{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000133","ANALYSIS_ID":"AN000215","VERSION":"1","CREATED_ON":"08-08-2023"},

"PROJECT":{"PROJECT_TITLE":"1H NMR Metabolomics Study of Metastatic Melanoma in C57BL/6J Mouse Spleen","INSTITUTE":"Pacific Northwest National Laboratory","DEPARTMENT":"Fundamental & Computational Sciences","LAST_NAME":"Hu","FIRST_NAME":"Jianzhi","EMAIL":"jianzhi.hu@pnnl.gov","DOI":"http://dx.doi.org/10.21228/M8B594"},

"STUDY":{"STUDY_TITLE":"1H NMR Metabolomics Study of Metastatic Melanoma in C57BL/6J Mouse Spleen","STUDY_TYPE":"Tissue Extracts Comparison","STUDY_SUMMARY":"Tissue extracts from metastatic melanoma mouse spleen and controls were compared via NMR based metabolomic analysis","INSTITUTE":"Pacific Northwest National Laboratory","DEPARTMENT":"Fundamental & Computational Sciences","LAST_NAME":"Hu","FIRST_NAME":"Jianzhi","EMAIL":"jianzhi.hu@pnnl.gov","SUBMIT_DATE":"2015-01-08"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090","GENOTYPE_STRAIN":"C57BL/6J","SPECIES_GROUP":"Mammal"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"7A10",
"Factors":{"Disease State":"No"}
},
{
"Subject ID":"-",
"Sample ID":"7B10",
"Factors":{"Disease State":"No"}
},
{
"Subject ID":"-",
"Sample ID":"7C10",
"Factors":{"Disease State":"No"}
},
{
"Subject ID":"-",
"Sample ID":"7D10",
"Factors":{"Disease State":"No"}
},
{
"Subject ID":"-",
"Sample ID":"7E 10",
"Factors":{"Disease State":"No"}
},
{
"Subject ID":"-",
"Sample ID":"6A10",
"Factors":{"Disease State":"Yes"}
},
{
"Subject ID":"-",
"Sample ID":"6B10",
"Factors":{"Disease State":"Yes"}
},
{
"Subject ID":"-",
"Sample ID":"6C10",
"Factors":{"Disease State":"Yes"}
},
{
"Subject ID":"-",
"Sample ID":"6D10",
"Factors":{"Disease State":"Yes"}
},
{
"Subject ID":"-",
"Sample ID":"6E 10",
"Factors":{"Disease State":"Yes"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Spleens were dissected and snap-frozen at -80°C before NMR spectroscopy and morphology analysis.","SAMPLE_TYPE":"Tissue"},

"TREATMENT":{"TREATMENT_SUMMARY":"A total of 12 six-week-old C57BL/6J male mice at the age of week-7 the mice were randomly divided into two groups, an experimental group (n=7) that received subcutaneous injection with suspended 105 B16-F10 tumor cells at four flank locations on each leg, and a control group (n=5) that were injected with the same amount of PBS at same places. The animals were fed a standard diet and housed one mouse per cage and maintained in a temperature-controlled room (22-25°C, 45% humidity) on a 12:12h dark-light cycle.  All mice, each of which was weighed weekly, were allowed free access to water and food before being sacrificed by CO2 asphyxiation at the age of fourteen weeks."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Cold Methanol/H2O/Chloroform Extraction","EXTRACTION_METHOD":"Step 1: The pre-weighted intact frozen tissue was homogenized in ice bath after adding 0.25 ml MeOH and 0.053 ml H2O for each sample containing 30 to 60 mg of tissue, followed by vortexing the mixture and then adding 0.125 ml chloroform, vortexing again.  