{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002132","ANALYSIS_ID":"AN003487","VERSION":"1","CREATED_ON":"April 13, 2022, 1:26 pm"},

"PROJECT":{"PROJECT_TITLE":"Optimization of Imputation Strategies for High-Resolution Gas Chromatography-Mass Spectrometry (HR GC-MS) Metabo-lomics Data","PROJECT_SUMMARY":"Gas chromatography-coupled mass spectrometry (GC-MS) has been used in biomedical research to analyze volatile, non-polar, and polar metabolites in a wide array of sample types. Despite advances in technology, missing values are still common in metabolomics datasets and must be properly handled. We evaluated the performance of ten commonly used missing value imputa-tion methods with metabolites analyzed on an HR GC-MS instrument. By introducing missing values into the complete (i.e., data without any missing values) NIST plasma dataset we demon-strate that Random Forest (RF), Glmnet Ridge Regression (GRR), and Bayesian Principal Com-ponent Analysis (BPCA) shared the lowest Root Mean Squared Error (RMSE) in technical repli-cate data. Further examination of these three methods in data from baboon plasma and liver samples demonstrated they all maintained high accuracy. Overall, our analysis suggests that any of the three imputation methods can be applied effectively to untargeted metabolomics datasets with high accuracy. However, it is important to note that imputation will alter the correlation structure of the dataset, and bias downstream regression coefficients and p-values.","INSTITUTE":"Wake Forest School of Medicine","DEPARTMENT":"Department of Internal Medicine","LABORATORY":"Olivier Lab","LAST_NAME":"Ampong","FIRST_NAME":"Isaac","ADDRESS":"Center for Precision Medicine, Department of Internal Medicine, Section on Molecular Medicine, Wake Forest University, Winston-Salem, North Carolina, United States","EMAIL":"iampong@wakehealth.edu","PHONE":"3367162091"},

"STUDY":{"STUDY_TITLE":"Optimization of Imputation Strategies for High-Resolution Gas Chromatography-Mass Spectrometry (HR GC-MS) Metabolomics Data","STUDY_SUMMARY":"Gas chromatography-coupled mass spectrometry (GC-MS) has been used in biomedical research to analyze volatile, non-polar, and polar metabolites in a wide array of sample types. Despite advances in technology, missing values are still common in metabolomics datasets and must be properly handled. We evaluated the performance of ten commonly used missing value imputa-tion methods with metabolites analyzed on an HR GC-MS instrument. By introducing missing values into the complete (i.e., data without any missing values) NIST plasma dataset we demon-strate that Random Forest (RF), Glmnet Ridge Regression (GRR), and Bayesian Principal Com-ponent Analysis (BPCA) shared the lowest Root Mean Squared Error (RMSE) in technical repli-cate data. Further examination of these three methods in data from baboon plasma and liver samples demonstrated they all maintained high accuracy. Overall, our analysis suggests that any of the three imputation methods can be applied effectively to untargeted metabolomics datasets with high accuracy. However, it is important to note that imputation will alter the correlation structure of the dataset, and bias downstream regression coefficients and p-values.","INSTITUTE":"Wake Forest School of Medicine","LAST_NAME":"Ampong","FIRST_NAME":"Isaac","ADDRESS":"Center for Precision Medicine, Department of Internal Medicine, Section on Molecular Medicine, Wake Forest University, Winston-Salem, North Carolina, United States","EMAIL":"iampong@wakehealth.edu","PHONE":"3367162091"},

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},
{
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"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V3_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"V4",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V4_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"V5",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V5_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"V6",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V6_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"V7",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V7_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"V8",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V8_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"V9",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V9_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"V10",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"V10_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"X1",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"X1_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"X2",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"X2_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"X3",
"Factors":{"type":"Nistplasma"},
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},
{
"Subject ID":"-",
"Sample ID":"X4",
