Summary of Study ST002493

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR001609. The data can be accessed directly via it's Project DOI: 10.21228/M8QH77 This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST002493
Study TitleComposition of raw plant-based food items Pilot Study
Study TypeComposition of food
Study SummaryThe 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
DepartmentDepartment of Physics
LaboratoryBarabasiLab
Last NameBarabasi
First NameAlbert-Laszlo
Address177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA
Emailccnrad@gmail.com
Phone6173734071
Submit Date2023-02-21
Study CommentsThis study is a joint project between Northeastern University and MIT
Analysis Type DetailLC-MS
Release Date2023-02-27
Release Version1
Albert-Laszlo Barabasi Albert-Laszlo Barabasi
https://dx.doi.org/10.21228/M8QH77
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:


Project:

Project ID:PR001609
Project DOI:doi: 10.21228/M8QH77
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

Subject:

Subject ID:SU002587
Subject Type:Plant
Subject Species:Malus domestica;Solanum lycopersicum;Lactuca sativa;Fragaria x ananassa;Allium sativum;Ocimum basilicum
Taxonomy ID:-

Factors:

Subject type: Plant; Subject species: Malus domestica;Solanum lycopersicum;Lactuca sativa;Fragaria x ananassa;Allium sativum;Ocimum basilicum (Factor headings shown in green)

mb_sample_id local_sample_id Species Variety
SA249138A1Apple Gala
SA249139B1Basil Sweet
SA249140G1Garlic Softneck
SA249141L1Lettuce Iceberg
SA249142S1Strawberry Honeoye
SA249143T1Tomato Globe type
Showing results 1 to 6 of 6

Collection:

Collection ID:CO002580
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 ID:TR002599
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.

Sample Preparation:

Sampleprep ID:SP002593
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.

Combined analysis:

Analysis ID AN004085 AN004086 AN004087 AN004088 AN004089 AN004090 AN004091
Analysis type MS MS MS MS MS MS MS
Chromatography type GC HILIC HILIC Reversed phase Reversed phase Normal phase Normal phase
Chromatography system Agilent 6890N Waters Acquity Waters Acquity Waters Acquity Waters Acquity Thermo Vanquish Thermo Vanquish
Column Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um) Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um) Phenomenex Kinetex PFP (100 x 2.1mm,2.6um) Phenomenex Kinetex PFP (100 x 2.1mm,2.6um)
MS Type EI ESI ESI ESI ESI ESI ESI
MS instrument type GC-TOF QTOF QTOF QTOF QTOF Orbitrap Orbitrap
MS instrument name Leco Pegasus IV TOF Agilent 6530 QTOF Agilent 6530 QTOF Agilent 6530 QTOF Agilent 6550 QTOF Thermo Q Exactive Orbitrap Thermo Q Exactive Orbitrap
Ion Mode UNSPECIFIED POSITIVE NEGATIVE POSITIVE NEGATIVE POSITIVE NEGATIVE
Units peak intensity peak intensity peak intensity peak intensity peak intensity peak intensity peak intensity

Chromatography:

Chromatography ID:CH003026
Instrument Name:Agilent 6890N
Column Name:Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
Column Temperature:Initial 50C to final 330C
Flow Gradient:50C for 1min, then ramped at 20C/min to 330C then held constant for 5 min
Flow Rate:1 mL/min
Injection Temperature:50C ramped to 250C by 12C/s
Solvent A:None
Solvent B:None
Oven Temperature:50C for 1min, then ramped at 20C/min to 330C then held constant for 5 min
Chromatography Type:GC
  
Chromatography ID:CH003027
Instrument Name:Waters Acquity
Column Name:Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um)
Column Temperature:40C
Flow Gradient:0-2 min 100% (B), 2-7 min 100%-70% (B), 7.7-9 min 100%-40% (B), 9.5-10.25 min 40%-30% (B), 10.25-12.75 min 30%-100% (B), 12.75-16.75 min 100% (B)
Flow Rate:0.4 mL/min
Solvent A:100% water; 10 mM ammonium formiate; 0.125% formic acid
Solvent B:95% acetonitrile/5% water; 10 mM ammonium formiate; 0.125% formic acid
Chromatography Type:HILIC
  
Chromatography ID:CH003028
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
  
Chromatography ID:CH003029
Instrument Name:Thermo Vanquish
Column Name:Phenomenex Kinetex PFP (100 x 2.1mm,2.6um)
Column Temperature:40C
Flow Gradient:0 min 7% (B), 0–4.5 min to 7%-20% (B), 4.5–7 min to 20%-100% (B), 7–8 min to 100%-7% (B), 8–10 min 7% (B)
Flow Rate:0.4mL/min
Solvent A:100% water; 0.1% formic Acid
Solvent B:100% acetonitrile; 0.1% formic Acid
Chromatography Type:Normal phase

MS:

MS ID:MS003832
Analysis ID:AN004085
Instrument Name:Leco Pegasus IV TOF
Instrument Type:GC-TOF
MS Type:EI
MS Comments:Additional information is attached in the associated files.
Ion Mode:UNSPECIFIED
  
MS ID:MS003833
Analysis ID:AN004086
Instrument Name:Agilent 6530 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Additional information is attached in the associated files.
Ion Mode:POSITIVE
  
MS ID:MS003834
Analysis ID:AN004087
Instrument Name:Agilent 6530 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Additional information is attached in the associated files.
Ion Mode:NEGATIVE
  
MS ID:MS003835
Analysis ID:AN004088
Instrument Name:Agilent 6530 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Additional information is attached in the associated files.
Ion Mode:POSITIVE
  
MS ID:MS003836
Analysis ID:AN004089
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 ID:MS003837
Analysis ID:AN004090
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Additional information is attached in the associated files.
Ion Mode:POSITIVE
  
MS ID:MS003838
Analysis ID:AN004091
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Additional information is attached in the associated files.
Ion Mode:NEGATIVE
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