{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002029","ANALYSIS_ID":"AN003299","VERSION":"1","CREATED_ON":"December 22, 2021, 11:51 am"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics Analysis of Blood Plasma and Stool from Six Week Flaxseed Dietary Intervention in Postmenopausal Women","PROJECT_SUMMARY":"Samples were taken before and after 6 weeks of flaxseed dietary intervention. Serum and fecal metabolomics were performed to characterize the metabolomic profiles of serum and stool metabolites pre- and post-intervention.","INSTITUTE":"UC Davis","LAST_NAME":"folz","FIRST_NAME":"jake","ADDRESS":"451 Health Science Drive","EMAIL":"jfolz@ucdavis.edu","PHONE":"7155636311"},

"STUDY":{"STUDY_TITLE":"Metabolomics Analysis of Blood Plasma and Stool from Six Week Flaxseed Dietary Intervention in Postmenopausal Women (Serum/Bile acids)","STUDY_SUMMARY":"Samples were taken before and after 6 weeks of flaxseed dietary intervention. Serum and fecal metabolomics were performed to characterize the metabolomic profiles of serum and stool metabolites pre- and post-intervention.","INSTITUTE":"UC Davis","LAST_NAME":"folz","FIRST_NAME":"jake","ADDRESS":"451 Health Science Drive","EMAIL":"jfolz@ucdavis.edu","PHONE":"7155636311"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
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"Sample ID":"RS-01550847",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(77).wiff"}
},
{
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"Sample ID":"RS-01562406",
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"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(118).wiff"}
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{
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"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(92).wiff"}
},
{
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"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(103).wiff"}
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{
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"Sample ID":"RS-01586081",
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{
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{
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{
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{
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"Sample ID":"RS-02353973",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(364).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02505087",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(355).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02583622",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(412).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02613837",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(357).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02620835",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(408).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02621406",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(391).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02622790",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(351).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02625987",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(433).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02636604",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(445).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02637671",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(366).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02667585",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(440).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02672335",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(438).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02673059",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(404).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02674499",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(447).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02681304",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(359).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02686740",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(422).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02710755",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(377).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02721185",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(441).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02721339",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(416).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02724209",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(421).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02729762",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(411).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02731725",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(356).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02734075",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(389).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02734836",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(448).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02744983",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(410).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02750161",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(454).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02755964",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(452).wiff"}
},
{
"Subject ID":"-",
"Sample ID":"RS-02756003",
"Factors":{"Treatment (pre-post)":"Pre-intervention"},
"Additional sample data":{"RAW_FILE_NAME":"Unpacked_From_MX453016 McCann BA(451).wiff"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were taken before and after 6 weeks of flaxseed dietary intervention. Serum and fecal metabolomics were performed to characterize the metabolomic profiles of serum and stool metabolites pre- and post-intervention.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"Samples were taken before and after 6 weeks of flaxseed dietary intervention. Serum and fecal metabolomics were performed to characterize the metabolomic profiles of serum and stool metabolites pre- and post-intervention."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Extraction is carried out using a bi-phasic solvent system of cold methanol, methyl tert-butyl ether (MTBE), and water. In more detail, cold methanol (225 µL is added to a 5mg tissue sample aliquot, which is placed into a 1.5 mL Eppendorf tube. Then, 750 µL of cold MTBE is added, followed by vortexing for 10 s. and shaking for 6 min. at 4ºC. Phase separation is induced by adding 188 µL of mass spec-grade water. After vortexing for 20 s. the sample is centrifuged at 14,000 rpm for 2 min. The upper organic phase is collected in two 300 µL aliquots for lipid analysis polar layer is collected in two 125 µL aliquots for HILIC analysis. One is stored at -20ºC as a backup and the other is evaporated to dryness in a SpeedVac. Dried extracts are resuspended in acetonitrile."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Vanquish","COLUMN_NAME":"Waters Acquity BEH C18 (100 x 2mm, 1.7um)"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 6500+","INSTRUMENT_TYPE":"Ion trap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Extracts were analyzed by liquid chromatography (Waters ACQUITY UPLC I-Class system) coupled to a Sciex 6500+ QTRAP hybrid, triple quadrupole linear ion trap mass spectrometer. 5 µL of each extract was injected. Scheduled multiple reaction monitoring (MRM) was performed with optimized collision energies, de-clustering potentials, and collision cell exit potentials for individual analyte. A LC-MRM targeted method was used to analyze both bile acids and steroids with positive and negative polarity switching. Oxylipins were analyzed in another LC-MRM method in negative ionization mode only. All analytes were quantified against 6-point calibration curves using internal standards. Turbo Spray Ion Source parameters are: curtain gas (CUR) 25 psi, nebulizer gas (GS1) 50 psi, turbo-gas (GS2) 50 psi, electrospray voltage −4.5 kV/+3 kV, and source temperature 525 ◦C. Nitrogen was used as the collision gas. Software Analyst 1.6.3 and MultiQuant 3.0.2 (AB Sciex) were used for data acquisition and quantification. MRM transitions for the analytes are provided in the supplementary Tables S8 and S9."},

