{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001030","ANALYSIS_ID":"AN001689","VERSION":"1","CREATED_ON":"August 8, 2018, 2:40 pm"},

"PROJECT":{"PROJECT_TITLE":"Primary Metabolite CCS Library","PROJECT_TYPE":"Ion Mobility Database","PROJECT_SUMMARY":"Library CCS values for primary metabolites based on purchased analytical standards","INSTITUTE":"Vanderbilt University","DEPARTMENT":"Chemistry","LABORATORY":"McLean Lab","LAST_NAME":"Dodds","FIRST_NAME":"James","ADDRESS":"7330 Stevenson Ct., Nashville, Tennessee, 37235, USA","EMAIL":"james.n.dodds@vanderbilt.edu","PHONE":"6787235637","FUNDING_SOURCE":"NIH NIGMS R01GM092218, NIH NCI 1R03CA222452-01"},

"STUDY":{"STUDY_TITLE":"Untargeted Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility Spectrometry","STUDY_TYPE":"Database Library","STUDY_SUMMARY":"In this work we have established a collision cross section (CCS) library of primary metabolites based on analytical standards in the Mass Spectrometry Metabolite Library of Standards (MSMLS). Using a commercially available ion mobility-mass spectrometer (IM-MS, Agilent 6560), from the 554 unique compounds in the MSMLS plate library we obtained a total of 1246 CCS measurements over a wide range of biochemical classes and adduct types. Resulting data analysis showed that the curated CCS library provides broad molecular coverage of metabolic pathways and highlights intrinsic mass/mobility relationships for specific metabolite superclasses. The separation and characterization of isomeric metabolites were assessed as well as an investigation to determine the analytical separation efficiency in both the mass (m/z) and mobility (CCS/ΔCCS) dimension required for untargeted metabolomic analyses. To further demonstrate the analytical utility of CCS as an additional molecular descriptor, a well characterized biological sample of human plasma serum (NIST 1950) was examined by LC-IM-MS and a detailed analysis of carbohydrate isomers by ion mobility is presented.","INSTITUTE":"Vanderbilt University","DEPARTMENT":"Chemistry","LABORATORY":"McLean Laboratory","LAST_NAME":"Dodds","FIRST_NAME":"James","ADDRESS":"7330 Stevenson Ct., Nashville, Tennessee, 37235, USA","EMAIL":"james.n.dodds@vanderbilt.edu","PHONE":"6787235637"},

