{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001141","ANALYSIS_ID":"AN001874","VERSION":"1","CREATED_ON":"February 25, 2019, 7:26 pm"},

"PROJECT":{"PROJECT_TITLE":"Evaluation of metabolome sample preparation and extraction methodologies for oleaginous filamentous fungi Mortierella alpina","PROJECT_TYPE":"Method Optimization","PROJECT_SUMMARY":"In this study, based on the method of fast filtration, we evaluated the three metabolomics analysis protocols commonly used for microbial metabolomics analysis in M. alpina and systematically optimised the metabolite extraction solvent.","INSTITUTE":"Jiangnan Unviersity","DEPARTMENT":"School of Food Science and Technology","LABORATORY":"State Key Laboratory of Food Science and Technology","LAST_NAME":"Hengqian","FIRST_NAME":"Lu","ADDRESS":"1800 Lihu Ave, Wuxi, Jiangsu 214122, P.R. China.","EMAIL":"hengqianlu@163.com","PHONE":"+86 15006176136","FUNDING_SOURCE":"National Natural Science Foundation of China"},

"STUDY":{"STUDY_TITLE":"Evaluation of metabolome sample preparation and extraction methodologies for oleaginous filamentous fungi Mortierella alpina","STUDY_TYPE":"method optimization","STUDY_SUMMARY":"In this study, based on the method of fast filtration, we evaluated the three metabolomics analysis protocols commonly used for microbial metabolomics analysis in M. alpina and systematically optimised the metabolite extraction solvent.","INSTITUTE":"Jiangnan Unviersity","DEPARTMENT":"School of Food Science and Technology","LABORATORY":"State Key Laboratory of Food Science and Technology","LAST_NAME":"Hengqian","FIRST_NAME":"Lu","ADDRESS":"1800 Lihu Ave, Wuxi, Jiangsu 214122, P.R. China.","EMAIL":"hengqianlu@163.com","PHONE":"+86 15006176136"},

"SUBJECT":{"SUBJECT_TYPE":"Fungi","SUBJECT_SPECIES":"Mortierella alpina","TAXONOMY_ID":"64518"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"SM1-1",
"Factors":{"Treatment":"SM1"}
},
{
"Subject ID":"-",
"Sample ID":"SM1-2",
"Factors":{"Treatment":"SM1"}
},
{
"Subject ID":"-",
"Sample ID":"SM1-3",
"Factors":{"Treatment":"SM1"}
},
{
"Subject ID":"-",
"Sample ID":"SM1-4",
"Factors":{"Treatment":"SM1"}
},
{
"Subject ID":"-",
"Sample ID":"SM1-5",
"Factors":{"Treatment":"SM1"}
},
{
"Subject ID":"-",
"Sample ID":"SM2-1",
"Factors":{"Treatment":"SM2"}
},
{
"Subject ID":"-",
"Sample ID":"SM2-2",
"Factors":{"Treatment":"SM2"}
},
{
"Subject ID":"-",
"Sample ID":"SM2-3",
"Factors":{"Treatment":"SM2"}
},
{
"Subject ID":"-",
"Sample ID":"SM2-4",
"Factors":{"Treatment":"SM2"}
},
{
"Subject ID":"-",
"Sample ID":"SM2-5",
"Factors":{"Treatment":"SM2"}
},
{
"Subject ID":"-",
"Sample ID":"SM3-1",
"Factors":{"Treatment":"SM3"}
},
{
"Subject ID":"-",
"Sample ID":"SM3-2",
"Factors":{"Treatment":"SM3"}
},
{
"Subject ID":"-",
"Sample ID":"SM3-3",
"Factors":{"Treatment":"SM3"}
},
{
"Subject ID":"-",
"Sample ID":"SM3-4",
"Factors":{"Treatment":"SM3"}
},
{
"Subject ID":"-",
