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"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003109","ANALYSIS_ID":"AN005091","VERSION":"1","CREATED_ON":"February 29, 2024, 8:42 am"},

"PROJECT":{"PROJECT_TITLE":"Evaluation of a python-centric metabolomics data processing pipeline based on Asari.","PROJECT_SUMMARY":"To standardize metabolomics data analysis and facilitate future computational developments, it is essential is have a set of well-defined templates for common data structures. Here we describe a collection of data structures involved in metabolomics data processing and illustrate how they are utilized in a full-featured Python-centric pipeline. We demonstrate the performance of the pipeline, and the details in annotation and quality control using large-scale LC-MS metabolomics and lipidomics data and LC-MS/MS data. Multiple previously published datasets are also reanalyzed to showcase its utility in biological data analysis. This pipeline allows users to streamline data processing, quality control, annotation, and standardization in an efficient and transparent manner. This work fills a major gap in the Python ecosystem for computational metabolomics. The uploaded datasets include previously unreleased datasets used for the evaluation of this pipeline including two large plasma datasets taken from recipients of one of two herpes zoster vaccines, analyzed as 17 separate batches, and a lipidomics dataset collected on a subset of these patients.","INSTITUTE":"Jackson Laboratory for Genomic Medicine","LABORATORY":"Shuzhao Li Laboratory","LAST_NAME":"Joshua","FIRST_NAME":"Mitchell","ADDRESS":"10 Discovery Dr, Farmington CT 06032","EMAIL":"joshua.mitchell@jax.org","PHONE":"8608372474","FUNDING_SOURCE":"NIH grants U01 CA235493 (NCI), R01 AI149746 and AI149746 S1 (NIAID), and UM1 HG012651 (NHGRI).","PUBLICATIONS":"Common data models to streamline metabolomics processing and annotation, and implementation in a Python pipeline (BioRxiv) Joshua Mitchell, Yuanye Chi, Maheshwor Thapa, Zhiqiang Pang, Jianguo Xia, Shuzhao Li; doi: https://doi.org/10.1101/2024.02.13.580048","CONTRIBUTORS":"Joshua Mitchell, Yuanye Chi, Maheshwor Thapa, Shuzhao Li"},

"STUDY":{"STUDY_TITLE":"HZV029 Metabolomics","STUDY_SUMMARY":"In this study, plasma samples were processed using an in-house one phase extraction protocol as previously published (Siddiqa, A., et al., A pilot metabolomic study of drug interaction with the immune response to seasonal influenza vaccination. npj Vaccines, 2023. 8(1): p. 92. ). The resulting extract was then analyzed on a Thermo ScientificTM TranscendTM Duo LX-2 UHPLC system interfaced with high resolution Thermo ScientificTM Orbitrap ID-XTM TribidTM mass spectrometer with a HESI ionization source. This dataset was collected over 17 batches and was used to evaluate the QA/QC metrics produced by the pipeline and resulting MS2 annotations generated from a complimentary AcquireX (deep scan) MS2 dataset were compared to compound discoverer.","INSTITUTE":"Jackson Laboratory for Genomic Medicine","LABORATORY":"Shuzhao Li Laboratory","LAST_NAME":"Joshua","FIRST_NAME":"Mitchell","ADDRESS":"10 Discovery Dr, Farmington CT 06032","EMAIL":"joshua.mitchell@jax.org","PUBLICATIONS":"Common data models to streamline metabolomics processing and annotation, and implementation in a Python pipeline Joshua Mitchell, Yuanye Chi, Maheshwor Thapa, Zhiqiang Pang, Jianguo Xia, Shuzhao Li doi: https://doi.org/10.1101/2024.02.13.580048","PHONE":"8608372474"},

