{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001686","ANALYSIS_ID":"AN002753","VERSION":"1","CREATED_ON":"February 9, 2021, 2:48 pm"},

"PROJECT":{"PROJECT_TITLE":"Exposure to per- and polyfluoroalkyl substances and lipid profile of breast milk","PROJECT_TYPE":"MS analysis","PROJECT_SUMMARY":"The objective of this study was to investigate whether the maternal levels of PFAS are associated with lipid composition of human breast milk and further, if the changes in composition have impact on the growth of the infants.","INSTITUTE":"University of Turku","DEPARTMENT":"Turku Bioscience","LABORATORY":"Turku Metabolomics Center","LAST_NAME":"Lamichhane","FIRST_NAME":"Santosh","ADDRESS":"Tykistökatu 6 , Turku","EMAIL":"santosh.lamichhane@utu.fi","PHONE":"0452299070","FUNDING_SOURCE":"This study was supported by the Swedish Research Council (grant no. 2016-05176 to T.H and M.O), Formas (grant no. 2019-00869 to T.H and M.O), and the NovoNordiskFoundation (xxx). The EDIA study was supported by the National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK), National Institutes of Health (No. 1DP3DK094338-01 to M.K.), the Academy of Finland Centre of Excellence in Molecular Systems Immunology and Physiology Research 2012-17, No. 250114 to M.K. and M.O.). Further support was received by the Academy of Finland postdoctoral grant (No. 323171 to S.L.) and the Medical Research Funds, Tampere and Helsinki University Hospitals (to M.K.).","PROJECT_COMMENTS":"Part 3","CONTRIBUTORS":"Santosh Lamichhane, Heli Siljander, Daniel Duberg, Jorma Ilonen, Suvi M. Virtanen, Matej Orešič, Mikael Knip, Tuulia Hyötyläinen"},

"STUDY":{"STUDY_TITLE":"Exposure to per- and polyfluoroalkyl substances associates with altered lipid profile of breast milk (Part 3)","STUDY_SUMMARY":"In this mother-infant study (n=44) we investigated the levels of PFAS in maternal serum and detailed lipidomic profile in breast milk at birth and at three months using ultra high performance liquid chromatography combined with quadrupole-time-of-flight mass spectrometry.","INSTITUTE":"University of Turku","LAST_NAME":"Lamichhane","FIRST_NAME":"Santosh","ADDRESS":"Tykistökatu 6, FI-20520 Turku, Finland","EMAIL":"santosh.lamichhane@utu.fi","PHONE":"0452299070"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Not applicable"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"18 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0037.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"59 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0067.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"72 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0048.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"74 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0103.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"84 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0029.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"201 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0109.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"226 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0010.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"259 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0088.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"297 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0089.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"305 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0041.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"327 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0118.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"333 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0075.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"346 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0100.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"353 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0104.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"369 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0071.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"399 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0126.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"427 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0115.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"450 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0053.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"471 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0031.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"487 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0038.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"510 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0091.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"514 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0072.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"568 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0120.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"673 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0004.