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"Sample ID":"CYTIDINE MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"CYTIDINE TRIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"CYTOCHROME C",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"CYTOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"D-ALANINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DECANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEHYDROASCORBATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYADENOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYADENOSINE MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYADENOSINE TRIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYCARNITINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYCHOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYCORTICOSTERONE ACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYCYTIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYCYTIDINE MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYCYTIDINE-DIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYGUANOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYGUANOSINE-MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYRIBOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYURIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYURIDINE TRIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DEOXYURIDINE-MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DESMOSTEROL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DETHIOBIOTIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DGDP",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"D-GLUCURONOLACTONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DGTP",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIACETYL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIAMINOPIMELATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIDECANOYL-GLYCEROPHOSPHOCHOLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIETHANOLAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIETHYL 2-METHYL-3-OXOSUCCINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIHYDROBIOPTERIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIHYDROFOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIHYDROOROTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIHYDROURACIL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIHYDROXYACETONE PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIHYDROXYFUMARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIPALMITOYLGLYCEROL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIPALMITOYL-PHOSPHATIDYLCHOLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DIPALMITOYL-PHOSPHOETHANOLAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"D-MANNOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DOCOSAHEXAENOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DOPAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"D-ORNITHINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"D-RIBOSE 5-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"DTDP-D-GLUCOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"EICOSAPENTAENOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ELAIDATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"EPINEPHRINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ERUCATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ERYTHRITOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ESTRADIOL-17ALPHA",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ETHANOLAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ETHANOLAMINE PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ETHYL 3-INDOLEACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ETHYL 3-UREIDOPROPIONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ETHYLMALONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FAD",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FERULATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FORMAMIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FRUCTOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FRUCTOSE 6-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FRUCTOSE BISPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FUCOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"FUMARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GALACTARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GALACTITOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GALACTOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GALACTOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GALACTOSE 1-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GALACTURONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GAMMA,GAMMA-DIMETHYLALLYL PYROPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GAMMA-AMINOBUTYRATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GAMMA-LINOLENATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GERANYL-PP",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCONOLACTONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCOSAMINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCOSAMINE 6-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCOSAMINE 6-SULFATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCOSE 1-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCOSE 6-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUCURONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUTAMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUTAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUTARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUTARYLCARNITINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLUTATHIONE REDUCED",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCERALDEHYDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCERALDEHYDE 3-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCERATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCEROL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCEROL 3-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCEROL-MYRISTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCERYL TRIMYRISTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCERYL TRIPALMITATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCOCHENODEOXYCHOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCOCHOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCOLALDEHYDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYCOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GLYOXYLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUAIACOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANIDINOACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANIDINOSUCCINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANOSINE DIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANOSINE DIPHOSPHATE MANNOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANOSINE MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"GUANOSINE TRIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HEPTADECANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HEPTANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HEXADECANOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HEXANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HIPPURATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HISTAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HISTIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HISTIDINOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HOMOCYSTEINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HOMOCYSTEINE THIOLACTONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HOMOCYSTINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HOMOGENTISATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HOMOSERINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HOMOVANILLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HYDROQUINONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HYDROXYKYNURENINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HYDROXYPHENYLLACTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HYDROXYPYRUVATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HYPOTAURINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"HYPOXANTHINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOLE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOLE-3-ACETAMIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOLE-3-ACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOLE-3-ETHANOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOLE-3-METHYL ACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOLE-3-PYRUVATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOLEACETALDEHYDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INDOXYL SULFATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INOSINE 5'-DIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INOSINE MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INOSINE TRIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"INOSINE-MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ISOBUTYRATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ISOCITRATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ISOLEUCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ISOPENTENYL PYROPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ITACONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"KETOLEUCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"KYNURENATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"KYNURENINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LACTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LACTOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"L-ALANINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LANOSTEROL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LAURATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LAUROYLCARNITINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"L-CARNITINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"L-DOPA",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LEUCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"L-GULONOLACTONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LINOLEATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LIOTHYRONINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LIPOAMIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LITHOCHOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LITHOCHOLYLTAURINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"L-ORNITHINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"L-TRYPTOPHANAMIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LUMICHROME",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LYSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"LYXOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MALATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MALEAMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MALEATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MALEIMIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MALONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MALTOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MANDELATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MANNITOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MANNOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MANNOSE 6-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MELANIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MELATONIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MELIBIOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MENAQUINONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MERCAPTOPYRUVATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MESO-TARTRATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MESOXALATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHIONINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHIONINE SULFOXIMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYGLUTARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYL 4-AMINOBUTYRATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYL ACETOACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYL GALACTOSIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYL JASMONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYL VANILLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYLGUANIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYLMALONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"METHYLTHIOADENOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MEVALOLACTONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MEVALONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MONOETHYLMALONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MONOMETHYLGLUTARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MYOINOSITOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"MYRISTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N,N,N-TRIMETHYLLYSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N,N-DIMETHYL-1,4-PHENYLENEDIAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N,N-DIMETHYLARGININE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N,N-DIMETHYL-ARGININE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N1-ACETYLSPERMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N6-(DELTA2-ISOPENTENYL)-ADENINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLALANINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLASPARAGINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLASPARTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLCYSTEINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLGALACTOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLGLUCOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLGLUTAMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLGLYCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLLEUCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLMANNOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLMETHIONINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLNEURAMINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLPHENYLALANINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLPROLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLPUTRESCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLSERINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLSEROTONIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ACETYLTRYPTOPHAN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NADP",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NADPH",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-ALPHA-ACETYLLYSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NERVONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-FORMYLGLYCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-FORMYL-L-METHIONINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NICOTINAMIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NICOTINAMIDE MONONUCLEOTIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NICOTINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NICOTINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-METHYLASPARTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-METHYLGLUTAMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"N-METHYLTRYPTAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NONANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NORADRENALINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NORLEUCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NORMETANEPHRINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NORSPERMIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"NORVALINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"O-ACETYLCARNITINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"O-ACETYLSERINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OLEATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OLEOYL-GLYCEROL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OMEGA-HYDROXYDODECANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"O-PHOSPHOETHANOLAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"O-PHOSPHOSERINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OPHTHALMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OROTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"O-SUCCINYL-HOMOSERINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OXALATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OXALOACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OXALOMALATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OXOADIPATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OXOGLUTARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"OXOPROLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PALATINOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PALMITATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PALMITOLEATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PALMITOYLCARNITINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PANTOLACTONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PANTOTHENATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PARAXANTHINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PENTANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PETROSELINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENETHYLAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENYL ACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENYLACETALDEHYDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENYLACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENYLALANINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENYLETHANOLAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHENYLPYRUVATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHOSPHOCREATINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHOSPHOENOLPYRUVATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHOSPHONOACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHOSPHORIBOSYL PYROPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHOSPHORYLCHOLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHOSPHOSERINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"P-HYDROXYPHENYLACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHYLLOQUINONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PHYTATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PICOLINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PIPECOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"P-OCTOPAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PREGNENOLONE SULFATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PRENOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PROLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PROPANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PROPIONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PROTOPORPHYRIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PSICOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PTERIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PURINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PUTRESCINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRAZOLE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRIDOXAL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRIDOXAL-PHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRIDOXAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRIDOXINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRIMIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYROCATECHOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYROGLUTAMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRROLE-2-CARBOXYLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRUVATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"PYRUVIC ALDEHYDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"QUINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"QUINOLINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"QUINOLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RAFFINOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RESORCINOL MONOACETATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RETINOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RETINOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RETINYL PALMITATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RHAMNOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RIBITOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RIBOFLAVIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RIBOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"RIBOSE 1,5-BISPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"ROSMARINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SACCHARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"S-ADENOSYLHOMOCYSTEINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"S-ADENOSYLMETHIONINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SALICYLAMIDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SALICYLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SALSOLINOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SARCOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"S-CARBOXYMETHYLCYSTEINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SEBACATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SELENOCYSTAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SELENOMETHIONINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SERINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SEROTONIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"S-HEXYL-GLUTATHIONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SHIKIMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SORBATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SORBITOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SORBOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SPERMIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SPERMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SPHINGANINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SPHINGOMYELIN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SQUALENE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"STACHYOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"STEARATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SUBERATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SUCCINATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SUCCINATE SEMIALDEHYDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SUCROSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TAGATOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TARTRATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TAURINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TETRAHYDROFOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THEOBROMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THEOPHYLLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THIAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THIAMINE MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THIAMINE PYROPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THIOPURINE S-METHYLETHER",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THIOUREA",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THREONINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THYMIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THYMIDINE-MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THYMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THYROTROPIN RELEASING HORMONE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"THYROXINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRANS-4-HYDROXY-L-PROLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRANS-ACONITATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRANS-CINNAMALDEHYDE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRANS-CINNAMATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRANS-CYCLOHEXANEDIOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TREHALOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRICOSANOATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRIGONELLINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRIMETHYLAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRYPTAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TRYPTOPHAN",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TYRAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"TYROSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URACIL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URACIL 5-CARBOXYLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"UREIDOPROPIONATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE 5'-DIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE DIPHOSPHATE GLUCOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE DIPHOSPHATE GLUCURONIC ACID",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE DIPHOSPHATEGALACTOSE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE DIPHOSPHATE-N-ACETYLGALACTOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE DIPHOSPHATE-N-ACETYLGLUCOSAMINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URIDINE TRIPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"UROCANATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"URSODEOXYCHOLATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"VALINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"VITAMIN D2",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"XANTHINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"XANTHOSINE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"XANTHOSINE-MONOPHOSPHATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"XANTHURENATE",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"XYLITOL",
"Factors":{"SampleType":"Standard"}
},
{
"Subject ID":"-",
"Sample ID":"XYLOSE",
"Factors":{"SampleType":"Standard"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"No Biological Samples, Samples were obtained as analytical standards from Sigma Aldrich supplied by IROA technologies.","SAMPLE_TYPE":"N/a"},

"TREATMENT":{"TREATMENT_SUMMARY":"Samples were diluted with 1:9 MeOH/Water and analyzed with IM-MS by direct injection."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Library of analytical standards. Standards were diluted with 1:9 MeOH/Water and analyzed by IM-MS with direct injection."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"No LC used.","CHROMATOGRAPHY_TYPE":"None (Direct infusion)","INSTRUMENT_NAME":"None","COLUMN_NAME":"none"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 6560 Ion Mobility","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","CAPILLARY_TEMPERATURE":"300 C","CAPILLARY_VOLTAGE":"3500 V","COLLISION_ENERGY":"0 V","DRY_GAS_FLOW":"8 L/min","DRY_GAS_TEMP":"250 C","ION_SOURCE_TEMPERATURE":"300 C","MS_RESULTS_FILE":"ST001030_AN001689_Results.txt UNITS:Exact mass, m/z"}

}