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},
{
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},
{
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},
{
"Subject ID":"-",
"Sample ID":"X7",
"Factors":{"type":"Nistplasma"},
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},
{
"Subject ID":"-",
"Sample ID":"X8",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"X8_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"X9",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"X9_mzML"}
},
{
"Subject ID":"-",
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"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"X10_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Y1",
"Factors":{"type":"Nistplasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"Y1_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Y2",
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},
{
"Subject ID":"-",
"Sample ID":"Y3",
"Factors":{"type":"Nistplasma"},
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},
{
"Subject ID":"-",
"Sample ID":"Y4",
"Factors":{"type":"Nistplasma"},
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},
{
"Subject ID":"-",
"Sample ID":"Y5",
"Factors":{"type":"Nistplasma"},
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},
{
"Subject ID":"-",
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},
{
"Subject ID":"-",
"Sample ID":"Y7",
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},
{
"Subject ID":"-",
"Sample ID":"Y8",
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},
{
"Subject ID":"-",
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},
{
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"Sample ID":"Y10",
"Factors":{"type":"Nistplasma"},
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},
{
"Subject ID":"-",
"Sample ID":"11641",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"11641_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"11887",
"Factors":{"type":"baboon plasma"},
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},
{
"Subject ID":"-",
"Sample ID":"12656",
"Factors":{"type":"baboon plasma"},
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},
{
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},
{
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},
{
"Subject ID":"-",
"Sample ID":"13238",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"13238_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"13669",
"Factors":{"type":"baboon plasma"},
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},
{
"Subject ID":"-",
"Sample ID":"13737",
"Factors":{"type":"baboon plasma"},
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},
{
"Subject ID":"-",
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"Factors":{"type":"baboon plasma"},
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},
{
"Subject ID":"-",
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"Factors":{"type":"baboon plasma"},
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},
{
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"Sample ID":"14719",
"Factors":{"type":"baboon plasma"},
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},
{
"Subject ID":"-",
"Sample ID":"14722",
"Factors":{"type":"baboon plasma"},
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},
{
"Subject ID":"-",
"Sample ID":"15027",
"Factors":{"type":"baboon plasma"},
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},
{
"Subject ID":"-",
"Sample ID":"15099",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15099_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15149",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15149_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15400",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15400_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15432",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15432_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15537",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15537_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15636",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15636_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15671",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15671_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15706",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15706_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15727",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15727_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15898",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15898_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"16172",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"16172_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"16215",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"16215_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"16518",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"16518_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