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"739 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0050.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"740 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0105.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"744 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0065.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"757 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0023.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"764 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0111.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"776 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0093.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"792 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0122.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"806 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0082.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"808 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0003.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"820 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0047.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"969 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0012.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"1294 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0056.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"1300 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0095.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"1348 _2",
"Factors":{"Sample Code":"3 months"},
"Additional sample data":{"RAW_FILE_NAME":"0045_LC_20190311_sample_0123.mzdata.xml"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Blood samples collected for this study were allowed to clot at room temperature. The clot was removed by centrifugation and the resulting supernatant serum samples were stored at −80 °C until analyzed.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"Sample were stored at -80 as it is, no treatment done."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"10 µl of serum of was extracted with using a modified version of the previously published Folch procedure. In short, 10 µL of 0.9% NaCl and, 120 µL of CHCl3: MeOH (2:1, v/v) containing the internal standards (c = 2.5 µg/mL) was added to the sample. The standard solution contained the following compounds: 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine (PE(17:0/17:0)), N-heptadecanoyl-D-erythro-sphingosylphosphorylcholine (SM(d18:1/17:0)), N-heptadecanoyl-D-erythro-sphingosine (Cer(d18:1/17:0)), 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine (PC(17:0/17:0)), 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine (LPC(17:0)) and 1-palmitoyl-d31-2-oleoyl-sn-glycero-3-phosphocholine (PC(16:0/d31/18:1)), were purchased from Avanti Polar Lipids, Inc. (Alabaster, AL, USA), and, triheptadecanoylglycerol (TG(17:0/17:0/17:0)) was purchased from Larodan AB (Solna, Sweden). The samples were vortex mixed and incubated on ice for 30 min after which they were centrifuged (9400 × g, 3 min). 60 µL from the lower layer of each sample was then transferred to a glass vial with an insert and 60 µL of CHCl3: MeOH (2:1, v/v) was added to each sample. The samples were stored at -80 °C until analysis.","PROCESSING_STORAGE_CONDITIONS":"-80℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Column name, BEH C18 (2.1 x 100 mm, particle size 1.7 µm) (Waters Corporation, Milford, MA, USA)","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity UPLC","COLUMN_NAME":"BEH C18"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6210 TOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Dual jet stream electrospray (dual ESI) ion source was used and the ion polarity was on negative mode. The capillary voltage and the nozzle voltage were kept at 4500 V and 1500 V. The N2 pressure was set on 21 psi, with the sheath gas flow as 11 L/min and temperature at 379°C for the nebulizer. The data was acquired with MassHunter B.06.01 software (Agilent Technologies, Santa Clara, CA, The United States of America)."},

"MS_METABOLITE_DATA":{
"Units":"ng/ml",

"Data":[{"Metabolite":"CE(18:1)","18 _2":"14912.98927","59 _2":"17395.17022","72 _2":"14774.42662","74 _2":"17144.86688","84 _2":"16545.5485","201 _2":"20578.90048","226 _2":"16175.55322","259 _2":"21119.32165","297 _2":"15366.77059","305 _2":"18142.59948","327 _2":"21198.609","333 _2":"16692.45409","346 _2":"17261.51237","353 _2":"16650.31536","369 _2":"15129.96931","399 _2":"16709.7022","427 _2":"17727.8121","450 _2":"18055.19326","471 _2":"16968.09804","487 _2":"13080.95206","510 _2":"17524.02134","514 _2":"17650.34176","568 _2":"21737.21902","673 _2":"17932.11643","739 _2":"15588.98127","740 _2":"19390.47966","744 _2":"21172.98614","757 _2":"15521.67201","764 _2":"15954.70056","776 _2":"18669.19801","792 _2":"17093.88702","806 _2":"15587.3619","808 _2":"14202.062","820 _2":"16764.04582","969 _2":"17842.49972","1294 _2":"15399.53874","1300 _2":"13984.97153","1348 _2":"16391.06454"},{"Metabolite":"CE(18:2)","18 _2":"14697.50892","59 _2":"18920.00396","72 _2":"15379.5282","74 _2":"16137.80204","84 _2":"17283.5629","201 _2":"23082.69039","226 _2":"16386.9752","259 _2":"21040.22743","297 _2":"17461.59917","305 _2":"19040.52831","327 _2":"19981.90091","333 _2":"16466.54302","346 _2":"16790.26422","353 _2":"17475.32342","369 _2":"16670.39648","399 _2":"17495.30295","427 _2":"16919.99032","450 _2":"19646.49574","471 _2":"17048.24077","487 _2":"12135.92612","510 _2":"16763.07307","514 _2":"20185.42905","568 _2":"21317.01395","673 _2":"17751.56744","739 _2":"15641.50474","740 _2":"17999.81109","744 _2":"20458.5682","757 _2":"17398.95607","764 _2":"15191.5253","776 _2":"19968.90557","792 _2":"17083.0793","806 _2":"17354.95159","808 _2":"14866.45087","820 _2":"15834.04592","969 _2":"20383.07341","1294 _2":"16555.4474","1300 _2":"15018.78609","1348 _2":"17676.21429"},{"Metabolite":"CE(20:4)","18 _2":"5333.05769","59 _2":"6070.320972","72 _2":"3943.112292","74 _2":"5104.427435","84 _2":"5260.926277","201 _2":"8923.0566","226 _2":"5417.406669","259 _2":"7306.195177","297 _2":"5664.087138","305 _2":"5664.824443","327 _2":"7723.79576","333 _2":"5094.054064","346 _2":"5512.586151","353 _2":"5056.286522","369 _2":"5831.636496","399 _2":"4196.375896","427 _2":"6263.528272","450 _2":"6211.143327","471 _2":"4626.45163","487 _2":"4372.904078","510 _2":"4869.890791","514 _2":"5787.009024","568 _2":"8143.155829","673 _2":"7015.450376","739 _2":"6147.138702","740 _2":"6915.220976","744 _2":"7719.5993","757 _2":"5560.334736","764 _2":"5351.810628","776 _2":"8079.169318","792 _2":"5750.346608","806 _2":"5170.149173","808 _2":"5027.86727","820 _2":"4827.697772","969 _2":"6603.629679","1294 _2":"5165.079597","1300 _2":"5917.351908","1348 _2":"6535.981761"},{"Metabolite":"Cer(d18:1/22:0)","18 _2":"40.8147108","59 _2":"34.18047055","72 _2":"66.28613677","74 _2":"41.79151305","84 _2":"44.03229808","201 _2":"31.92732144","226 _2":"50.47207248","259 _2":"56.92227994","297 _2":"47.81888125","305 _2":"45.90729771","327 _2":"67.25769355","333 _2":"76.24931227","346 _2":"44.1228815","353 _2":"54.06454381","369 _2":"22.45887362","399 _2":"46.77343102","427 _2":"32.34140718","450 _2":"47.28379119","471 _2":"70.53527057","487 _2":"34.22644046","510 _2":"67.56128578","514 _2":"41.70543961","568 _2":"60.51216908","673 _2":"47.51898686","739 _2":"52.34673728","740 _2":"68.28019673","744 _2":"49.72127304","757 _2":"50.73345994","764 _2":"51.22275538","776 _2":"37.10261262","792 _2":"43.00407202","806 _2":"33.85402766","808 _2":"49.22262823","820 _2":"43.36872137","969 _2":"49.4433923","1294 _2":"51.27862159","1300 _2":"33.04949504","1348 _2":"52.94617703"},{"Metabolite":"Cer(d18:1/23:0)","18 _2":"61.82997475","59 _2":"45.36215267","72 _2":"96.58440402","74 _2":"38.72713115","84 _2":"65.245227","201 _2":"50.95423962","226 _2":"66.2329445","259 _2":"101.1996899","297 _2":"64.86743241","305 _2":"86.38777507","327 _2":"106.2707183","333 _2":"102.2619615","346 _2":"57.56300299","353 _2":"80.87372903","369 _2":"44.71151752","399 _2":"68.91435687","427 _2":"40.7169383","450 _2":"59.07063777","471 _2":"103.1979605","487 _2":"44.20056886","510 _2":"86.77427665","514 _2":"51.15493184","568 _2":"85.62226044","673 _2":"77.12672845","739 _2":"68.97790244","740 _2":"85.2350739","744 _2":"53.78094836","757 _2":"71.4930559","764 _2":"54.43657883","776 _2":"42.64722811","792 _2":"71.31585233","806 _2":"51.7052186","808 _2":"69.74979236","820 _2":"62.80260445","969 _2":"59.80115634","1294 _2":"61.92170814","1300 _2":"35.81434509","1348 _2":"61.72029795"},{"Metabolite":"Cer(d18:1/24:0)","18 _2":"197.9879952","59 _2":"158.8372233","72 _2":"322.7575524","74 _2":"204.323928","84 _2":"217.2375362","201 _2":"208.027934","226 _2":"237.7190273","259 _2":"287.6610969","297 _2":"233.9680737","305 _2":"255.4692593","327 _2":"293.2816019","333 _2":"359.2485235","346 _2":"242.5124565","353 _2":"278.7270004","369 _2":"173.7839568","399 _2":"227.4494072","427 _2":"156.5282625","450 _2":"249.5112114","471 _2":"320.5234949","487 _2":"134.0069371","510 _2":"325.8312248","514 _2":"204.0473878","568 _2":"255.1409627","673 _2":"247.8236146","739 _2":"250.0473428","740 _2":"284.9550175","744 _2":"237.4696164","757 _2":"293.9933161","764 _2":"183.7577808","776 _2":"230.5483613","792 _2":"237.1109025","806 _2":"179.6383707","808 _2":"251.3716249","820 _2":"251.261613","969 _2":"274.6152662","1294 _2":"245.113496","1300 _2":"163.2161286","1348 _2":"239.4537466"},{"Metabolite":"Cer(d18:1/24:1)","18 _2":"59.95295846","59 _2":"67.78298468","72 _2":"92.91063771","74 _2":"56.93860356","84 _2":"76.80857322","201 _2":"70.0921389","226 _2":"76.02588331","259 _2":"97.85648849","297 _2":"75.89003321","305 _2":"73.20394617","327 _2":"95.03081878","333 _2":"105.5711179","346 _2":"66.71105005","353 _2":"85.28220351","369 _2":"56.8832562","399 _2":"73.97983084","427 _2":"61.91752625","450 _2":"79.99658371","471 _2":"113.9613809","487 _2":"52.7106462","510 _2":"115.8510103","514 _2":"68.12683524","568 _2":"84.6864981","673 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