{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002454","ANALYSIS_ID":"AN004004","VERSION":"1","CREATED_ON":"02-08-2024"},

"PROJECT":{"PROJECT_TITLE":"Bloody Mary (BM21)- Serial mixtures of vegetable juice/water and human plasma.","PROJECT_SUMMARY":"Metabolomics holds the promise to measure and quantify small molecules comprehensively in biological systems, and LC-MS (liquid chromatography coupled mass spectrometry) has become the leading technology in the field. Significant challenges still exist in the computational processing of data from LC-MS metabolomic experiments into metabolite features, including provenance and reproducibility of the current software tools. We present here, an experiment designed as serial mixtures of vegetable juice/Water and human plasma at varying ratios, nicknamed “Bloody Mary 21(BM21) to test semi-quantification at –omics scale. A subset of features are expected to have their peak areas correlated with the mixing ratio. This dataset provides an opportunity to be used as benchmark to assess the performance in quantification of processing softwares.","INSTITUTE":"The Jackson Laboratory for Genomic Medicine","LABORATORY":"Shuzhao Li Lab","LAST_NAME":"Siddiqa","FIRST_NAME":"Amnah","ADDRESS":"10 Discovery Dr, Farmington, CT 06032","EMAIL":"amnah.siddiqa@jax.org","PHONE":"4049187223","DOI":"http://dx.doi.org/10.21228/M86Q7N"},

"STUDY":{"STUDY_TITLE":"Bloody Mary (BM21)- Serial mixtures of vegetable juice /water and human plasma.","STUDY_SUMMARY":"Metabolomics holds the promise to measure and quantify small molecules comprehensively in biological systems, and LC-MS (liquid chromatography coupled mass spectrometry) has become the leading technology in the field. Significant challenges still exist in the computational processing of data from LC-MS metabolomic experiments into metabolite features, including provenance and reproducibility of the current software tools. We present here, an experiment designed as serial mixtures of vegetable juice/Water and human plasma at varying ratios, nicknamed “Bloody Mary 21(BM21) to test semi-quantification at –omics scale. A subset of features are expected to have their peak areas correlated with the mixing ratio. This dataset provides an opportunity to be used as benchmark to assess the performance in quantification of processing softwares. Overall, the BM21 experiment included a serial mixture of human plasma (Qstd) and vegetable juice (or water), at the ratio of 1024:1, 256:1, 64:1, 16:1, 4:1, 1:1, 1:4, 1:16, 1:64, 1:256 and 1:1024. Along with the 11 serial mixture samples, 100% vegetable juice and 100% plasma were also included. All samples were analyzed in triplicates.","INSTITUTE":"The Jackson Laboratory for Genomic Medicine","LABORATORY":"Shuzhao Li Lab","LAST_NAME":"Siddiqa","FIRST_NAME":"Amnah","ADDRESS":"10 Discovery Dr, Farmington, CT 06032","EMAIL":"amnah.siddiqa@jax.org","PHONE":"404-9187223","SUBMIT_DATE":"2022-06-27"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
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"Sample ID":"Blank_20211013_001",
"Factors":{"Factor_Dilutionseries":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_20211013_001.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"Blank_20211013_002",
"Factors":{"Factor_Dilutionseries":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_20211013_002.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"Blank_20211013_003.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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{
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{
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"Factors":{"Factor_Dilutionseries":"Blank_Std"},
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{
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},
{
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_081.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_082",
"Factors":{"Factor_Dilutionseries":"Pooled"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_082.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
"Subject ID":"-",
"Sample ID":"MT_20211020_005",
"Factors":{"Factor_Dilutionseries":"Pooled"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_005.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
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{
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"Sample ID":"MT_20211020_006",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_006.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
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{
"Subject ID":"-",
"Sample ID":"MT_20211020_047",
"Factors":{"Factor_Dilutionseries":"Pooled"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_047.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_048",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_048.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
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{
"Subject ID":"-",
"Sample ID":"MT_20211020_081",
"Factors":{"Factor_Dilutionseries":"Pooled"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_081.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_082",
"Factors":{"Factor_Dilutionseries":"Pooled"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_082.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_001",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_001.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_002",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_002.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Subject ID":"-",
"Sample ID":"MT_20211013_003",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_003.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_004",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_004.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Sample ID":"MT_20211013_083",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_083.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Subject ID":"-",
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"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_084.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
"Subject ID":"-",
"Sample ID":"MT_20211020_001",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_001.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
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{
"Subject ID":"-",
"Sample ID":"MT_20211020_002",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_002.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_003",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_003.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_004",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_004.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_083",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_083.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_084",
"Factors":{"Factor_Dilutionseries":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_084.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_009",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(0;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_009.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
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"Sample ID":"MT_20211020_010",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(0;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_010.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
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{
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1024;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_073.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
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{
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1024;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_074.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1024;1)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_075.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1024;1)_rep3"},
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_078.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
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{
"Subject ID":"-",
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;0)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_079.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
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{
"Subject ID":"-",
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;0)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_080.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1024)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_011.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
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{
"Subject ID":"-",
"Sample ID":"MT_20211020_012",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1024)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_012.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_013",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1024)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_013.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_014",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1024)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_014.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1024)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_015.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_016",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1024)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_016.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_029",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;16)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_029.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_030",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;16)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_030.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
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"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;16)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_031.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_032",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;16)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_032.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_033",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;16)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_033.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_034",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;16)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_034.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_041",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_041.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_042",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_042.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_043",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_043.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_044",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_044.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_045",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_045.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_046",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_046.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_017",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;256)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_017.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_018",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;256)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_018.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_019",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;256)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_019.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_020",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;256)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_020.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_021",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;256)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_021.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_022",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;256)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_022.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_035",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;4)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_035.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_036",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;4)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_036.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_037",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;4)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_037.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_038",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;4)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_038.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_039",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;4)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_039.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_040",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(1;4)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_040.raw","Method":"RPNeg","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_055",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(16;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211020_055.raw","Method":"HILICPos","Experiment":"WaterPlasmaMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211020_056",
"Factors":{"Factor_Dilutionseries":"Qstd;H2O(16;1)_rep1"},
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_010.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_073.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_074.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_075.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_076.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_077.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_078.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_079.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_080.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_011.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_012.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_013",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;1024)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_013.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_014.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;1024)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_015.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_016.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_029.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_030.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_031.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_032.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_033.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_034.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_041.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_042.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_043.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;1)_rep2"},
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_045.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_046.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_017",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_017.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Sample ID":"MT_20211013_018",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;256)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_018.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Sample ID":"MT_20211013_019",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;256)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_019.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Sample ID":"MT_20211013_020",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;256)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_020.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Sample ID":"MT_20211013_021",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;256)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_021.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_022",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;256)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_022.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_035.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;4)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_037.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_038.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_039.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_040.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_055.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_056.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_057.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_058.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_059.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_060.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_023.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Sample ID":"MT_20211013_024",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_024.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_025",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(1;64)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_025.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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"Sample ID":"MT_20211013_026",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_026.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_027.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_028",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_028.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_067",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_067.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_068",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_068.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_069",
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_069.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_070.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
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{
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"Sample ID":"MT_20211013_071",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(256;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_071.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_072",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(256;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_072.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_049",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(4;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_049.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_050",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(4;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_050.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_051",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(4;1)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_051.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_052",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(4;1)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_052.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_053",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(4;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_053.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_054",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(4;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_054.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_061",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(64;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_061.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_062",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(64;1)_rep1"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_062.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_063",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(64;1)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_063.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_064",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(64;1)_rep2"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_064.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_065",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(64;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_065.raw","Method":"HILICPos","Experiment":"VegetablejuicePlasamMixture"}
},
{
"Subject ID":"-",
"Sample ID":"MT_20211013_066",
"Factors":{"Factor_Dilutionseries":"Qstd;Veg(64;1)_rep3"},
"Additional sample data":{"RAW_FILE_NAME":"MT_20211013_066.raw","Method":"RPNeg","Experiment":"VegetablejuicePlasamMixture"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Vegetable juice and Commercially Pooled Plasma Sample used.","SAMPLE_TYPE":"Blood (plasma)"},