"16772",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"16772_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"17000",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"17000_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"17803",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"17803_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"17883",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"17883_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"18463",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"18463_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"18565",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"18565_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"20120",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"20120_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"26392",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"26392_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"26476",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"26476_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"26702",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"26702_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"27948",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"27948_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30226",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"30226_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30325",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"30325_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30623",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"30623_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30628",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"30628_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"AE06",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"AE06_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"BB36",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"BB36_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DK63",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"DK63_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"EF44",
"Factors":{"type":"baboon plasma"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"EF44_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"1_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"2_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"3_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"10",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"10_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"11",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"11_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"12",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"12_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"13",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"13_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"14",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"14_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"15_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"16",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"16_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"17",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"17_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"18",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"18_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"19",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"19_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"20",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"20_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"21",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"21_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"22",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"22_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"23",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"23_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"24",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"24_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"25",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"25_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"26",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"26_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"27",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"27_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"28",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"28_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"29",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"29_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"30_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"31",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"31_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"32",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"32_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"33",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"33_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"34",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"34_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"35",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"35_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"36",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"36_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"37",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"37_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"38",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"38_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"39",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"39_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"40",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"40_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"41",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"41_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"42",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"42_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"43",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"43_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"44",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"44_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"45",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"45_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"46",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"46_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"47",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"47_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"48",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"48_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"49",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"49_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"50",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"50_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"51",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"51_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"52",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"52_mzML"}
},
{
"Subject ID":"-",
"Sample ID":"53",
"Factors":{"type":"baboon liver"},
"Additional sample data":{"treatment":"control","RAW_FILE_NAME":"53_mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"The NIST plasma metabolomics dataset consisted of 150 replicate samples which were bought from commercial vendors. The 12 batched datasets were pooled, aligned, and processed using open source software MS-DIAL (v4.6). The second dataset was generated from metabolic profiling of 45 baboon plasma samples collected from 35 females in the age range of 6-23 years and 10 males in the same age range. All 45 plasma samples were analyzed using an untargeted EI-GC-MS approach as described above. The third dataset consists of another EI-GC-MS analysis of metabolites extracted from 47 liver biopsy samples collected from the same adult healthy baboons as the plasma which included 39 females and 8 males in the age range of 6-23 years.","SAMPLE_TYPE":"Liver"},

"TREATMENT":{"TREATMENT_SUMMARY":"For the baboon study, normal life course baboons were fed control chow diet"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"15 μL of plasma or liver samples were subjected to sequential solvent extraction, once each with 1 mL of acetonitrile: isopropanol: water (3:3:2) and 500 μL of acetonitrile: water (1:1) mixtures at 4°C [14]. An internal standard, adonitol (2 μL from 10 mg/ml stock) was added to each aliquot prior to the extraction. The extracts were dried under vacuum at 4°C prior to chemical derivatization (silylation reactions). Blank tubes without samples, were treated similarly as sample tubes and added to account for background noise and other sources of contamination. Samples and blanks were sequentially derivatized with meth-oxyamine hydrochloride (MeOX) and 1% TMCS in N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) or 1% TMCS containing N-(t-butyldimethylsilyl)-N-methyltrifluoroacetamide (MTBSTFA) as described elsewhere [15]. Briefly, the steps involved addition of 20 μL of MeOX (20 mg mL-1) in pyridine incu-bated at 55°C for 60 min followed by trimethylsilylation at 60°C for 60 min after adding 80 μL MTBSTFA."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Thermo Trace 1310","COLUMN_NAME":"Thermo Scientific Trace GOLD TG-5SIL-MS"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"QTRAP","MS_TYPE":"EI","ION_MODE":"POSITIVE","MS_COMMENTS":"Data acquisition and instrument control were carried out using Xcalibur 4.3 and Trace-Finder 4.1 softwares MS-DIAL"},

"MS_METABOLITE_DATA":{
"Units":"Normalized Peak abundances",