"Sample ID":"SM3-5",
"Factors":{"Treatment":"SM3"}
},
{
"Subject ID":"-",
"Sample ID":"SM4-1",
"Factors":{"Treatment":"SM4"}
},
{
"Subject ID":"-",
"Sample ID":"SM4-2",
"Factors":{"Treatment":"SM4"}
},
{
"Subject ID":"-",
"Sample ID":"SM4-3",
"Factors":{"Treatment":"SM4"}
},
{
"Subject ID":"-",
"Sample ID":"SM4-4",
"Factors":{"Treatment":"SM4"}
},
{
"Subject ID":"-",
"Sample ID":"SM4-5",
"Factors":{"Treatment":"SM4"}
},
{
"Subject ID":"-",
"Sample ID":"SM5-1",
"Factors":{"Treatment":"SM5"}
},
{
"Subject ID":"-",
"Sample ID":"SM5-2",
"Factors":{"Treatment":"SM5"}
},
{
"Subject ID":"-",
"Sample ID":"SM5-3",
"Factors":{"Treatment":"SM5"}
},
{
"Subject ID":"-",
"Sample ID":"SM5-4",
"Factors":{"Treatment":"SM5"}
},
{
"Subject ID":"-",
"Sample ID":"SM5-5",
"Factors":{"Treatment":"SM5"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Mycelia were collected by vacuum filtration at 120 h using a paper filter (Whatman no. 1) and washed with 4°C 0.9% NaCl at room temperature, the sampling time was less than 45s. After quick-freezing in liquid nitrogen, the frozen cell pellets were further ground into powder (fresh biomass) and stored at -80°C for further use.","SAMPLE_TYPE":"fungi"},

"TREATMENT":{"TREATMENT_SUMMARY":"1.Sample preparation: Two forms of biomass, including fresh weight and freeze-dried, have been used for the extraction of metabolites. Three forms of quantified biomass, including fresh weight, freeze-dried and cell debris, have been used for data normalisation. 2. We create a pooled culture and split to produce identical samples for the different methods tested. Before extraction, three ways(fresh sample,freeze-dried sample, freeze-dried sample(water added)) were adopted to prepare the metabolomics analytical sample.To test the effect of the water contained in the fresh biomass on the extraction of metabolites from M. alpina, we repeated the freeze-dried biomass with additional water added to the account for the water content in fresh biomass. 2. Five solvent mixtures (SM) were used for the extraction of the intracellular metabolites of M. alpina. The five SM were: SM1, MTBE:methanol:water (20:6:5, vol:vol:vol) at -20°C; SM2, methanol:acetonitrile:water (2:2:1, vol:vol:vol) at -20°C; SM3, methanol:water (8:2, vol:vol) at -20°C; SM4, methanol:water (1:1, vol:vol); and SM5, Ethanol:water (3:1, vol:vol) at -20°C. 3. The mycelia were harvested at 24h and 120h for metabolomics analysis."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The obtained supernatants were vacuum dried at 30°C prior to derivatisation. The extraction solution served as a negative control to subtract from the background spectrum. The dried extract was derivatised. Briefly, the vacuum dried samples were resuspended in 100 μL of MeOX (10 mg/mL) in pyridine and incubated at 37°C for 90 min in a block heater. Then, 40 μL of MSTFA+1%TMCS was pipetted into each sample and incubated at 37°C for another 30 min. The resulting solution from each sample was collected and transferred into gas chromatography (GC) vials for analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Thermo Trace 1310","COLUMN_NAME":"RTX-5MS column"},

