{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001277","ANALYSIS_ID":"AN002118","VERSION":"1","CREATED_ON":"November 18, 2019, 2:47 pm"},

"PROJECT":{"PROJECT_TITLE":"Pseudoexfoliation Syndrome Humor 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) Isotopic Ratio Outlier Analysis of aqueous humor samples from patients with pseudoexfoliation syndrome (PEX).","INSTITUTE":"University of Miami","DEPARTMENT":"Ophthalmology, Bascom Palmer Eye Institute","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":"Pseudoexfoliation Aqueous Humor Metabolites from Veterans Affairs Patients","STUDY_SUMMARY":"We performed high-performance liquid chromatography-tandem mass spectrometry (LC-MS/MS) Isotopic Ratio Outlier Analysis of aqueous humor samples from patients from patients with pseudoefoliation syndrome (PEX).","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":"1","TOTAL_SUBJECTS":"31"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"S001_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X145_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S002_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X154_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S003_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X167_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S004_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X187_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S005_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X188_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S006_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X197_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S007_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X200_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S008_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X219_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S009_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X336_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0010_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X352_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0011_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X359_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0012_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X362_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0013_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X379_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0014_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X406_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0015_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X413_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0016_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X418_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0017_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X423_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0018_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X425_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0019_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X449_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0020_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X459_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0021_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X464_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0022_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X483_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0023_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X485_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0024_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X559_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0025_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X561_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0026_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X562_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0027_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X579_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0028_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X586_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0029_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X598_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0030_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X653_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0031_NEG",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_NEG","Data file":"X655_neg_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S001_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X145_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S002_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X154_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S003_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X167_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S004_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X187_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S005_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X188_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S006_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X197_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S007_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X200_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S008_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X219_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S009_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X336_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0010_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X352_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0011_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X359_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0012_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X362_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0013_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X379_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0014_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X406_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0015_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X413_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0016_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X418_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0017_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X423_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0018_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X425_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0019_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X449_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0020_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X459_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0021_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X464_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0022_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X483_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0023_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X485_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0024_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X559_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0025_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X561_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0026_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X562_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0027_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X579_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0028_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X586_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0029_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X598_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0030_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X653_pos_IS.raw"}
},
{
"Subject ID":"-",
"Sample ID":"S0031_POS",
"Factors":{"Treatment1":"PXE"},
"Additional sample data":{"Acquisition method":"PXE_POS","Data file":"X655_pos_IS.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"All materials were collected from human donors without identifiers under institutional review board exemption/approval. We acquired 31 aqueous humor (AH) samples from participants at the Veterans Administration (VA) Medical Center (Miami, FL). Patient samples used for Isotopic Ratio Outlier Analysis (IROA) consisted of individuals with PEX (n=31).","SAMPLE_TYPE":"Eye tissue","COLLECTION_LOCATION":"1201 NW 16th St, Miami, FL 33125"},

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

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The 31 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."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Accela 600","COLUMN_NAME":"ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)","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":"Samples were ran in positive and negative ion mode Data dependent MS/MS","MS_RESULTS_FILE":"ST001277_AN002118_Results.txt UNITS:C12:C13 Ratio  Has m/z:Yes Has RT:Yes RT units:Minutes"}

}