{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000980","ANALYSIS_ID":"AN001606","VERSION":"1","CREATED_ON":"June 19, 2018, 12:17 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics analysis of plasma samples from non-allergic subjects and patients with different severity of food allergy","PROJECT_SUMMARY":"Metabolomic analysis of plasma samples from grass pollen allergic patients with different levels of allergic severity to profilin.","INSTITUTE":"Institute of Applied Molecular Medicine and The Centre of Metabolomics and Bioanalysis","DEPARTMENT":"Analytical chemistry","LAST_NAME":"Barber Hernández","FIRST_NAME":"Domingo","ADDRESS":"Avda. Monteprincipe s/n 28668 Boadilla del Monte, Madrid, España","EMAIL":"domingo.barberhernandez@ceu.es","PHONE":"+34 91 372 47 00 ext.4662"},

"STUDY":{"STUDY_TITLE":"Metabolomic Analysis of plasma samples from Non-Allergic Subjects and Profilin-Allergic Patients overexposed to Grass Pollen","STUDY_TYPE":"Allergy severity comparison","STUDY_SUMMARY":"Prevalence and severity of allergic diseases have increased worldwide. To date, respiratory allergy phenotypes are not fully characterized and, along with inflammation progression, treatment is increasingly complex and expensive. Profilin sensitization constitutes a good model to study the progression of allergic inflammation. Our aim was to identify the underlying mechanisms and the associated biomarkers of this progression, focusing on severe phenotypes, using transcriptomics and metabolomics. Methods: 25 subjects were included in the study. Plasma samples were analyzed using Gas and Liquid Chromatography coupled to Mass Spectrometry (GC-MS and LC-MS, respectively). Individuals were classified in 4 groups – “non-allergic”, “mild”, “moderate” and “severe” – based on their clinical history, their response to an oral challenge test with profilin, and after a refinement using a mathematical metabolomic model. PBMCs were used for microarray analysis.","INSTITUTE":"The Centre of Metabolomics and Bioanalysis","DEPARTMENT":"Analytical chemistry","LAST_NAME":"Obeso Montero","FIRST_NAME":"David","ADDRESS":"Avda. Monteprincipe s/n 28668 Boadilla del Monte, Madrid, España","EMAIL":"david.obesomontero@beca.ceu.es","PHONE":"913724769","NUM_GROUPS":"4 groups","TOTAL_SUBJECTS":"25 plasma samples"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"P1",
"Sample ID":"02_005",
"Factors":{"Classification":"Non-allergic"}
},
{
"Subject ID":"P2",
"Sample ID":"02_006",
"Factors":{"Classification":"Non-allergic"}
},
{
"Subject ID":"P3",
"Sample ID":"02_007",
"Factors":{"Classification":"Non-allergic"}
},
{
"Subject ID":"P4",
"Sample ID":"02_008",
"Factors":{"Classification":"Non-allergic"}
},
{
"Subject ID":"P5",
"Sample ID":"04_003",
"Factors":{"Classification":"Non-allergic"}
},
{
"Subject ID":"P6",
"Sample ID":"04_006",
"Factors":{"Classification":"Non-allergic"}
},
{
"Subject ID":"P7",
"Sample ID":"01_001",
"Factors":{"Classification":"Mild"}
},
{
"Subject ID":"P8",
"Sample ID":"01_002",
"Factors":{"Classification":"Mild"}
},
{
"Subject ID":"P9",
"Sample ID":"02_002",
"Factors":{"Classification":"Mild"}
},
{
"Subject ID":"P10",
"Sample ID":"02_003",
"Factors":{"Classification":"Mild"}
},
{
"Subject ID":"P11",
"Sample ID":"04_001",
"Factors":{"Classification":"Mild"}
},
{
"Subject ID":"P12",
"Sample ID":"01_005",
"Factors":{"Classification":"Moderate"}
},
{
"Subject ID":"P13",
"Sample ID":"02_001",
"Factors":{"Classification":"Moderate"}
},
{
