","Salinity":"31","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.490314","Vol_filtered_mL":"69","Replicate":"2","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_Nl_2 200309_Smp_Nl_2"}
},
{
"Subject ID":"-",
"Sample ID":"Nperm_1",
"Factors":{"Species":"Navicula cf. perminuta","Salinity":"31","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.203895","Vol_filtered_mL":"69","Replicate":"1","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_Np_1 200309_Smp_Np_1"}
},
{
"Subject ID":"-",
"Sample ID":"Nperm_2",
"Factors":{"Species":"Navicula cf. perminuta","Salinity":"31","Temp_degC":"-1"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.193545","Vol_filtered_mL":"69","Replicate":"2","Type":"Smp","Strain":"NA","RAW_FILE_NAME":"200309_Smp_Np_2 200309_Smp_Np_2"}
},
{
"Subject ID":"-",
"Sample ID":"Npell_1",
"Factors":{"Species":"Navicula pelliculosa","Salinity":"35","Temp_degC":"13"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.6318675","Vol_filtered_mL":"69","Replicate":"1","Type":"Smp","Strain":"CCMP543","RAW_FILE_NAME":"200309_Smp_NpB12SL_AB 200309_Smp_NpB12SL_AB"}
},
{
"Subject ID":"-",
"Sample ID":"Npell_2",
"Factors":{"Species":"Navicula pelliculosa","Salinity":"35","Temp_degC":"13"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.6090975","Vol_filtered_mL":"69","Replicate":"2","Type":"Smp","Strain":"CCMP543","RAW_FILE_NAME":"200309_Smp_NpB12SL_.D 200309_Smp_NpB12SL_CD"}
},
{
"Subject ID":"-",
"Sample ID":"Npell_3",
"Factors":{"Species":"Navicula pelliculosa","Salinity":"35","Temp_degC":"13"},
"Additional sample data":{"Light":"Saturating","Cobalamin":"Replete","Vol_intracellular_µL":"0.59409","Vol_filtered_mL":"69","Replicate":"3","Type":"Smp","Strain":"CCMP543","RAW_FILE_NAME":"200309_Smp_NpB12SL_EF 200309_Smp_NpB12SL_EF"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Axenic cultures of three Antarctic sea-ice diatoms (N. lecointei, N. cf. perminuta, and F. cylindrus) and two temperate diatoms (T. pseudonana and N. pelliculosa) were chosen for study. Cells were harvested during exponential growth onto 47 mm 0.2 µm PTFE filters (Omnipore) using combusted glassware and gentle filtration and stored at –80 °C until extraction. For each biological replicate (n = 2 for Antarctic species, n = 3 for temperate species), two 35 mL cultures were harvested onto each filter . An un-inoculated media blank was prepared and treated in the same manner as samples.","SAMPLE_TYPE":"Cultured diatom cells","STORAGE_CONDITIONS":"Described in summary"},

"TREATMENT":{"TREATMENT_SUMMARY":"Antarctic species were grown at −1°C and a PAR irradiance of 45 𝜇mol photons m−2 s−1 (16:8 light:dark cycle) using cool white lights. Temperate species were grown at 13°C and a PAR irradiance of 120 𝜇mol photons m−-2 s−-1(12:12 light:dark cycle). In both cases, light was saturating. Cultures were grown in artificial seawater (ESAW, salinity 31, for Antarctic species and Instant Ocean, salinity ~35 for temperate species). Cobalamin (vitamin B12) was replete in all cultures. To explore the effect of growth conditions on metabolic profiles using non-metric dimensional scaling analysis, samples were included of N. lecointei grown at temperatures of −1 and 4˚C and salinities of 32 and 41."},

"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. An un-inoculated media blank was prepared and treated in the same manner as the samples.","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":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"See attached protocol."},