Step 2: 0.125 ml chloroform and 0.125 ml water was added to the sample and then vortexed again, followed by transferring different layers into glass vials separately with syringes after the mixture being left on ice for 15 min and centrifuged at 8000rpm for 2 min at 4°C.  Finally, the solvents were removed by employing lyophilizer (MeOH/H2O layer, hydrophilic metabolites) or by evaporating under dry nitrogen gas (CHCl3 layer, hydrophobic metabolites). The extracts were then stored at -80°C before performing NMR measurements."},

"CHROMATOGRAPHY":[],

"ANALYSIS":{"ANALYSIS_TYPE":"NMR","SOFTWARE_VERSION":"Vnmrj/ 3.2;  Chenomx/7.6"},

"NM":{"INSTRUMENT_NAME":"Varian","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D 1H","FIELD_FREQUENCY_LOCK":"Deuterium","STANDARD_CONCENTRATION":"0.5 mM","SPECTROMETER_FREQUENCY":"600 MHz","NMR_PROBE":"5mm HCN probe with Z axis-gradient","NMR_SOLVENT":"D2O/CDCl3","NMR_TUBE_SIZE":"5mm * 8 in","SHIMMING_METHOD":"Gradient shim","PULSE_SEQUENCE":"PRESAT","WATER_SUPPRESSION":"presat","PULSE_WIDTH":"6.5 us","RECEIVER_GAIN":"60","CHEMICAL_SHIFT_REF_CPD":"TSP-d4","TEMPERATURE":"293 K","NUMBER_OF_SCANS":"8192","DUMMY_SCANS":"2","ACQUISITION_TIME":"1.9137 s","RELAXATION_DELAY":"2","SPECTRAL_WIDTH":"10000 Hz","NUM_DATA_POINTS_ACQUIRED":"38274","LINE_BROADENING":"0.5"},

"NMR_METABOLITE_DATA":{
"Units":"normalized conc. (uM/mg)",

"Data":[{"Metabolite":"2-Aminobutyrate","7A10":"0.8000","7B10":"0.4957","7C10":"0.6266","7D10":"0.7410","7E 10":"0.8453","6A10":"0.7936","6B10":"1.0283","6C10":"1.2403","6D10":"0.9526","6E 10":"1.7103"},{"Metabolite":"2^-Deoxyguanosine","7A10":"0.0098","7B10":"0.0086","7C10":"0.0077","7D10":"0.0180","7E 10":"0.0166","6A10":"0.0560","6B10":"0.0256","6C10":"0.0389","6D10":"0.0368","6E 10":"0.0397"},{"Metabolite":"2-Oxoglutarate","7A10":"0.4918","7B10":"0.3707","7C10":"0.3120","7D10":"0.3417","7E 10":"0.3923","6A10":"0.4544","6B10":"0.4265","6C10":"1.2367","6D10":"0.9579","6E 10":"0.4802"},{"Metabolite":"3-Hydroxybutyrate","7A10":"0.1574","7B10":"0.2457","7C10":"0.1765","7D10":"0.1942","7E 10":"0.2127","6A10":"0.1408","6B10":"0.1188","6C10":"0.2085","6D10":"0.1526","6E 10":"0.2421"},{"Metabolite":"3-Hydroxyisobutyrate","7A10":"0.0525","7B10":"0.1164","7C10":"0.0332","7D10":"0.0468","7E 10":"0.0718","6A10":"0.0464","6B10":"0.0715","6C10":"0.0989","6D10":"0.0763","6E 10":"0.0675"},{"Metabolite":"Acetate","7A10":"0.9082","7B10":"2.1034","7C10":"0.9309","7D10":"1.2230","7E 10":"1.1713","6A10":"0.6320","6B10":"2.2942","6C10":"1.1484","6D10":"1.2316","6E 10":"1.4365"},{"Metabolite":"Adenosine","7A10":"0.0164","7B10":"0.0129","7C10":"0.0358","7D10":"0.0144","7E 10":"0.0055","6A10":"0.0192","6B10":"0.0162","6C10":"0.0247","6D10":"0.0316","6E 10":"0.0238"},{"Metabolite":"ADP","7A10":"0.0328","7B10":"0.0517","7C10":"0.0767","7D10":"0.0612","7E 10":"0.0580","6A10":"0.0736","6B10":"0.0621","6C10":"0.0742","6D10":"0.0263","6E 