"Subject ID":"P14",
"Sample ID":"02_004",
"Factors":{"Classification":"Moderate"}
},
{
"Subject ID":"P15",
"Sample ID":"03_004",
"Factors":{"Classification":"Moderate"}
},
{
"Subject ID":"P16",
"Sample ID":"03_098",
"Factors":{"Classification":"Moderate"}
},
{
"Subject ID":"P17",
"Sample ID":"04_002",
"Factors":{"Classification":"Moderate"}
},
{
"Subject ID":"P18",
"Sample ID":"03_002",
"Factors":{"Classification":"Severe"}
},
{
"Subject ID":"P19",
"Sample ID":"03_003",
"Factors":{"Classification":"Severe"}
},
{
"Subject ID":"P20",
"Sample ID":"03_092",
"Factors":{"Classification":"Severe"}
},
{
"Subject ID":"P21",
"Sample ID":"03_093",
"Factors":{"Classification":"Severe"}
},
{
"Subject ID":"P22",
"Sample ID":"03_094",
"Factors":{"Classification":"Severe"}
},
{
"Subject ID":"P23",
"Sample ID":"03_095",
"Factors":{"Classification":"Severe"}
},
{
"Subject ID":"P24",
"Sample ID":"03_096",
"Factors":{"Classification":"Severe"}
},
{
"Subject ID":"P25",
"Sample ID":"03_099",
"Factors":{"Classification":"Severe"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Whole blood was drawn before the profilin challenge and was divided into two tubes: one for plasma extraction and other for PBMCs isolation. Briefly, 20 ml of peripheral blood were collected to obtain plasma by centrifugation(1500rpm x 5 min.) and PBMCs using Ficoll-Paque (GE Healthcare™) density gradient centrifugation.","SAMPLE_TYPE":"Blood (whole)","COLLECTION_LOCATION":"Hospital Universitario Clínico San Carlos, Madrid, España. Hospital Universitario de La Princesa, Instituto de Investigación Sanitaria Princesa (IP), Madrid, España. Hospital Virgen del Puerto, Plasencia, Cáceres, España. Hospital Universitario HM Sanchinarro, Madrid, España.","VOLUMEORAMOUNT_COLLECTED":"14-16 mL Blood","STORAGE_CONDITIONS":"-80℃","COLLECTION_VIALS":"BD Vacutainer® Heparin Blood Collection Tubes (Ref. BD367871)","STORAGE_VIALS":"Eppendorf 1.5 mL","COLLECTION_TUBE_TEMP":"Room Temperature"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment was used in this study."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"For LC-MS, plasma protein was removed adding 300 µL of cold (-20 °C) methanol:ethanol (1:1) to 100 µL of sample. Samples were then vortex-mixed and stored on ice for 5 min. Supernatant containing the metabolites was separated from the pellet by centrifugation (16,000× g for 20 min at 4 °C), and put into a LC vial for analysis. For GC-MS protein precipitation, 120 μL of cold acetonitrile (ACN) were added to 40 μL of each plasma sample in an Eppendorf and were stored on ice for 5 minutes. Then, metabolites were separated by centrifugation (16,000× g, 15 min, 4 °C). From the resulting supernatant, 100 μL were transferred to GC vial with insert and were evaporated to dryness (SpeedVac Concentrator, Thermo Fisher Scientific, Waltham, MA, USA). Then, 10 μL of O-methoxyamine hydrochloride in pyridine (15 mg/mL) was added to each GC vial, and the mixture was vigorously vortex-mixed and ultrasonicated. Methoxymation was carried out in darkness, at room temperature for 16 h. Afterwards, 10 μL of N,O-Bis(trimethylsilyl)trifluoroacetamide (BSTFA) with 1% trimethylchlorosilane (TMCS) were added as catalyst and the solution was further mixed using the vortex. For silylation process, samples were heated in an oven for 1h at 70 °C. Finally, 100 μL of heptane containing 10 ppm of C18:0 methyl ester (IS) were added to each GC vial and vortex-mixed before GC analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"GC-MS analysis was performed by a GC system (Agilent Technologies 7890A) equipped with an autosampler (Agilent 7693) coupled to a mass spectrometer with triple-Axis detector (5975C, Agilent). Two microliters (2 μL) of the derivatized sample were injected through a GC-Column DB5-MS (30 m length, 0.25 mm i.d., 0.25 μm film 95% dimethyl/5% diphenylpolysiloxane) with an integrated precolumn (10 m J&W, Agilent). Carrier gas (He) flow rate was set at 1 mL/min and injector temperature at 250 °C. Split ratio was fixed from 1:5 to 1:10 with 3 to 10 mL/min. He split flow into a Restek 20782 (Bellefonte, PA, USA) deactivated glass-wool split liner. The temperature gradient was programmed as follows: the initial oven temperature was set at 60 ºC (held for 1 min), increased to 325 ºC at 10 ºC/min rate (within 26.5 min) and hold 325 ºC for 10 min. The total run time was 37.5 min. A cool-down period was applied for 10 min before the next injection. Detector transfer line, filament source and the quadrupole temperature were set at 280 ºC, 230 ºC and 150 ºC, respectively. MS detection was performed with electron ionization (EI) mode at -70 eV. The mass spectrometer was operated in scan mode over a mass range of m/z 50-600 at a rate of 2.7 scan/s. Several IS injections, a standard mix of fatty acid methyl esters (FAME C8-C30), extraction blanks and 3 QCs samples were injected at the beginning of analysis, following QCs injections every 5 experimental samples and 1 QC injection at the end of worklist.","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent 7890A","COLUMN_NAME":"Unspecified"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 5975C","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"EI","ION_MODE":"POSITIVE","HELIUM_FLOW":"1 mL/min","IONIZATION_ENERGY":"-70 eV"},

"MS_METABOLITE_DATA":{
"Units":"Peak area",

"Data":[{"Metabolite":"Adenosine","02_005":"0","02_006":"0","02_007":"591","02_008":"559","04_003":"364","04_006":"0","01_001":"0","01_002":"0","02_002":"2191","02_003":"441","04_001":"0","01_005":"2240","02_001":"0","02_004":"762","03_004":"3754","03_098":"3650","04_002":"2050","03_002":"809","03_003":"0","03_092":"1495","03_093":"3642","03_094":"1492","03_095":"4418","03_096":"2457","03_099":"3462"},{"Metabolite":"Aminoisobutyric acid","02_005":"19532","02_006":"18228","02_007":"21362","02_008":"12403","04_003":"35259","04_006":"8828","01_001":"11543","01_002":"7828","02_002":"14226","02_003":"8395","04_001":"13542","01_005":"29434","02_001":"19891","02_004":"23679","03_004":"16373","03_098":"22148","04_002":"31351","03_002":"13051","03_003":"56627","03_092":"16844","03_093":"20199","03_094":"23105","03_095":"18033","03_096":"3511","03_099":"24474"},{"Metabolite":"Aminomalonic acid-2TMS","02_005":"10498","02_006":"8055","02_007":"10082","02_008":"4444","04_003":"17727","04_006":"4950","01_001":"5962","01_002":"3388","02_002":"7309","02_003":"4044","04_001":"6315","01_005":"14387","02_001":"9875","02_004":"10173","03_004":"7787","03_098":"10686","04_002":"13813","03_002":"7488","03_003":"25922","03_092":"7189","03_093":"10998","03_094":"9749","03_095":"8360","03_096":"2132","03_099":"10918"},{"Metabolite":"Aminomalonic