"MS_METABOLITE_DATA":{
"Units":"mM (intracellular concentration)",

"Data":[{"Metabolite":"Cysteic Acid","Fc_1":"0.220308128","Fc_2":"0.180471397","Nperm_1":"38.93058894","Nperm_2":"47.73955314","Nl_1":"1.79630068","Nl_2":"2.573834052","Nl_32ppt-1C_1":"0.451618071","Nl_32ppt-1C_2":"0.49157852","Nl_32ppt-1C_3":"0.483654448","Nl_32ppt4C_1":"0.322380339","Nl_32ppt4C_2":"0.257077757","Nl_32ppt4C_3":"0.432169789","Nl_41ppt-1C_1":"0.213342879","Nl_41ppt-1C_2":"0.280651409","Nl_41ppt-1C_3":"0.236813466","Nl_41ppt4C_1":"0.370011503","Nl_41ppt4C_2":"0.276918049","Nl_41ppt4C_3":"0.274553617","Npell_1":"","Npell_2":"","Npell_3":""},{"Metabolite":"DHPS","Fc_1":"","Fc_2":"","Nperm_1":"205.1945008","Nperm_2":"217.5637618","Nl_1":"71.32511869","Nl_2":"80.4518594","Nl_32ppt-1C_1":"34.66824326","Nl_32ppt-1C_2":"33.18666562","Nl_32ppt-1C_3":"41.31862866","Nl_32ppt4C_1":"29.22191195","Nl_32ppt4C_2":"23.47146157","Nl_32ppt4C_3":"32.21356354","Nl_41ppt-1C_1":"32.75438582","Nl_41ppt-1C_2":"40.3458025","Nl_41ppt-1C_3":"35.1679633","Nl_41ppt4C_1":"63.83991191","Nl_41ppt4C_2":"33.39737247","Nl_41ppt4C_3":"34.59442417","Npell_1":"7.191210725","Npell_2":"3.069111334","Npell_3":"2.810251636"},{"Metabolite":"Isethionic Acid","Fc_1":"1036.940614","Fc_2":"909.4273807","Nperm_1":"0.333396755","Nperm_2":"0.188736694","Nl_1":"1.559017281","Nl_2":"0.313406235","Nl_32ppt-1C_1":"0.02400944","Nl_32ppt-1C_2":"0.022469527","Nl_32ppt-1C_3":"0.023298774","Nl_32ppt4C_1":"0.050380358","Nl_32ppt4C_2":"0.044745878","Nl_32ppt4C_3":"0.048401826","Nl_41ppt-1C_1":"","Nl_41ppt-1C_2":"","Nl_41ppt-1C_3":"","Nl_41ppt4C_1":"0.042865604","Nl_41ppt4C_2":"0.035874663","Nl_41ppt4C_3":"0.027861386","Npell_1":"","Npell_2":"","Npell_3":""},{"Metabolite":"L-Pyroglutamic acid","Fc_1":"2.568606578","Fc_2":"2.212950335","Nperm_1":"10.49756325","Nperm_2":"13.55793016","Nl_1":"1.871343159","Nl_2":"2.60337302","Nl_32ppt-1C_1":"0.908882395","Nl_32ppt-1C_2":"0.95367034","Nl_32ppt-1C_3":"1.186045876","Nl_32ppt4C_1":"0.377215007","Nl_32ppt4C_2":"0.386287727","Nl_32ppt4C_3":"0.59671078","Nl_41ppt-1C_1":"0.749597316","Nl_41ppt-1C_2":"0.829637875","Nl_41ppt-1C_3":"0.759777659","Nl_41ppt4C_1":"0.643583351","Nl_41ppt4C_2":"0.418551353","Nl_41ppt4C_3":"0.596552437","Npell_1":"21.11499564","Npell_2":"13.52200313","Npell_3":"12.79691343"},{"Metabolite":"Sucrose","Fc_1":"","Fc_2":"","Nperm_1":"","Nperm_2":"","Nl_1":"","Nl_2":"","Nl_32ppt-1C_1":"0.036684942","Nl_32ppt-1C_2":"","Nl_32ppt-1C_3":"0.043287353","Nl_32ppt4C_1":"0.028184314","Nl_32ppt4C_2":"0.104058566","Nl_32ppt4C_3":"0.040666763","Nl_41ppt-1C_1":"0.135520841","Nl_41ppt-1C_2":"0.041580783","Nl_41ppt-1C_3":"0.052382281","Nl_41ppt4C_1":"0.178537884","Nl_41ppt4C_2":"0.061821958","Nl_41ppt4C_3":"0.28590915","Npell_1":"","Npell_2":"","Npell_3":""},{"Metabolite":"Sulfolactic Acid","Fc_1":"0.003837326","Fc_2":"0.007451488","Nperm_1":"0.004441515","Nperm_2":"0.006770601","Nl_1":"0.036844077","Nl_2":"0.042405272","Nl_32ppt-1C_1":"0.003984052","Nl_32ppt-1C_2":"0.005242126","Nl_32ppt-1C_3":"0.01558195","Nl_32ppt4C_1":"0.030448103","Nl_32ppt4C_2":"0.027774478","Nl_32ppt4C_3":"0.053616041","Nl_41ppt-1C_1":"0.008838588","Nl_41ppt-1C_2":"0.007004662","Nl_41ppt-1C_3":"0.009488644","Nl_41ppt4C_1":"0.061659192","Nl_41ppt4C_2":"0.046209417","Nl_41ppt4C_3":"0.039208448","Npell_1":"","Npell_2":"","Npell_3":""},{"Metabolite":"Taurine","Fc_1":"342.9803485","Fc_2":"341.5099969","Nperm_1":"","Nperm_2":"","Nl_1":"0.53981803","Nl_2":"0.122821752","Nl_32ppt-1C_1":"0.088859694","Nl_32ppt-1C_2":"0.104881747","Nl_32ppt-1C_3":"0.105480207","Nl_32ppt4C_1":"0.378777795","Nl_32ppt4C_2":"0.360269576","Nl_32ppt4C_3":"0.347204642","Nl_41ppt-1C_1":"0.092183839","Nl_41ppt-1C_2":"0.119254789","Nl_41ppt-1C_3":"0.104301346","Nl_41ppt4C_1":"0.43884965","Nl_41ppt4C_2":"0.351090828","Nl_41ppt4C_3":"0.278562739","Npell_1":"","Npell_2":"","Npell_3":""},{"Metabolite":"Trehalose","Fc_1":"","Fc_2":"","Nperm_1":"0.0505798","Nperm_2":"0.064189205","Nl_1":"","Nl_2":"","Nl_32ppt-1C_1":"0.00312502","Nl_32ppt-1C_2":"0.023300023","Nl_32ppt-1C_3":"0.007525223","Nl_32ppt4C_1":"0.005173465","Nl_32ppt4C_2":"0.012639175","Nl_32ppt4C_3":"0.010232693","Nl_41ppt-1C_1":"0.0156806","Nl_41ppt-1C_2":"0.013538649","Nl_41ppt-1C_3":"","Nl_41ppt4C_1":"0.015893105","Nl_41ppt4C_2":"0.012209089","Nl_41ppt4C_3":"0.01632141","Npell_1":"","Npell_2":"","Npell_3":""}],