10":"0.0198"},{"Metabolite":"Alanine","7A10":"7.0033","7B10":"6.9698","7C10":"4.3964","7D10":"7.0360","7E 10":"5.6796","6A10":"8.2304","6B10":"9.5331","6C10":"13.2792","6D10":"11.2658","6E 10":"14.6111"},{"Metabolite":"Alloisoleucine","7A10":"1.3934","7B10":"1.9353","7C10":"1.3708","7D10":"2.2698","7E 10":"2.1713","6A10":"1.2608","6B10":"1.7449","6C10":"3.2968","6D10":"2.0000","6E 10":"3.4563"},{"Metabolite":"AMP","7A10":"0.0197","7B10":"0.0043","7C10":"0.0102","7D10":"0.0072","7E 10":"0.0193","6A10":"0.0576","6B10":"0.0499","6C10":"0.0283","6D10":"0.0289","6E 10":"0.0278"},{"Metabolite":"Arginine","7A10":"3.8721","7B10":"3.4052","7C10":"2.6573","7D10":"3.6223","7E 10":"4.5552","6A10":"2.5968","6B10":"2.1633","6C10":"5.0989","6D10":"4.8921","6E 10":"6.4563"},{"Metabolite":"Asparagine","7A10":"2.0230","7B10":"2.0129","7C10":"1.2864","7D10":"2.0180","7E 10":"1.5083","6A10":"2.2320","6B10":"2.5047","6C10":"4.0989","6D10":"4.1368","6E 10":"4.6667"},{"Metabolite":"Aspartate","7A10":"10.9016","7B10":"9.4655","7C10":"7.8849","7D10":"10.2482","7E 10":"10.2597","6A10":"6.2272","6B10":"6.1228","6C10":"7.3781","6D10":"6.7105","6E 10":"8.0198"},{"Metabolite":"ATP","7A10":"0.1607","7B10":"0.1336","7C10":"0.1739","7D10":"0.1799","7E 10":"0.1630","6A10":"0.0960","6B10":"0.0742","6C10":"0.0530","6D10":"0.0974","6E 10":"0.0913"},{"Metabolite":"Benzoate","7A10":"0.0557","7B10":"0.0517","7C10":"0.0281","7D10":"0.0540","7E 10":"0.0414","6A10":"0.0288","6B10":"0.0243","6C10":"0.0777","6D10":"0.0526","6E 10":"0.0278"},{"Metabolite":"Betaine","7A10":"0.4525","7B10":"0.1983","7C10":"0.2379","7D10":"0.3849","7E 10":"0.3122","6A10":"0.6464","6B10":"0.5560","6C10":"0.2756","6D10":"0.2842","6E 10":"0.8532"},{"Metabolite":"Choline","7A10":"1.6787","7B10":"1.0819","7C10":"0.9668","7D10":"1.1619","7E 10":"1.0497","6A10":"1.2944","6B10":"0.7112","6C10":"2.0424","6D10":"1.7763","6E 10":"4.0595"},{"Metabolite":"Citrate","7A10":"0.3803","7B10":"0.4741","7C10":"0.3223","7D10":"0.4173","7E 10":"0.4945","6A10":"0.7840","6B10":"0.6140","6C10":"0.5053","6D10":"0.4500","6E 10":"0.5079"},{"Metabolite":"Creatine","7A10":"0.5475","7B10":"0.3276","7C10":"0.3197","7D10":"0.5036","7E 10":"0.4669","6A10":"0.2592","6B10":"0.2186","6C10":"0.4276","6D10":"0.2684","6E 10":"0.4127"},{"Metabolite":"Creatine phosphate","7A10":"0.4131","7B10":"0.5302","7C10":"0.2199","7D10":"0.1978","7E 10":"0.1492","6A10":"0.3200","6B10":"0.2767","6C10":"0.7774","6D10":"0.6974","6E 10":"0.9246"},{"Metabolite":"Creatinine","7A10":"0.6787","7B10":"0.5776","7C10":"0.5550","7D10":"0.5108","7E 10":"0.4696","6A10":"0.4208","6B10":"0.1242","6C10":"0.5300","6D10":"0.3974","6E 10":"0.5397"},{"Metabolite":"Cytidine","7A10":"0.7508","7B10":"0.6552","7C10":"0.3325","7D10":"0.4281","7E 10":"0.3039","6A10":"0.0848","6B10":"0.0715","6C10":"0.6042","6D10":"0.2684","6E 10":"0.8135"},{"Metabolite":"dCTP","7A10":"0.0787","7B10":"0.0603","7C10":"0.0384","7D10":"0.0612","7E 10":"0.0663","6A10":"0.1264","6B10":"0.1336","6C10":"0.1979","6D10":"0.1211","6E 