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ibose"},{"metabolite_name":"D_Pos_Allose"},{"metabolite_name":"D_Pos_Galactosamine"},{"metabolite_name":"D_Pos_Galactose"},{"metabolite_name":"D_Pos_Galacturonic_acid"},{"metabolite_name":"D_Pos_Glucosamine"},{"metabolite_name":"D_Pos_Glucose"},{"metabolite_name":"D_Pos_Mannose"},{"metabolite_name":"D_L_alpha_epsilon_Diaminopimelic_acid"},{"metabolite_name":"D_3_Phenyllactic_acid"},{"metabolite_name":"d3_tryptophan"},{"metabolite_name":"d6_cholesterol"},{"metabolite_name":"D_Alanine"},{"metabolite_name":"D_Arabinose_5_phosphate"},{"metabolite_name":"Dehydroisoandrosterone_3_sulfate"},{"metabolite_name":"deoxycholic_acid"},{"metabolite_name":"Deoxycytidine"},{"metabolite_name":"Deoxyguanosine"},{"metabolite_name":"Deoxyribose"},{"metabolite_name":"D_Glucose_6_phosphate"},{"metabolite_name":"D_Glutamine"},{"metabolite_name":"D_homoserine"},{"metabolite_name":"Diaminopimelate"},{"metabolite_name":"Diethanolamine"},{"metabolite_name":"dihydrocholesterol"},{"metabolite_name":"Dihydrouracil"},{"metabolite_name":"dithiothreitol"},{"metabolite_name":"DL_2_3_Diaminopropionic_acid"},{"metabolite_name":"DL_3_4_Dihydroxymandelic_acid"},{"metabolite_name":"DL_beta_Hydroxybutyric_acid"},{"metabolite_name":"DL_Homocysteine"},{"metabolite_name":"DL_Isocitric_acid"},{"metabolite_name":"DL_Malic_acid"},{"metabolite_name":"DL_Norvaline"},{"metabolite_name":"DL_threo_beta_Methylaspartic_acid"},{"metabolite_name":"docosahexaenoic_acid"},{"metabolite_name":"Dopamine"},{"metabolite_name":"D_Ornithine"},{"metabolite_name":"D_Ribose_5_phosphate"},{"metabolite_name":"D_Ribulose_1_5_diphosphate"},{"metabolite_name":"D_Sorbitol_6_phosphate"},{"metabolite_name":"D_Threitol"},{"metabolite_name":"D_Xylulose"},{"metabolite_name":"Elaidic_acid"},{"metabolite_name":"epicatechin"},{"metabolite_name":"epsilon_caprolactam"},{"metabolite_name":"Erythritol"},{"metabolite_name":"Estradiol_17_Alpha"},{"metabolite_name":"ethanol_phosphate"},{"metabolite_name":"ethanolamine"},{"metabolite_name":"Ethyl_3_Ureidopropionate"},{"metabolite_name":"Ethylmalonate"},{"metabolite_name":"Ethylmalonic_acid"},{"metabolite_name":"Ferulic_acid"},{"metabolite_name":"formononetin"},{"metabolite_name":"Fructose"},{"metabolite_name":"Fructose_bisphosphate"},{"metabolite_name":"Fructose_6_phosphate"},{"metabolite_name":"Fumarate"},{"metabolite_name":"Fusaric_acid"},{"metabolite_name":"GABA"},{"metabolite_name":"Galactarate"},{"metabolite_name":"Galactitol"},{"metabolite_name":"galactonic_acid"},{"metabolite_name":"galactose"},{"metabolite_name":"Galacturnonate"},{"metabolite_name":"Gallic_acid"},{"metabolite_name":"gallocatechin"},{"metabolite_name":"gamma_Linolenic_acid"},{"metabolite_name":"Gentisic_acid"},{"metabolite_name":"Gentistic_acid"},{"metabolite_name":"Gluconate"},{"metabolite_name":"gluconic_acid_lactone"},{"metabolite_name":"Gluconolactone"},{"metabolite_name":"glucose"},{"metabolite_name":"Glucose_1_phosphate"},{"metabolite_name":"Glucose_6_phosphate"},{"metabolite_name":"glutamic_acid"},{"metabolite_name":"Glutamine"},{"metabolite_name":"Glutarate"},{"metabolite_name":"Glutarylcarnitine"},{"metabolite_name":"Glyceraldehyde_3_phosphate"},{"metabolite_name":"Glycerate"},{"metabolite_name":"Glyceric_acid"},{"metabolite_name":"Glycerol"},{"metabolite_name":"Glycerol_2_phosphate"},{"metabolite_name":"glycerol_3_galactoside"},{"metabolite_name":"Glycerol_3_phosphate"},{"metabolite_name":"glycerol_alpha_phosphate"},{"metabolite_name":"Glycine"},{"metabolite_name":"Glycolic_acid"},{"metabolite_name":"Gly_Gly"},{"metabolite_name":"Guanidinoacetate"},{"metabolite_name":"guanidinosuccinate"},{"metabolite_name":"Harmaline"},{"metabolite_name":"hexadecylglycerol"},{"metabolite_name":"hexitol"},{"metabolite_name":"hexoside"},{"metabolite_name":"hexuronic_acid"},{"metabolite_name":"Homocysteine"},{"metabolite_name":"Homogenentisic_acid"},{"metabolite_name":"homoglutamine"},{"metabolite_name":"Homoserine"},{"metabolite_name":"Homovanillate"},{"metabolite_name":"hydroxycarbamate"},{"metabolite_name":"Hydroxyphenyllactate"},{"metabolite_name":"Hypotaurine"},{"metabolite_name":"Hypoxanthine"},{"metabolite_name":"ibuprofen"},{"metabolite_name":"Indole_3_Acetaldehyde"},{"metabolite_name":"Indole_3_acetate"},{"metabolite_name":"Indole_3_carboxyaldehyde"},{"metabolite_name":"indole_3_lactate"},{"metabolite_name":"Indoleacetic_acid"},{"metabolite_name":"inosine"},{"metabolite_name":"Isocitrate"},{"metabolite_name":"isohexonic_acid"},{"metabolite_name":"Isoleucine"},{"metabolite_name":"isopentadecanoic_acid"},{"metabolite_name":"isothreonic_acid"},{"metabolite_name":"Kaempferol"},{"metabolite_name":"Ketoisoleucine"},{"metabolite_name":"Ketoleucine"},{"metabolite_name":"Ketovaline"},{"metabolite_name":"kynurenine_"},{"metabolite_name":"L_Neg_Mandelic_acid"},{"metabolite_name":"L_Neg_Phenylalanine"},{"metabolite_name":"L_Neg_Proline"},{"metabolite_name":"L_Pos_Arginine"},{"metabolite_name":"L_Pos_Lysine"},{"metabolite_name":"L_2_Aminobutyric_acid"},{"metabolite_name":"L_5_Oxoproline"},{"metabolite_name":"Lactose"},{"metabolite_name":"L_Alanine"