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

"MS":{"INSTRUMENT_NAME":"Thermo TSQ8000_evo","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"EI","ION_MODE":"POSITIVE","MS_COMMENTS":"The “raw” format files were converted to “abf ” format with the ABF converter. The MSDIAL3.40 equipped with DB_FiehnBinbase-FiehnRI database was used for peaks exaction, retention time adjustment, peak alignment, deconvolution analysis and identification.All metabolite annotations were checked again by using the the TraceFinder 3.3 software (Thermo Fisher Scientific, Waltham, MA, USA), Xcalibur 3.1 and NIST MS search."},

"MS_METABOLITE_DATA":{
"Units":"Peak Area",

"Data":[{"Metabolite":"Pyruvic acid","SM1-1":"1380000.000","SM1-2":"806000.000","SM1-3":"739000.000","SM1-4":"776000.000","SM1-5":"1430000.000","SM2-1":"1500000.000","SM2-2":"1210000.000","SM2-3":"1240000.000","SM2-4":"1370000.000","SM2-5":"626000.000","SM3-1":"605000.000","SM3-2":"1630000.000","SM3-3":"1130000.000","SM3-4":"551000.000","SM3-5":"1770000.000","SM4-1":"1970000.000","SM4-2":"1620000.000","SM4-3":"1330000.000","SM4-4":"1610000.000","SM4-5":"1810000.000","SM5-1":"1550000.000","SM5-2":"1500000.000","SM5-3":"1320000.000","SM5-4":"1300000.000","SM5-5":"619000.000"},{"Metabolite":"L-Valine","SM1-1":"95600.000","SM1-2":"56100.000","SM1-3":"64400.000","SM1-4":"46100.000","SM1-5":"83100.000","SM2-1":"69800.000","SM2-2":"83500.000","SM2-3":"73200.000","SM2-4":"96700.000","SM2-5":"124000.000","SM3-1":"78500.000","SM3-2":"131000.000","SM3-3":"105000.000","SM3-4":"79700.000","SM3-5":"95500.000","SM4-1":"147000.000","SM4-2":"152000.000","SM4-3":"119000.000","SM4-4":"171000.000","SM4-5":"133000.000","SM5-1":"75400.000","SM5-2":"136000.000","SM5-3":"90100.000","SM5-4":"91500.000","SM5-5":"61700.000"},{"Metabolite":"L-Alanine","SM1-1":"5880000.000","SM1-2":"9620000.000","SM1-3":"7960000.000","SM1-4":"8450000.000","SM1-5":"7680000.000","SM2-1":"5250000.000","SM2-2":"4220000.000","SM2-3":"9530000.000","SM2-4":"4040000.000","SM2-5":"1920000.000","SM3-1":"4660000.000","SM3-2":"3890000.000","SM3-3":"5200000.000","SM3-4":"8110000.000","SM3-5":"9570000.000","SM4-1":"9170000.000","SM4-2":"7300000.000","SM4-3":"6660000.000","SM4-4":"2550000.000","SM4-5":"6950000.000","SM5-1":"6940000.000","SM5-2":"1510000.000","SM5-3":"8570000.000","SM5-4":"7550000.000","SM5-5":"10300000.000"},{"Metabolite":"Hydroxylamine","SM1-1":"50300.000","SM1-2":"49200.000","SM1-3":"39100.000","SM1-4":"55400.000","SM1-5":"55700.000","SM2-1":"63700.000","SM2-2":"48700.000","SM2-3":"46100.000","SM2-4":"52000.000","SM2-5":"36200.000","SM3-1":"42800.000","SM3-2":