acid-3TMS","02_005":"5453","02_006":"6622","02_007":"5744","02_008":"6338","04_003":"9216","04_006":"4581","01_001":"7006","01_002":"4926","02_002":"7669","02_003":"5203","04_001":"6514","01_005":"6660","02_001":"12583","02_004":"7271","03_004":"6017","03_098":"9649","04_002":"11137","03_002":"7676","03_003":"9491","03_092":"4586","03_093":"6185","03_094":"6322","03_095":"7056","03_096":"7238","03_099":"9337"},{"Metabolite":"Cysteine","02_005":"19531","02_006":"10077","02_007":"22046","02_008":"19265","04_003":"10390","04_006":"9921","01_001":"4207","01_002":"8136","02_002":"7886","02_003":"7788","04_001":"7517","01_005":"9618","02_001":"12881","02_004":"11350","03_004":"21784","03_098":"13915","04_002":"6621","03_002":"11497","03_003":"9838","03_092":"7087","03_093":"4908","03_094":"7606","03_095":"10049","03_096":"7897","03_099":"11038"},{"Metabolite":"D-Allose","02_005":"1311783","02_006":"1450009","02_007":"1424805","02_008":"1337644","04_003":"1566724","04_006":"2038419","01_001":"2095826","01_002":"1558144","02_002":"1287608","02_003":"1419181","04_001":"1209437","01_005":"1582695","02_001":"1602446","02_004":"1870016","03_004":"1316074","03_098":"882479","04_002":"1714644","03_002":"1074901","03_003":"1474066","03_092":"1237038","03_093":"867825","03_094":"1003398","03_095":"470854","03_096":"600268","03_099":"1427434"},{"Metabolite":"D-Glucose/D-Altrose/D-Galactose /Talose","02_005":"9559741","02_006":"10815559","02_007":"10411011","02_008":"9604849","04_003":"11076620","04_006":"12956630","01_001":"13985394","01_002":"11559423","02_002":"9522013","02_003":"10418088","04_001":"8827265","01_005":"11483709","02_001":"11656721","02_004":"11314360","03_004":"9224615","03_098":"6462066","04_002":"11729149","03_002":"8155238","03_003":"10882109","03_092":"8768221","03_093":"6338256","03_094":"6961355","03_095":"3441760","03_096":"4051634","03_099":"10398069"},{"Metabolite":"D-Lyxosylamine","02_005":"3872","02_006":"2966","02_007":"3034","02_008":"3096","04_003":"4517","04_006":"3107","01_001":"3404","01_002":"3017","02_002":"3815","02_003":"2872","04_001":"5930","01_005":"2391","02_001":"2174","02_004":"3136","03_004":"2340","03_098":"2114","04_002":"2772","03_002":"2680","03_003":"8271","03_092":"3288","03_093":"2856","03_094":"2730","03_095":"2746","03_096":"3408","03_099":"3131"},{"Metabolite":"D-Mannose /D-Allose","02_005":"58384","02_006":"48153","02_007":"51449","02_008":"67245","04_003":"62027","04_006":"77412","01_001":"87402","01_002":"69808","02_002":"64538","02_003":"75776","04_001":"52518","01_005":"45367","02_001":"76332","02_004":"53668","03_004":"52982","03_098":"36982","04_002":"52582","03_002":"39348","03_003":"40712","03_092":"52962","03_093":"38383","03_094":"53874","03_095":"18892","03_096":"29648","03_099":"45192"},{"Metabolite":"D-sorbitol","02_005":"575","02_006":"1495","02_007":"1498","02_008":"2613","04_003":"1184","04_006":"944","01_001":"3516","01_002":"2028","02_002":"1544","02_003":"1551","04_001":"44627","01_005":"3082","02_001":"1761","02_004":"2480","03_004":"2656","03_098":"11834","04_002":"1434","03_002":"1677","03_003":"3059","03_092":"18704","03_093":"1417","03_094":"1803","03_095":"3485","03_096":"2331","03_099":"5418"},{"Metabolite":"Fructose","02_005":"16089","02_006":"18160","02_007":"19233","02_008":"15462","04_003":"24102","04_006":"12890","01_001":"57803","01_002":"7796","02_002":"24848","02_003":"11155","04_001":"51883","01_005":"13935","02_001":"21318","02_004":"13405","03_004":"10534","03_098":"9205","04_002":"19074","03_002":"11570","03_003":"23286","03_092":"13735","03_093":"6633","03_094":"6701","03_095":"11409","03_096":"9600","03_099":"10399"},{"Metabolite":"Glyceric 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}