10":"0.1905"},{"Metabolite":"DSS-d6 (Chemical Shape Indicator)","7A10":"16.3738","7B10":"21.5603","7C10":"12.8056","7D10":"17.9748","7E 10":"13.8011","6A10":"8.0032","6B10":"6.7476","6C10":"17.6926","6D10":"13.1526","6E 10":"19.8214"},{"Metabolite":"dTTP","7A10":"0.0262","7B10":"0.0216","7C10":"0.0307","7D10":"0.0144","7E 10":"0.0166","6A10":"0.0320","6B10":"0.0189","6C10":"0.0212","6D10":"0.0211","6E 10":"0.0357"},{"Metabolite":"Ethanol","7A10":"5.5213","7B10":"2.8793","7C10":"0.9003","7D10":"1.5935","7E 10":"2.4199","6A10":"3.0016","6B10":"2.5641","6C10":"3.9117","6D10":"1.0921","6E 10":"3.9127"},{"Metabolite":"Ethanolamine","7A10":"1.4557","7B10":"1.2543","7C10":"0.7801","7D10":"1.2518","7E 10":"1.0110","6A10":"0.8048","6B10":"0.6788","6C10":"1.6325","6D10":"1.5605","6E 10":"2.5317"},{"Metabolite":"Formate","7A10":"1.0459","7B10":"0.9871","7C10":"0.4476","7D10":"1.0755","7E 10":"0.6188","6A10":"0.4832","6B10":"0.1984","6C10":"0.9293","6D10":"0.6658","6E 10":"0.7540"},{"Metabolite":"Fucose","7A10":"0.2197","7B10":"0.2759","7C10":"0.2302","7D10":"0.2410","7E 10":"0.2569","6A10":"0.2144","6B10":"0.1808","6C10":"0.4028","6D10":"0.4579","6E 10":"0.1190"},{"Metabolite":"Fumarate","7A10":"0.0885","7B10":"0.0948","7C10":"0.0895","7D10":"0.0899","7E 10":"0.0608","6A10":"0.0944","6B10":"0.1323","6C10":"0.0883","6D10":"0.0947","6E 10":"0.1270"},{"Metabolite":"Glucose","7A10":"6.8557","7B10":"3.9871","7C10":"4.6138","7D10":"4.6942","7E 10":"4.1298","6A10":"4.7104","6B10":"5.2321","6C10":"6.4240","6D10":"4.4158","6E 10":"5.2262"},{"Metabolite":"Glutamate","7A10":"14.0393","7B10":"14.7500","7C10":"11.5806","7D10":"14.7374","7E 10":"13.5083","6A10":"8.8592","6B10":"8.1903","6C10":"9.8975","6D10":"9.9237","6E 10":"10.4167"},{"Metabolite":"Glutamine","7A10":"5.2557","7B10":"4.1767","7C10":"3.4220","7D10":"5.0899","7E 10":"4.9144","6A10":"3.2928","6B10":"3.5682","6C10":"6.5018","6D10":"5.8000","6E 10":"7.7500"},{"Metabolite":"Glutathione","7A10":"1.2623","7B10":"1.6164","7C10":"1.8056","7D10":"1.8381","7E 10":"1.7348","6A10":"3.0384","6B10":"3.1215","6C10":"2.1802","6D10":"2.3079","6E 10":"1.8571"},{"Metabolite":"Glycerol","7A10":"1.0557","7B10":"0.7672","7C10":"1.7494","7D10":"0.8201","7E 10":"1.5221","6A10":"0.4560","6B10":"0.3846","6C10":"0.8304","6D10":"0.9342","6E 10":"1.9563"},{"Metabolite":"Glycine","7A10":"8.2525","7B10":"8.2974","7C10":"4.8465","7D10":"7.4137","7E 10":"5.2182","6A10":"8.3936","6B10":"9.4804","6C10":"14.3428","6D10":"12.9342","6E 10":"15.2579"},{"Metabolite":"GTP","7A10":"0.0164","7B10":"0.0129","7C10":"0.0153","7D10":"0.0108","7E 10":"0.0166","6A10":"0.0336","6B10":"0.0283","6C10":"0.0424","6D10":"0.0447","6E 10":"0.0437"},{"Metabolite":"Histamine","7A10":"0.1016","7B10":"0.1293","7C10":"0.1355","7D10":"0.1439","7E 10":"0.1050","6A10":"0.2400","6B10":"0.2024","6C10":"0.2332","6D10":"0.1868","6E 10":"0.2262"},{"Metabolite":"Histidine","7A10":"0.4721","7B10":"0.4957","7C10":"0.2864","7D10":"0.4424","7E 