"MS_METABOLITE_DATA":{
"Units":"nM",

"Data":[{"Metabolite":"Tauro-ω-Muricholic 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"Metabolites":[{"Metabolite":"Tauro-ω-Muricholic acid","KEGG":"No result","pubchem":"No result","ret time":"3.53","m/z":"514.2843934"},{"Metabolite":"Tauro-α-Muricholic acid","KEGG":"No result","pubchem":"168408","ret time":"3.77","m/z":"514.2843934"},{"Metabolite":"Tauro-β-Muricholic acid","KEGG":"No result","pubchem":"21124703","ret time":"3.92","m/z":"514.2843934"},{"Metabolite":"Tauroursodeoxycholic acid","KEGG":"C16868","pubchem":"9848818","ret time":"6.15","m/z":"498.2894834"},{"Metabolite":"Taurocholic acid","KEGG":"No result","pubchem":"6675","ret time":"6.47","m/z":"514.2843934"},{"Metabolite":"ω-Muricholic acid","KEGG":"C17727","pubchem":"5283851","ret time":"7.69","m/z":"407.2802934"},{"Metabolite":"Glycoursodeoxycholic acid","KEGG":"No result","pubchem":"12310288","ret time":"7.81","m/z":"448.3068434"},{"Metabolite":"Glycohyodeoxycholic acid","KEGG":"No result","pubchem":"114611","ret time":"7.98","m/z":"448.3068434"},{"Metabolite":"α-Muricholic acid","KEGG":"No result","pubchem":"119473","ret time":"8.04","m/z":"407.2802934"},{"Metabolite":"Glycocholic acid","KEGG":"C01921","pubchem":"10140","ret time":"8.01","m/z":"464.3017634"},{"Metabolite":"β-Muricholic acid","KEGG":"C17726","pubchem":"5283853","ret time":"8.43","m/z":"407.2802934"},{"Metabolite":"Taurochenodeoxycholic acid","KEGG":"C05465","pubchem":"387316","ret time":"8.87","m/z":"498.2894834"},{"Metabolite":"Taurodeoxycholic acid","KEGG":"No result","pubchem":"2733768","ret time":"9.55","m/z":"498.2894834"},{"Metabolite":"Cholic acid","KEGG":"C00695","pubchem":"221493","ret time":"10.69","m/z":"407.2802934"},{"Metabolite":"Ursodeoxycholic acid","KEGG":"C07880","pubchem":"31401","ret time":"10.94","m/z":"391.2853834"},{"Metabolite":"Glycochenodeoxycholic acid","KEGG":"C05466","pubchem":"12544","ret time":"11.32","m/z":"448.3068434"},{"Metabolite":"Glycodeoxycholic acid","KEGG":"C05464","pubchem":"3035026","ret time":"11.95","m/z":"448.3068434"},{"Metabolite":"Taurolithocholic acid","KEGG":"C02592","pubchem":"439763","ret time":"12.32","m/z":"482.2945634"},{"Metabolite":"Chenodeoxycholic acid","KEGG":"C02528","pubchem":"10133","ret time":"12.57","m/z":"391.2853834"},{"Metabolite":"Deoxycholic acid","KEGG":"C04483","pubchem":"222528","ret time":"12.65","m/z":"391.2853834"},{"Metabolite":"Glycolithocholic acid","KEGG":"C15557","pubchem":"115245","ret time":"12.71","m/z":"432.3119334"},{"Metabolite":"Lithocholic acid","KEGG":"C03990","pubchem":"9903","ret time":"13.15","m/z":"375.2904734"}]
}

}