{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001278","ANALYSIS_ID":"AN002119","VERSION":"1","CREATED_ON":"November 18, 2019, 3:10 pm"},

"PROJECT":{"PROJECT_TITLE":"POAG and Control Aqueous Humor IROA Metabolites from Veterans Affairs Patients","PROJECT_TYPE":"untargeted LC-MS/MS IROA metabolomics","PROJECT_SUMMARY":"We performed high-performance liquid chromatography-tandem mass spectrometry (LC-MS/MS) and Isotopic Ratio Outlier Analysis (IROA) data analysis on aqueous humor patient samples. Samples were collected at asynchronous times.","INSTITUTE":"University of Miami","DEPARTMENT":"Ophthalmology, Bascom Palmer Eye Institute","LABORATORY":"Sanjoy K. Bhattacharya","LAST_NAME":"Bhattacharya","FIRST_NAME":"Sanjoy","ADDRESS":"1638 NW 10th Avenue, Miami, Florida, 33136, USA","EMAIL":"sbhattacharya@med.miami.edu","PHONE":"3054824103","CONTRIBUTORS":"Leila Abdelrahman"},

"STUDY":{"STUDY_TITLE":"POAG and Control Aqueous Humor IROA Metabolites from Veterans Affairs Patients","STUDY_TYPE":"untargeted LC-MS/MS metabolomics IROA","STUDY_SUMMARY":"We performed high-performance liquid chromatography-tandem mass spectrometry (LC-MS/MS) analysis of the metabolome of POAG and Control patients. Samples were collected asynchronously.","INSTITUTE":"University of Miami","DEPARTMENT":"Ophthalmology, Bascom Palmer Eye Institute","LABORATORY":"Sanjoy K. Bhattacharya","LAST_NAME":"Bhattacharya","FIRST_NAME":"Sanjoy","ADDRESS":"1638 NW 10th Avenue, Miami, FL 33136","EMAIL":"SBhattacharya@med.miami.edu","PHONE":"305-482-4103","NUM_GROUPS":"2","TOTAL_SUBJECTS":"41"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"S0001_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G27_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0002_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G29_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0003_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G30_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0004_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G31_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0005_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G33_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0006_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G34_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0007_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G35_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0008_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G36_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0009_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G38_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0010_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G39_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0011_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G40_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0012_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G41_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0013_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G42_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0014_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G43_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0015_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G44_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0016_NEG",
"Factors":{"Factor":"POAG"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"G45_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0017_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N12_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0018_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N14_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0019_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N19_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0020_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N28_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0021_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N29_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0022_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N30_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0023_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N4_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0024_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N55_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0025_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N57_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0026_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N58_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0027_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N59_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0028_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N5_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0029_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N60_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0030_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N61_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0031_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N62_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0032_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N64_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0033_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N65_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0034_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N66_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0035_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N67_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0036_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N68_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0037_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N69_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0038_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N70_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0039_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N72_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0040_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N73_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0041_NEG",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROA2","Data file":"N75_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0001_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G27_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0002_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G29_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0003_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G30_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0004_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G31_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0005_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G33_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0006_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G34_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0007_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G35_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0008_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G36_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0009_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G38_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0010_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G39_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0011_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G40_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0012_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G41_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0013_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G42_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0014_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G43_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0015_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G44_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0016_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"G45_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0017_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N12_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0018_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N14_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0019_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N19_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0020_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N28_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0021_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N29_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0022_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N30_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0023_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N4_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0024_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N55_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0025_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N57_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0026_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N58_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0027_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N59_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0028_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N5_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0029_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N60_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0030_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N61_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0031_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N62_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0032_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N64_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0033_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N65_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0034_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N66_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0035_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N67_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0036_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N68_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0037_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N69_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0038_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N70_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0039_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N72_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0040_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N73_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0041_POS",
"Factors":{"Factor":"Control"},
"Additional sample data":{"TQ sample type":"Sample","Acquisition method":"AHIROAms2","Data file":"N75_pos_IS.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Aqueous Humor samples of VA patients with POAG and Control were taken.","SAMPLE_TYPE":"Eye tissue","COLLECTION_METHOD":"All materials were collected from human donors without identifiers under institutional review board exemption/approval. We acquired 58 aqueous humor (AH) samples from participants at the Veterans Administration (VA) Medical Center (Miami, FL). Patient samples used for 1H-Nuclear Magnetic Resonance (NMR) and Isotopic Ratio Outlier Analysis (IROA) consisted of individuals with POAG (n=23) and non-POAG controls (n=35)."},

"TREATMENT":{"TREATMENT_SUMMARY":"No Treatment"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The 41 samples were prepared for isotopic ratio outlier analysis (IROA). Approximately 800 µL of precipitate solution (8:1:1 Acetonitrile: Methanol: Acetone) was added to the 50 µL of aqueous humor. The metabolites were vortexed and incubated at 4 °C for 30 minutes. This was followed by another incubation period at -20 °C for 1 hour. Each sample was centrifuged at 20,000 x g for 10 minutes at 4 °C (Beckman Microfuge 18) to form a pellet and 375 µL of supernatant was collected. The supernatant was dried in a speed vacuum for approximately 20 minutes or until the sample was fully dry and stored at -20 °C. The IROA internal standard (IROA-IS, IROA technologies) (U-95% 13C) was reconstituted in 1.2 mL of LC-MS grade water. The samples were reconstituted in 25 µL of LC-MS grade water and 10 µL was combined with 20 µL of IROA-IS and subjected to LC-MS/MS analysis. A long-term reference standard (LTRS) was reconstituted in 50 µL of LC-MS grade water and subjected to LC-MS/MS as the first, last, and every 10 samples. Metabolite identification and relative quantification were performed using Clusterfinder Build 3.1.10 (IROA Technologies)."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Accela 600","COLUMN_NAME":"ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)","FLOW_GRADIENT":"s 0-40% solvent B over 10 minutes, 40% solvent B over 10-12 minutes, 60% solvent B over 12-14 minutes, 95% solvent B over 14-20 minutes,100% solvent B over 20-30 minutes","FLOW_RATE":"350 ul/min","COLUMN_TEMPERATURE":"40 C","SOLVENT_A":"Water with 0.1% formic acid (FA)","SOLVENT_B":"Acetonitrile with 0.1 % FA"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"Both Positive and Negative Ion Mode Metabolite identification and relative quantification were performed using Clusterfinder Build 3.1.10 (IROA Technologies). Thermo raw files were converted into mzxml files before importation into the Clusterfinder software. The manufacturer protocols were followed to recognize IROA peak pairs and determine molecular formulas. Metabolites were identified by comparing retention time, molecular formula and molecular ion m/z with the Mass Spectrometry Metabolite Library of Standards (MSMLS, IROA technologies).","MS_RESULTS_FILE":"ST001278_AN002119_Results.txt UNITS:C12:C13 Ratio  Has m/z:Yes Has RT:Yes RT units:Minutes"}

}