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.
| Study ID | ST002493 |
| 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 |
| ccnrad@gmail.com | |
| Phone | 6173734071 |
| Submit Date | 2023-02-21 |
| Study Comments | This study is a joint project between Northeastern University and MIT |
| Analysis Type Detail | LC-MS |
| Release Date | 2023-02-27 |
| Release Version | 1 |
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 |
|---|---|---|---|
| SA249138 | A1 | Apple | Gala |
| SA249139 | B1 | Basil | Sweet |
| SA249140 | G1 | Garlic | Softneck |
| SA249141 | L1 | Lettuce | Iceberg |
| SA249142 | S1 | Strawberry | Honeoye |
| SA249143 | T1 | Tomato | 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 |