},{"metabolite_name":"L_Ascorbic_acid"},{"metabolite_name":"L_Asparagine"},{"metabolite_name":"lauric_acid"},{"metabolite_name":"Lauroylcarnitine"},{"metabolite_name":"L_Cysteine"},{"metabolite_name":"L_DOPA_"},{"metabolite_name":"Leucine"},{"metabolite_name":"L_Glutamine"},{"metabolite_name":"L_Gulcono_1_4_lactone"},{"metabolite_name":"L_Gulonolactone"},{"metabolite_name":"L_Iditol"},{"metabolite_name":"Linoleic_acid"},{"metabolite_name":"Linolenic_acid"},{"metabolite_name":"L_Isoleucine"},{"metabolite_name":"lithocholic_acid"},{"metabolite_name":"L_Leucine"},{"metabolite_name":"L_Methionine_sulfone"},{"metabolite_name":"L_Norvaline"},{"metabolite_name":"L_Ornithine"},{"metabolite_name":"L_Prolinamide"},{"metabolite_name":"L_Rhamnose"},{"metabolite_name":"L_Serine"},{"metabolite_name":"L_Valine"},{"metabolite_name":"Lysine"},{"metabolite_name":"Malate"},{"metabolite_name":"Maleamic_acid"},{"metabolite_name":"malic_acid"},{"metabolite_name":"Malonate"},{"metabolite_name":"Malonic_acid"},{"metabolite_name":"Maltose"},{"metabolite_name":"Maltotriose"},{"metabolite_name":"Mandelate"},{"metabolite_name":"mannonic_acid"},{"metabolite_name":"Melibiose"},{"metabolite_name":"Menaquinone"},{"metabolite_name":"Mesaconic_acid"},{"metabolite_name":"meso_Erythritol"},{"metabolite_name":"Meso_tartarate"},{"metabolite_name":"methanolphosphate"},{"metabolite_name":"metharbital"},{"metabolite_name":"methionine"},{"metabolite_name":"methionine_sulfoxide"},{"metabolite_name":"Methyl_galactoside"},{"metabolite_name":"Methyl_4_aminobutyrate"},{"metabolite_name":"Methylglutarate"},{"metabolite_name":"methylhexose_nist"},{"metabolite_name":"Methylmalonate"},{"metabolite_name":"Methylmalonic_acid"},{"metabolite_name":"methyltetrahydrophenanthrenone"},{"metabolite_name":"Methylthioadenosine"},{"metabolite_name":"Mevalonate"},{"metabolite_name":"Myoinositol"},{"metabolite_name":"Myricetin"},{"metabolite_name":"Myristic_acid"},{"metabolite_name":"N_N_Dimethylarginine"},{"metabolite_name":"N_Acetylaspartate"},{"metabolite_name":"N_Acetyl_D_glucosamine"},{"metabolite_name":"N_Acetyl_D_glucosamine_6_phosphate"},{"metabolite_name":"N_Acetyl_DL_Valine"},{"metabolite_name":"N_acetyl_D_mannosamine"},{"metabolite_name":"N_acetylgalactosamine"},{"metabolite_name":"n_acetylglutamate"},{"metabolite_name":"N_Acetylleucine"},{"metabolite_name":"N_Acetyl_L_glutamine"},{"metabolite_name":"N_Acetylmethionine"},{"metabolite_name":"N_Acetylneuraminic_acid"},{"metabolite_name":"N_acetylornithine"},{"metabolite_name":"N_Acetylputrescine"},{"metabolite_name":"N_Acetylserine"},{"metabolite_name":"N_alpha_Acetyl_L_Lysine"},{"metabolite_name":"N_alpha_Acetyl_L_ornithine"},{"metabolite_name":"N_Alpha_AcetylLysine"},{"metabolite_name":"N_carbamoylaspartate_"},{"metabolite_name":"N_Carbamoyl_L_Aspartic_acid"},{"metabolite_name":"N_Formyl_L_Methionine"},{"metabolite_name":"Niacinamide"},{"metabolite_name":"Nicotinamide"},{"metabolite_name":"Nicotinic_acid"},{"metabolite_name":"N_Methylaspartate"},{"metabolite_name":"N_Methyl_DL_Alanine"},{"metabolite_name":"N_Methylglutamate"},{"metabolite_name":"Nonadecanoic_acid"},{"metabolite_name":"Noradrenaline"},{"metabolite_name":"Norleucine"},{"metabolite_name":"Normetanephrine"},{"metabolite_name":"Norvaline"},{"metabolite_name":"O_Acetylserine"},{"metabolite_name":"octadecylglycerol"},{"metabolite_name":"Octanoic_acid"},{"metabolite_name":"oleamide_"},{"metabolite_name":"oleic_acid"},{"metabolite_name":"O_Phospho_serine"},{"metabolite_name":"ornithine"},{"metabolite_name":"Orotate"},{"metabolite_name":"o_Toluic_acid"},{"metabolite_name":"oxamic_acid"},{"metabolite_name":"Oxamide"},{"metabolite_name":"Oxoadipate"},{"metabolite_name":"Oxoproline"},{"metabolite_name":"palmitic_acid"},{"metabolite_name":"palmitoleic_acid"},{"metabolite_name":"pelargonic_acid"},{"metabolite_name":"Pentachlorophenol"},{"metabolite_name":"pentono_1_4_lactone"},{"metabolite_name":"Phenanthrene"},{"metabolite_name":"Phenylalanine"},{"metabolite_name":"Phenylpyruvic_acid"},{"metabolite_name":"phosphate"},{"metabolite_name":"phosphoenolpyruvate"},{"metabolite_name":"Phosphonoacetate"},{"metabolite_name":"Phosphoric_acid"},{"metabolite_name":"Phosphorylcholine"},{"metabolite_name":"Phosphoserine"},{"metabolite_name":"p_hydroxylphenyllactic_acid"},{"metabolite_name":"P_Hydroxyphenylacetic_acid"},{"metabolite_name":"phytol"},{"metabolite_name":"piceatannol"},{"metabolite_name":"Podophyllotoxin"},{"metabolite_name":"Proline"},{"metabolite_name":"pseudo_uridine"},{"metabolite_name":"Psicose"},{"metabolite_name":"Purine"},{"metabolite_name":"Putrescine"},{"metabolite_name":"Pylloquinone"},{"metabolite_name":"Pyridoxamine"},{"metabolite_name":"Pyridoxine"},{"metabolite_name":"Pyrocatechol"},{"metabolite_name":"Pyroglutamate"},{"metabolite_name":"pyrophosphate"},{"metabolite_name":"Pyrophosphoric_acid"},{"metabolite_name":"pyrrole_2_carboxylic_acid"},{"metabolite_name":"Quinolinate"},{"me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}

}