{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002493","ANALYSIS_ID":"AN004089","VERSION":"1","CREATED_ON":"02-27-2023"},

"PROJECT":{"PROJECT_TITLE":"Periodic Table of Plants","PROJECT_TYPE":"MS Untargeted Metabolomics","PROJECT_SUMMARY":"The goal of this study was to use metabolomics as a platform to elucidate the chemical composition of plants in order to increase their resolution and in turn use the identified chemicals to reveal potential health impacts.","INSTITUTE":"Northeastern University; Massachusets Institute of Technology","DEPARTMENT":"Department of Physics","LABORATORY":"BarabasiLab","LAST_NAME":"Barabasi","FIRST_NAME":"Albert-Laszlo","ADDRESS":"177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA","EMAIL":"ccnrad@gmail.com","PHONE":"6173734071","FUNDING_SOURCE":"Rockefeller Foundation","DOI":"http://dx.doi.org/10.21228/M8QH77"},

"STUDY":{"STUDY_TITLE":"Composition of raw plant-based food items Pilot Study","STUDY_TYPE":"Composition of food","STUDY_SUMMARY":"The goal of this pilot study was to be a preliminary metabolomics study on the platforms used to elucidate the chemical composition of plants in order to increase their resolution and in turn use the identified chemicals to reveal potential health impacts. In this pilot we focused on 6 food items: apple, basil, lettuce, strawberry, tomato, and garlic.","INSTITUTE":"Northeastern University; Massachusets Institute of Technology","DEPARTMENT":"Department of Physics","LABORATORY":"BarabasiLab","LAST_NAME":"Barabasi","FIRST_NAME":"Albert-Laszlo","ADDRESS":"177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA","EMAIL":"ccnrad@gmail.com","PHONE":"6173734071","SUBMIT_DATE":"2023-02-21"},

"SUBJECT":{"SUBJECT_TYPE":"Plant","SUBJECT_SPECIES":"Malus domestica/Solanum lycopersicum/Lactuca sativa/Fragaria x ananassa/Allium sativum/Ocimum basilicum"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"A1",
"Factors":{"Species":"Apple","Variety":"Gala"}
},
{
"Subject ID":"-",
"Sample ID":"B1",
"Factors":{"Species":"Basil","Variety":"Sweet"}
},
{
"Subject ID":"-",
"Sample ID":"G1",
"Factors":{"Species":"Garlic","Variety":"Softneck"}
},
{
"Subject ID":"-",
"Sample ID":"L1",
"Factors":{"Species":"Lettuce","Variety":"Iceberg"}
},
{
"Subject ID":"-",
"Sample ID":"S1",
"Factors":{"Species":"Strawberry","Variety":"Honeoye"}
},
{
"Subject ID":"-",
"Sample ID":"T1",
"Factors":{"Species":"Tomato","Variety":"Globe type"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Metabolomics experiments were performed on 6 food items collected from Stop & Shop. The six food items were apple, basil, garlic, lettuce, strawberry, and tomato for the analysis.","SAMPLE_TYPE":"Plant"},

"TREATMENT":{"TREATMENT_SUMMARY":"Since we bought the plant-based food items from a local grocery store, the only treatment prior to metabolomics analysis would be those performed by the distribution pipeline to get the items to the grocery store. We did not perform any treatments of our own prior to metabolomics analysis."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"After purchase the items are directly taken into a humidity-controlled room and exposure to light was minimized. The foods are prepared following how they are commonly eaten; for example, apples cores are removed. Food items are rinsed with water if the consumed part is exposed; for example, apples are washed. The edible parts are sliced and chopped into small 1 cm^3 pieces with a knife on a glass cutting board. This process is repeated for all six items. About 120 g of each item are frozen at -80C for 16 hrs and after transferred into a freeze dryer (Catalog No. 10-269-56B from LabConco/Fisher) and a dark room for 24 hrs. Afterwards the pieces are put into a coffee grinder (Kitchen Aid, 170W, Model No. BCG111OBO) and pulverized to yield a fine powder. The powder is stored at -80C and 200 mg is shipped in argon filled vials under dry ice to the metabolomics center. Only one sample of each food items was sent."},

"CHROMATOGRAPHY":{"INSTRUMENT_NAME":"Waters Acquity","COLUMN_NAME":"Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)","COLUMN_TEMPERATURE":"65C","FLOW_GRADIENT":"0 min 15% (B), 0–2 min 15%-30% (B), 2–2.5 min to 30%-48% (B), 2.5–11 min to 48%-82% (B), 11–11.5 min to 82%-99% (B), 11.5–12 min 99% (B), 12–12.1 min to 99%-15% (B), 12.1–15 min 15% (B)","FLOW_RATE":"0.6 mL/min","SOLVENT_A":"60% acetonitrile/40% water; 10 mM ammonium formate; 0.1% formic acid","SOLVENT_B":"90% isopropanol/10% acetonitrile; 10 mM ammonium formate; 0.1% formic acid","CHROMATOGRAPHY_TYPE":"Reversed phase"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6550 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","MS_COMMENTS":"Additional information is attached in the associated files.","ION_MODE":"NEGATIVE"},

"MS_METABOLITE_DATA":{
"Units":"peak intensity",

"Data":[{"Metabolite":"1_5-PAHSA-d9 iSTD","A1":"3722448.0000","B1":"2583670.0000","G1":"4096293.0000","L1":"4454624.0000","S1":"3649287.0000","T1":"3641961.0000"},{"Metabolite":"1_Ceramide d18:1/17:0; iSTD","A1":"21357125.0000","B1":"26870933.0000","G1":"25206318.0000","L1":"39284820.0000","S1":"31658952.0000","T1":"23508146.0000"},{"Metabolite":"1_CUDA iSTD","A1":"7655954.0000","B1":"8060686.0000","G1":"10535380.0000","L1":"9280943.0000","S1":"7810866.0000","T1":"8975731.0000"},{"Metabolite":"1_FA 16:0-d3; iSTD","A1":"18566116.0000","B1":"22706368.0000","G1":"20409144.0000","L1":"22404148.0000","S1":"22456772.0000","T1":"19904122.0000"},{"Metabolite":"1_LPC 17:0; iSTD","A1":"4462611.0000","B1":"5119240.0000","G1":"5194358.0000","L1":"5188037.0000","S1":"4881538.0000","T1":"4544900.0000"},{"Metabolite":"1_LPE 17:1; iSTD","A1":"4895422.0000","B1":"5065824.0000","G1":"5258514.0000","L1":"5670058.0000","S1":"5201128.0000","T1":"4952835.0000"},{"Metabolite":"1_MAG 17:0/0:0/0:0; iSTD","A1":"111953336.0000","B1":"143880560.0000","G1":"133340544.0000","L1":"136080192.0000","S1":"134704704.0000","T1":"122258232.0000"},{"Metabolite":"1_PC 12:0/13:0; 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}

}