"TREATMENT":{"TREATMENT_SUMMARY":"None"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"A stepwise dilution (Serial dilution) of vegetable juice and standard pooled human plasma (Qstd) in the opposite direction was used for sample preparation process. Samples were prepared using vegetable juice and Qstd in the ratio of 1024:1, 256:1, 64:1, 16:1, 4:1, 1:1, 1:4, 1:16, 1:64, 1:256 and 1:1024. Along with the 11 serial dilution samples, 100% vegetable juice and 100% plasma were also included as samples. All samples were used in triplicates. Metabolites extraction were carried out by protein precipitation technique 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-tyrosine as spike-in controls. 30 ul of Qstd was taken and 60 ul of extraction solvent was added. Extraction blanks were also prepared to remove features of non-biological origins. All samples were vortexed and incubated with shaking at 1000 rpm for 10 min at 4 ºC followed by centrifugation at 4 ºC for 15 min at 15,000 rpm. The supernatant was transferred into mass spec vials and 2 ul injected into UHPLC-MS."},

"CHROMATOGRAPHY":{"INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Thermo Hypersil GOLD (50 x 2.1mm, 3um)","COLUMN_TEMPERATURE":"45","FLOW_GRADIENT":"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","FLOW_RATE":"0.4 ml/min","SOLVENT_A":"10 mM ammonium acetate in acetonitrile:water (95:5, v/v) with 0.1% acetic acid","SOLVENT_B":"10 mM ammonium acetate in acetonitrile:water (95:5, v/v) with 0.1% acetic acid","CHROMATOGRAPHY_TYPE":"Reversed phase"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Orbitrap ID-X tribrid","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","MS_COMMENTS":"data processing using asari v1.9.2","ION_MODE":"NEGATIVE","MS_RESULTS_FILE":"ST002454_AN004004_Results.txt UNITS:m/z values Has m/z:Yes Has RT:Yes RT units:Seconds"}

}