10":"0.2818","6A10":"0.3312","6B10":"0.3941","6C10":"0.9258","6D10":"0.8737","6E 10":"1.2460"},{"Metabolite":"Hypoxanthine","7A10":"1.3672","7B10":"1.8448","7C10":"1.3018","7D10":"1.5791","7E 10":"1.1851","6A10":"1.4960","6B10":"1.1417","6C10":"1.8799","6D10":"1.7158","6E 10":"1.0556"},{"Metabolite":"Inosine","7A10":"0.2098","7B10":"0.2845","7C10":"0.9923","7D10":"0.5683","7E 10":"1.0691","6A10":"0.8096","6B10":"0.8974","6C10":"0.3675","6D10":"0.1763","6E 10":"0.2341"},{"Metabolite":"Isobutyrate","7A10":"1.1934","7B10":"1.3491","7C10":"0.8133","7D10":"1.3993","7E 10":"1.0994","6A10":"0.9904","6B10":"1.1255","6C10":"2.8869","6D10":"2.2132","6E 10":"3.0317"},{"Metabolite":"Isocitrate","7A10":"4.4328","7B10":"3.1379","7C10":"4.5882","7D10":"5.2842","7E 10":"4.7431","6A10":"3.2656","6B10":"1.7233","6C10":"4.0601","6D10":"3.9553","6E 10":"4.5317"},{"Metabolite":"Isoleucine","7A10":"2.8689","7B10":"3.2069","7C10":"1.9923","7D10":"3.3129","7E 10":"2.5801","6A10":"2.2352","6B10":"2.6397","6C10":"6.6290","6D10":"5.1605","6E 10":"7.0159"},{"Metabolite":"Lactate","7A10":"12.6426","7B10":"12.5862","7C10":"10.6189","7D10":"18.1511","7E 10":"18.1215","6A10":"17.5152","6B10":"17.1120","6C10":"13.5336","6D10":"17.0421","6E 10":"19.9960"},{"Metabolite":"Leucine","7A10":"1.1016","7B10":"1.3448","7C10":"0.8926","7D10":"1.2446","7E 10":"0.7900","6A10":"1.3744","6B10":"1.2591","6C10":"2.6148","6D10":"2.4053","6E 10":"2.2183"},{"Metabolite":"Lysine","7A10":"3.3246","7B10":"3.9957","7C10":"2.6215","7D10":"3.0108","7E 10":"2.2652","6A10":"2.4144","6B10":"3.2794","6C10":"6.6714","6D10":"6.0526","6E 10":"7.3889"},{"Metabolite":"Malate","7A10":"1.7082","7B10":"1.4310","7C10":"1.7596","7D10":"1.4460","7E 10":"1.5000","6A10":"2.9440","6B10":"2.4899","6C10":"2.3640","6D10":"2.4289","6E 10":"2.1389"},{"Metabolite":"Methanol","7A10":"27.7934","7B10":"11.9009","7C10":"16.8210","7D10":"20.6871","7E 10":"16.4972","6A10":"39.4432","6B10":"13.0769","6C10":"22.3039","6D10":"13.6658","6E 10":"19.7857"},{"Metabolite":"Methionine","7A10":"1.3377","7B10":"1.6767","7C10":"1.0818","7D10":"1.7698","7E 10":"1.3122","6A10":"1.1504","6B10":"1.3779","6C10":"2.4523","6D10":"2.2658","6E 10":"2.8016"},{"Metabolite":"myo-Inositol","7A10":"4.1344","7B10":"3.5690","7C10":"3.3427","7D10":"5.0072","7E 10":"3.7376","6A10":"1.6304","6B10":"1.5709","6C10":"5.1166","6D10":"4.8158","6E 10":"5.7540"},{"Metabolite":"Niacinamide","7A10":"0.4000","7B10":"0.3621","7C10":"0.3811","7D10":"0.4173","7E 10":"0.3729","6A10":"0.3232","6B10":"0.2726","6C10":"0.3110","6D10":"0.2921","6E 10":"0.3175"},{"Metabolite":"O-Phosphocholine","7A10":"0.6689","7B10":"1.0043","7C10":"0.3939","7D10":"0.5827","7E 10":"0.4392","6A10":"0.6176","6B10":"0.3279","6C10":"1.1661","6D10":"0.7526","6E 10":"0.8175"},{"Metabolite":"O-Phosphoethanolamine","7A10":"10.1541","7B10":"8.6336","7C10":"7.9386","7D10":"9.4892","7E 10":"9.6934","6A10":"3.9568","6B10":"5.3036","6C10":"5.3534","6D10":"4.8447","6E 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