"Metabolites":[{"Metabolite":"Cysteic Acid","quantitated m/z":"167.996671","KEGG_ID":"C00506","CHEBI":"CHEBI:17285","KEGGNAME":"L-Cysteate; L-Cysteic acid; 3-Sulfoalanine; 2-Amino-3-sulfopropionic acid","MS_method":"HILIC_QE_Neg"},{"Metabolite":"DHPS","quantitated m/z":"155.001422","KEGG_ID":"C19675","CHEBI":"CHEBI:60997","KEGGNAME":"(R)-2,3-Dihydroxypropane-1-sulfonate","MS_method":"HILIC_QE_Neg"},{"Metabolite":"Isethionic Acid","quantitated m/z":"124.990857","KEGG_ID":"C05123","CHEBI":"CHEBI:1157","KEGGNAME":"2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethane-1-sulfonic acid; Isethionic acid; Isethionate","MS_method":"HILIC_QE_Neg"},{"Metabolite":"L-Pyroglutamic acid","quantitated m/z":"128.034768","KEGG_ID":"C01879","CHEBI":"CHEBI:18183","KEGGNAME":"5-Oxoproline; Pidolic acid; Pyroglutamic acid; 5-Pyrrolidone-2-carboxylic acid; Pyroglutamate; 5-Oxo-L-proline; L-Pyroglutamic acid; L-5-Pyrrolidone-2-carboxylic acid","MS_method":"HILIC_QE_Neg"},{"Metabolite":"Sucrose","quantitated m/z":"341.10839","KEGG_ID":"C00089","CHEBI":"CHEBI:17992","KEGGNAME":"Sucrose; Cane sugar; Saccharose; 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside","MS_method":"HILIC_QE_Neg"},{"Metabolite":"Sulfolactic Acid","quantitated m/z":"168.980687","KEGG_ID":"C16069","CHEBI":"CHEBI:50519","KEGGNAME":"3-Sulfolactate","MS_method":"HILIC_QE_Neg"},{"Metabolite":"Taurine","quantitated m/z":"124.006841","KEGG_ID":"C00245","CHEBI":"CHEBI:15891","KEGGNAME":"Taurine; 2-Aminoethanesulfonic acid; Aminoethylsulfonic acid","MS_method":"HILIC_QE_Neg"},{"Metabolite":"Trehalose","quantitated m/z":"341.10839","KEGG_ID":"C01083","CHEBI":"CHEBI:16551","KEGGNAME":"alpha,alpha-Trehalose; alpha,alpha'-Trehalose; Trehalose","MS_method":"HILIC_QE_Neg"}]
}

}