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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_046",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_046.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_047",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_047.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_048",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_048.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_049",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_049.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_050",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_050.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_053",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_053.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_054",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_054.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_055",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_055.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_056",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_056.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_057",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_057.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_058",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_058.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_059",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_059.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_060",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_060.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_061",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_061.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_062",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_062.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_063",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_063.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_064",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_064.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_065",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_065.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_066",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_066.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_067",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_067.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_068",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_068.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_069",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_069.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_070",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_070.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_071",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_071.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_072",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_072.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_073",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_073.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_074",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_074.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_075",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_075.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_076",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_076.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_077",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_077.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_078",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_078.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_079",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_079.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_080",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_080.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_081",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_081.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_082",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_082.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_083",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_083.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_084",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_084.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_085",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_085.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_086",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_086.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_093",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_093.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_094",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_094.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_095",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_095.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_096",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_096.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_097",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_097.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_098",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_098.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_099",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_099.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_100",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_100.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_101",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_101.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_102",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_102.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_103",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_103.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_104",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_104.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_105",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_105.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_106",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_106.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_107",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_107.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_108",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_108.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_109",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_109.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_110",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_110.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_111",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_111.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_112",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_112.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_113",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_113.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_114",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_114.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_115",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_115.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_116",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_116.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_117",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_117.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_118",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_118.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_119",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_119.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_120",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_120.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_121",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_121.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_122",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_122.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_123",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_123.mzML","batch":"17"}
},
{
"Subject ID":"-",
"Sample ID":"raw_batch17_08112021_MT___MT_20210811_124",
"Factors":{"Factor":"unknown","Sample source":"Plasma"},
"Additional sample data":{"RAW_FILE_NAME":"raw_batch17_08112021_MT___MT_20210811_124.mzML","batch":"17"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Deidentified human plasma samples were used for this study: a) commercial Qstd and NIST plasma pool ; b) biosamples (from 1R01AI149746 (NIH-NIAID) samples) plasma, collected through venipuncture.","SAMPLE_TYPE":"Blood (plasma)","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Not applicable."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The plasma samples were thawed in ice. Metabolites extraction were carried out by protein precipitation using extraction solvent, acetonitrile:methanol (8:1, v/v) containing 0.1% formic acid and isotope labelled Trimethyl-13C3]-caffeine, [13C5]-L-glutamic acid, [15N2]-Uracil, [15N,13C5]-L-methionine, [13C6]-D-glucose and [15N]-L-tyrosin as spike-in controls. 30 μl of plasma was taken and 60 μl of extraction solvent was added. All samples were vortexed and incubated with shaking at 1000 rpm for 10 min at 4°C followed by centrifugation at 4°C for 15 min at 15,000 rpm. The supernatant was transferred into mass spec vials and 2 μl injected into UHPLC-MS."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"The chromatographic separations were performed using Thermo ScientificTM TranscendTM Duo LX-2 UHPLC system interfaced with high resolution Thermo ScientificTM Orbitrap ID-XTM TribidTM mass spectrometer with a HESI ionization source, using positive and negative ionization modes. All samples were maintained at 4 °C in the autosampler. Data were acquired using hydrophilic interaction liquid chromatography (HILIC) and reversed phase (RP) column  in parallel both in positive and negative polarities in full scan mode with mass resolution of 120,000. An AccucoreTM−150-Amide HILIC column (2.6 μm, 2.1 mm × 50 mm) embedded with Accucore-150-Amide-HILIC guard column (10 × 2.1 mm, 2.6 μm) (Thermo Fisher Scientific, MA, USA. Cat. 16726-012105) and a Hypersil GOLDTM RP column (3 μm, 2.1 mm × 50 mm) embedded with Hypersil GOLDTM RP guard column (2.1 mm x 10 mm, 3 μm) (Thermo Fisher Scientific, MA, USA. Cat. 25003-012101) maintained at 45 °C were used for chromatographic separation. 10 mM ammonium acetate in acetonitrile:water (95:5, v/v) with 0.1% acetic acid as mobile phase A and 10 mM ammonium acetate in acetonitrile:water (50:50, v/v) with 0.1% acetic acid as mobile phase B were used for HILIC method. 0.1% formic acid in water and 0.1% formic acid in acetonitrile were used as mobile phase A and B respectively for RP acquisition. For HILIC acquisition, following gradient was applied at a flow rate of 0.55 ml/min: 0–0.1 min: 0% B, 0.10–5.0 min: 98% B, and 5 min for cleaning and equilibration of column. For RP column, following gradient was applied at a flow rate of 0.4 ml/min: 0–0.1 min: 0% B, 0.10–1.9 min: 60% B, 1.9–5.0 min: 98% B, and 5 min cleaning and column equilibration. This way the mass spec data for each sample was collected consecutively, carrying only one (either HILIC or RP) eluent to the MS for 5 min, while the other eluent was directed to the waste during washing and re-equilibration.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Thermo Accucore HILIC (100 x 2.1mm,2.6um)","SOLVENT_A":"95% acetonitrile/5% water; 10 mM ammonium acetate; 0.1% acetic acid","SOLVENT_B":"50% acetonitrile/50% water; 10 mM ammonium acetate; 0.1% acetic acid","FLOW_GRADIENT":"0–0.1 min: 0% B, 0.10–5.0 min: 98% B, and 5 min for cleaning and equilibration of column","FLOW_RATE":"0.55 ml/min","COLUMN_TEMPERATURE":"45"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Orbitrap ID-X tribrid","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Mass spectrometry data were collected with the following MS settings: mass range, 80–1000 m/z; spray voltage, 3500 V (ESI + ), 2800 V (ESI−); sheath gas, 45 Arb; auxiliary gas, 20 Arb; sweep gas, 1 Arb; ion transfer tube temperature, 325 °C; vaporizer temperature, 325 °C; full scan mass resolution, 120,000 (MS1); normalized AGC target (%), 25; maximum injection time, 100 ms. Data dependent fragmentation (dd-MS/MS) parameters for each polarity as follows: isolation window (m/z), 1.2; stepped HCD collision energy (%), 20,40,80; dd-MS/MS resolution, 30,000; normalized AGC target (%), 20; maximum injection time (ms), 54; microscan, 1; cycle time (sec), 1.2. A full scan data-dependent MS2 (ddMS2) method was utilized to collect MS2 spectra for identification of compounds.","MS_RESULTS_FILE":"ST003109_AN005091_Results.txt UNITS:peak intensity Has m/z:Yes Has RT:Yes RT units:Seconds"}

}