"58500.000","SM3-3":"32300.000","SM3-4":"40400.000","SM3-5":"77300.000","SM4-1":"59500.000","SM4-2":"65500.000","SM4-3":"61300.000","SM4-4":"44300.000","SM4-5":"65500.000","SM5-1":"57500.000","SM5-2":"19400.000","SM5-3":"51000.000","SM5-4":"68300.000","SM5-5":"53600.000"},{"Metabolite":"Glycine","SM1-1":"209000.000","SM1-2":"297000.000","SM1-3":"310000.000","SM1-4":"253000.000","SM1-5":"265000.000","SM2-1":"182000.000","SM2-2":"172000.000","SM2-3":"407000.000","SM2-4":"171000.000","SM2-5":"85700.000","SM3-1":"224000.000","SM3-2":"152000.000","SM3-3":"278000.000","SM3-4":"336000.000","SM3-5":"427000.000","SM4-1":"527000.000","SM4-2":"335000.000","SM4-3":"242000.000","SM4-4":"157000.000","SM4-5":"286000.000","SM5-1":"213000.000","SM5-2":"94700.000","SM5-3":"265000.000","SM5-4":"256000.000","SM5-5":"267000.000"},{"Metabolite":"L-Isoleucine","SM1-1":"485000.000","SM1-2":"337000.000","SM1-3":"430000.000","SM1-4":"285000.000","SM1-5":"500000.000","SM2-1":"268000.000","SM2-2":"336000.000","SM2-3":"358000.000","SM2-4":"442000.000","SM2-5":"485000.000","SM3-1":"336000.000","SM3-2":"573000.000","SM3-3":"456000.000","SM3-4":"418000.000","SM3-5":"481000.000","SM4-1":"799000.000","SM4-2":"756000.000","SM4-3":"679000.000","SM4-4":"841000.000","SM4-5":"602000.000","SM5-1":"273000.000","SM5-2":"582000.000","SM5-3":"304000.000","SM5-4":"378000.000","SM5-5":"359000.000"},{"Metabolite":"Methanolphosphate","SM1-1":"789000.000","SM1-2":"460000.000","SM1-3":"463000.000","SM1-4":"425000.000","SM1-5":"860000.000","SM2-1":"103000.000","SM2-2":"110000.000","SM2-3":"137000.000","SM2-4":"117000.000","SM2-5":"174000.000","SM3-1":"193000.000","SM3-2":"199000.000","SM3-3":"216000.000","SM3-4":"233000.000","SM3-5":"189000.000","SM4-1":"1940000.000","SM4-2":"1920000.000","SM4-3":"379000.000","SM4-4":"1990000.000","SM4-5":"2160000.000","SM5-1":"8180.000","SM5-2":"9080.000","SM5-3":"5720.000","SM5-4":"9050.000","SM5-5":"7110.000"},{"Metabolite":"L-Valine 2","SM1-1":"986000.000","SM1-2":"1100000.000","SM1-3":"1280000.000","SM1-4":"1200000.000","SM1-5":"1340000.000","SM2-1":"682000.000","SM2-2":"647000.000","SM2-3":"1360000.000","SM2-4":"601000.000","SM2-5":"197000.000","SM3-1":"1040000.000","SM3-2":"345000.000","SM3-3":"852000.000","SM3-4":"1230000.000","SM3-5":"1240000.000","SM4-1":"1370000.000","SM4-2":"752000.000","SM4-3":"1290000.000","SM4-4":"329000.000","SM4-5":"1320000.000","SM5-1":"956000.000","SM5-2":"205000.000","SM5-3":"906000.000","SM5-4":"1190000.000","SM5-5":"1690000.000"},{"Metabolite":"Urea","SM1-1":"24900.000","SM1-2":"32900.000","SM1-3":"24800.000","SM1-4":"27600.000","SM1-5":"29400.000","SM2-1":"39600.000","SM2-2":"1270.000","SM2-3":"48500.000","SM2-4":"33900.000","SM2-5":"673.000","SM3-1":"182.000","SM3-2":"213.000","SM3-3":"602.000","SM3-4":"503.000","SM3-5":"60200.000","SM4-1":"584.000","SM4-2":"561.000","SM4-3":"469.000","SM4-4":"473.000","SM4-5":"523.000","SM5-1":"50200.000","SM5-2":"190.000","SM5-3":"49500.000","SM5-4":"76800.000","SM5-5":"37900.000"},{"Metabolite":"L-Leucine","SM1-1":"662000.000","SM1-2":"813000.000","SM1-3":"925000.000","SM1-4":"940000.000","SM1-5":"851000.000","SM2-1":"297000.000","SM2-2":"312000.000","SM2-3":"515000.000","SM2-4":"255000.000","SM2-5":"128000.000","SM3-1":"429000.000","SM3-2":"214000.000","SM3-3":"430000.000","SM3-4":"565000.000","SM3-5":"636000.000","SM4-1":"901000.000","SM4-2":"423000.000","SM4-3":"880000.000","SM4-4":"258000.000","SM4-5":"888000.000","SM5-1":"476000.000","SM5-2":"114000.000","SM5-3":"675000.000","SM5-4":"561000.000","SM5-5":"1070000.000"},{"Metabolite":"Ethanolamine","SM1-1":"5100000.000","SM1-2":"4740000.000","SM1-3":"4960000.000","SM1-4":"4800000.000","SM1-5":"4990000.000","SM2-1":"4890000.000","SM2-2":"5230000.000","SM2-3":"4810000.000","SM2-4":"5060000.000","SM2-5":"5070000.000","SM3-1":"4900000.000","SM3-2":"5070000.000","SM3-3":"4950000.000","SM3-4":"5790000.000","SM3-5":"5270000.000","SM4-1":"5110000.000","SM4-2":"4850000.000","SM4-3":"5480000.000","SM4-4":"5130000.000","SM4-5":"5360000.000","SM5-1":"4700000.000","SM5-2":"5140000.000","SM5-3":"4850000.000","SM5-4":"4720000.000","SM5-5":"5310000.000"},{"Metabolite":"Phosphate","SM1-1":"17000000.000","SM1-2":"17800000.000","SM1-3":"17200000.000","SM1-4":"16700000.000","SM1-5":"17600000.000","SM2-1":"17500000.000","SM2-2":"16200000.000","SM2-3":"17100000.000","SM2-4":"17900000.000","SM2-5":"17500000.000","SM3-1":"17300000.000","SM3-2":"17700000.000","SM3-3":"17300000.000","SM3-4":"17100000.000","SM3-5":"17700000.000","SM4-1":"17500000.000","SM4-2":"17600000.000","SM4-3":"18200000.000","SM4-4":"18000000.000","SM4-5":"17700000.000","SM5-1":"16600000.000","SM5-2":"17200000.000","SM5-3":"16800000.000","SM5-4":"16500000.000","SM5-5":"17900000.000"},{"Metabolite":"Succinic acid","SM1-1":"685000.000","SM1-2":"1220000.000","SM1-3":"910000.000","SM1-4":"729000.000","SM1-5":"631000.000","SM2-1":"714000.000","SM2-2":"901000.000","SM2-3":"1320000.000","SM2-4":"925000.000","SM2-5":"2360000.000","SM3-1":"2050000.000","SM3-2":"951000.000","SM3-3":"1420000.000","SM3-4":"2080000.000","SM3-5":"885000.000","SM4-1":"831000.000","SM4-2":"1530000.000","SM4-3":"1490000.000","SM4-4":"1410000.000","SM4-5":"1070000.000","SM5-1":"697000.000","SM5-2":"979000.000","SM5-3":"989000.000","SM5-4":"1120000.000","SM5-5":"1640000.000"},{"Metabolite":"Glyceric acid","SM1-1":"16500.000","SM1-2":"8550.000","SM1-3":"10400.000","SM1-4":"7950.000","SM1-5":"16500.000","SM2-1":"7880.000","SM2-2":"7460.000","SM2-3":"9080.000","SM2-4":"8540.000","SM2-5":"8030.000","SM3-1":"7500.000","SM3-2":"11800.000","SM3-3":"9900.000","SM3-4":"7640.000","SM3-5":"10300.000","SM4-1":"13700.000","SM4-2":"11800.000","SM4-3":"10500.000","SM4-4":"12000.000","SM4-5":"12100.000","SM5-1":"9840.000","SM5-2":"10800.000","SM5-3":"9320.000","SM5-4":"10300.000","SM5-5":"9300.000"},{"Metabolite":"Uracil","SM1-1":"347000.000","SM1-2":"285000.000","SM1-3":"287000.000","SM1-4":"235000.000","SM1-5":"389000.000","SM2-1":"289000.000","SM2-2":"296000.000","SM2-3":"319000.000","SM2-4":"317000.000","SM2-5":"213000.000","SM3-1":"264000.000","SM3-2":"472000.000","SM3-3":"371000.000","SM3-4":"258000.000","SM3-5":"470000.000","SM4-1":"550000.000","SM4-2":"397000.000","SM4-3":"479000.000","SM4-4":"394000.000","SM4-5":"491000.000","SM5-1":"459000.000","SM5-2":"339000.000","SM5-3":"461000.000","SM5-4":"458000.000","SM5-5":"400000.000"},{"Metabolite":"Fumaric acid","SM1-1":"639000.000","SM1-2":"579000.000","SM1-3":"475000.000","SM1-4":"403000.000","SM1-5":"700000.000","SM2-1":"403000.000","SM2-2":"429000.000","SM2-3":"552000.000","SM2-4":"475000.000","SM2-5":"518000.000","SM3-1":"512000.000","SM3-2":"661000.000","SM3-3":"695000.000","SM3-4":"524000.000","SM3-5":"598000.000","SM4-1":"1140000.000","SM4-2":"1560000.000","SM4-3":"905000.000","SM4-4":"1550000.000","SM4-5":"1230000.000","SM5-1":"447000.000","SM5-2":"577000.000","SM5-3":"499000.000","SM5-4":"537000.000","SM5-5":"395000.000"},{"Metabolite":"L-Alanine 2","SM1-1":"75500.000","SM1-2":"52800.000","SM1-3":"87400.000","SM1-4":"56300.000","SM1-5":"102000.000","SM2-1":"762000.000","SM2-2":"507000.000","SM2-3":"295000.000","SM2-4":"1080000.000","SM2-5":"1070000.000","SM3-1":"1280000.000","SM3-2":"1370000.000","SM3-3":"862000.000","SM3-4":"439000.000","SM3-5":"368000.000","SM4-1":"412000.000","SM4-2":"620000.000","SM4-3":"250000.000","SM4-4":"1330000.000","SM4-5":"1010000.000","SM5-1":"539000.000","SM5-2":"2490000.000","SM5-3":"355000.000","SM5-4":"506000.000","SM5-5":"158000.000"},{"Metabolite":"L-Serine","SM1-1":"483000.000","SM1-2":"797000.000","SM1-3":"670000.000","SM1-4":"713000.000","SM1-5":"572000.000","SM2-1":"294000.000","SM2-2":"284000.000","SM2-3":"463000.000","SM2-4":"250000.000","SM2-5":"105000.000","SM3-1":"616000.000","SM3-2":"394000.000","SM3-3":"447000.000","SM3-4":"662000.000","SM3-5":"647000.000","SM4-1":"853000.000","SM4-2":"503000.000","SM4-3":"754000.000","SM4-4":"119000.000","SM4-5":"857000.000","SM5-1":"541000.000","SM5-2":"55700.000","SM5-3":"698000.000","SM5-4":"599000.000","SM5-5":"972000.000"},{"Metabolite":"L-Threonine","SM1-1":"193000.000","SM1-2":"253000.000","SM1-3":"261000.000","SM1-4":"263000.000","SM1-5":"236000.000","SM2-1":"134000.000","SM2-2":"127000.000","SM2-3":"197000.000","SM2-4":"120000.000","SM2-5":"62700.000","SM3-1":"242000.000","SM3-2":"220000.000","SM3-3":"188000.000","SM3-4":"256000.000","SM3-5":"257000.000","SM4-1":"315000.000","SM4-2":"277000.000","SM4-3":"286000.000","SM4-4":"60700.000","SM4-5":"304000.000","SM5-1":"223000.000","SM5-2":"29800.000","SM5-3":"316000.000","SM5-4":"252000.000","SM5-5":"352000.000"},{"Metabolite":"Hydrocinnamic 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}

}