Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages

Julia M. Gauglitz*, Christine M. Aceves, Alexander A. Aksenov, Gajender Aleti, J. Almaliti, A. Bouslimani, Elizabeth A. Brown, Anaamika Campeau, Andrés Mauricio Caraballo-Rodríguez, Rama Chaar, Ricardo R. da Silva, Alyssa M. Demko, Francesca Di Ottavio, Emmanuel Elijah, Madeleine Ernst, L.P. Ferguson, Xavier Holmes, Alan K. Jarmusch, Lingjing Jiang, Kyo Bin Kang & 27 others I. Koester, B. Kwan, Jie Li, Yueying Li, Alexey V. Melnik, Carlos Molina-Santiago, B. Ni, Aaron L. Oom, Morgan W. Panitchpakdi, Daniel Petras, Robert Quinn, Nicole Sikora, Katharina Spengler, B. Teke, Anupriya Tripathi, S. Ul-Hasan, Justin J.J. van der Hooft, Fernando Vargas, Alison Vrbanac, Anthony Q. Vu, Steven C. Wang, K. Weldon, K. Wilson, Jacob M. Wozniak, Michael Yoon, Nuno Bandeira, Pieter C. Dorrestein

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

In our daily lives, we consume foods that have been transported, stored, prepared, cooked, or otherwise processed by ourselves or others. Food storage and preparation have drastic effects on the chemical composition of foods. Untargeted mass spectrometry analysis of food samples has the potential to increase our chemical understanding of these processes by detecting a broad spectrum of chemicals. We performed a time-based analysis of the chemical changes in foods during common preparations, such as fermentation, brewing, and ripening, using untargeted mass spectrometry and molecular networking. The data analysis workflow presented implements an approach to study changes in food chemistry that can reveal global alterations in chemical profiles, identify changes in abundance, as well as identify specific chemicals and their transformation products. The data generated in this study are publicly available, enabling the replication and re-analysis of these data in isolation, and serve as a baseline dataset for future investigations.

Original languageEnglish
Article number125290
JournalFood Chemistry
Volume302
DOIs
Publication statusPublished - 1 Jan 2020

Fingerprint

Processed foods
Food and Beverages
raw foods
Metabolomics
Beverages
metabolomics
processed foods
beverages
Mass spectrometry
Mass Spectrometry
data analysis
mass spectrometry
Food
food chemistry
food analysis
food storage
food preparation
brewing
chemical analysis
ripening

Keywords

  • Fermentation
  • Food
  • LC-MS/MS
  • Metabolomics
  • Molecular networking
  • Tea
  • Untargeted mass spectrometry
  • Yogurt

Cite this

Gauglitz, J. M., Aceves, C. M., Aksenov, A. A., Aleti, G., Almaliti, J., Bouslimani, A., ... Dorrestein, P. C. (2020). Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages. Food Chemistry, 302, [125290]. https://doi.org/10.1016/j.foodchem.2019.125290
Gauglitz, Julia M. ; Aceves, Christine M. ; Aksenov, Alexander A. ; Aleti, Gajender ; Almaliti, J. ; Bouslimani, A. ; Brown, Elizabeth A. ; Campeau, Anaamika ; Caraballo-Rodríguez, Andrés Mauricio ; Chaar, Rama ; da Silva, Ricardo R. ; Demko, Alyssa M. ; Di Ottavio, Francesca ; Elijah, Emmanuel ; Ernst, Madeleine ; Ferguson, L.P. ; Holmes, Xavier ; Jarmusch, Alan K. ; Jiang, Lingjing ; Kang, Kyo Bin ; Koester, I. ; Kwan, B. ; Li, Jie ; Li, Yueying ; Melnik, Alexey V. ; Molina-Santiago, Carlos ; Ni, B. ; Oom, Aaron L. ; Panitchpakdi, Morgan W. ; Petras, Daniel ; Quinn, Robert ; Sikora, Nicole ; Spengler, Katharina ; Teke, B. ; Tripathi, Anupriya ; Ul-Hasan, S. ; van der Hooft, Justin J.J. ; Vargas, Fernando ; Vrbanac, Alison ; Vu, Anthony Q. ; Wang, Steven C. ; Weldon, K. ; Wilson, K. ; Wozniak, Jacob M. ; Yoon, Michael ; Bandeira, Nuno ; Dorrestein, Pieter C. / Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages. In: Food Chemistry. 2020 ; Vol. 302.
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abstract = "In our daily lives, we consume foods that have been transported, stored, prepared, cooked, or otherwise processed by ourselves or others. Food storage and preparation have drastic effects on the chemical composition of foods. Untargeted mass spectrometry analysis of food samples has the potential to increase our chemical understanding of these processes by detecting a broad spectrum of chemicals. We performed a time-based analysis of the chemical changes in foods during common preparations, such as fermentation, brewing, and ripening, using untargeted mass spectrometry and molecular networking. The data analysis workflow presented implements an approach to study changes in food chemistry that can reveal global alterations in chemical profiles, identify changes in abundance, as well as identify specific chemicals and their transformation products. The data generated in this study are publicly available, enabling the replication and re-analysis of these data in isolation, and serve as a baseline dataset for future investigations.",
keywords = "Fermentation, Food, LC-MS/MS, Metabolomics, Molecular networking, Tea, Untargeted mass spectrometry, Yogurt",
author = "Gauglitz, {Julia M.} and Aceves, {Christine M.} and Aksenov, {Alexander A.} and Gajender Aleti and J. Almaliti and A. Bouslimani and Brown, {Elizabeth A.} and Anaamika Campeau and Caraballo-Rodr{\'i}guez, {Andr{\'e}s Mauricio} and Rama Chaar and {da Silva}, {Ricardo R.} and Demko, {Alyssa M.} and {Di Ottavio}, Francesca and Emmanuel Elijah and Madeleine Ernst and L.P. Ferguson and Xavier Holmes and Jarmusch, {Alan K.} and Lingjing Jiang and Kang, {Kyo Bin} and I. Koester and B. Kwan and Jie Li and Yueying Li and Melnik, {Alexey V.} and Carlos Molina-Santiago and B. Ni and Oom, {Aaron L.} and Panitchpakdi, {Morgan W.} and Daniel Petras and Robert Quinn and Nicole Sikora and Katharina Spengler and B. Teke and Anupriya Tripathi and S. Ul-Hasan and {van der Hooft}, {Justin J.J.} and Fernando Vargas and Alison Vrbanac and Vu, {Anthony Q.} and Wang, {Steven C.} and K. Weldon and K. Wilson and Wozniak, {Jacob M.} and Michael Yoon and Nuno Bandeira and Dorrestein, {Pieter C.}",
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language = "English",
volume = "302",
journal = "Food Chemistry",
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Gauglitz, JM, Aceves, CM, Aksenov, AA, Aleti, G, Almaliti, J, Bouslimani, A, Brown, EA, Campeau, A, Caraballo-Rodríguez, AM, Chaar, R, da Silva, RR, Demko, AM, Di Ottavio, F, Elijah, E, Ernst, M, Ferguson, LP, Holmes, X, Jarmusch, AK, Jiang, L, Kang, KB, Koester, I, Kwan, B, Li, J, Li, Y, Melnik, AV, Molina-Santiago, C, Ni, B, Oom, AL, Panitchpakdi, MW, Petras, D, Quinn, R, Sikora, N, Spengler, K, Teke, B, Tripathi, A, Ul-Hasan, S, van der Hooft, JJJ, Vargas, F, Vrbanac, A, Vu, AQ, Wang, SC, Weldon, K, Wilson, K, Wozniak, JM, Yoon, M, Bandeira, N & Dorrestein, PC 2020, 'Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages', Food Chemistry, vol. 302, 125290. https://doi.org/10.1016/j.foodchem.2019.125290

Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages. / Gauglitz, Julia M.; Aceves, Christine M.; Aksenov, Alexander A.; Aleti, Gajender; Almaliti, J.; Bouslimani, A.; Brown, Elizabeth A.; Campeau, Anaamika; Caraballo-Rodríguez, Andrés Mauricio; Chaar, Rama; da Silva, Ricardo R.; Demko, Alyssa M.; Di Ottavio, Francesca; Elijah, Emmanuel; Ernst, Madeleine; Ferguson, L.P.; Holmes, Xavier; Jarmusch, Alan K.; Jiang, Lingjing; Kang, Kyo Bin; Koester, I.; Kwan, B.; Li, Jie; Li, Yueying; Melnik, Alexey V.; Molina-Santiago, Carlos; Ni, B.; Oom, Aaron L.; Panitchpakdi, Morgan W.; Petras, Daniel; Quinn, Robert; Sikora, Nicole; Spengler, Katharina; Teke, B.; Tripathi, Anupriya; Ul-Hasan, S.; van der Hooft, Justin J.J.; Vargas, Fernando; Vrbanac, Alison; Vu, Anthony Q.; Wang, Steven C.; Weldon, K.; Wilson, K.; Wozniak, Jacob M.; Yoon, Michael; Bandeira, Nuno; Dorrestein, Pieter C.

In: Food Chemistry, Vol. 302, 125290, 01.01.2020.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages

AU - Gauglitz, Julia M.

AU - Aceves, Christine M.

AU - Aksenov, Alexander A.

AU - Aleti, Gajender

AU - Almaliti, J.

AU - Bouslimani, A.

AU - Brown, Elizabeth A.

AU - Campeau, Anaamika

AU - Caraballo-Rodríguez, Andrés Mauricio

AU - Chaar, Rama

AU - da Silva, Ricardo R.

AU - Demko, Alyssa M.

AU - Di Ottavio, Francesca

AU - Elijah, Emmanuel

AU - Ernst, Madeleine

AU - Ferguson, L.P.

AU - Holmes, Xavier

AU - Jarmusch, Alan K.

AU - Jiang, Lingjing

AU - Kang, Kyo Bin

AU - Koester, I.

AU - Kwan, B.

AU - Li, Jie

AU - Li, Yueying

AU - Melnik, Alexey V.

AU - Molina-Santiago, Carlos

AU - Ni, B.

AU - Oom, Aaron L.

AU - Panitchpakdi, Morgan W.

AU - Petras, Daniel

AU - Quinn, Robert

AU - Sikora, Nicole

AU - Spengler, Katharina

AU - Teke, B.

AU - Tripathi, Anupriya

AU - Ul-Hasan, S.

AU - van der Hooft, Justin J.J.

AU - Vargas, Fernando

AU - Vrbanac, Alison

AU - Vu, Anthony Q.

AU - Wang, Steven C.

AU - Weldon, K.

AU - Wilson, K.

AU - Wozniak, Jacob M.

AU - Yoon, Michael

AU - Bandeira, Nuno

AU - Dorrestein, Pieter C.

PY - 2020/1/1

Y1 - 2020/1/1

N2 - In our daily lives, we consume foods that have been transported, stored, prepared, cooked, or otherwise processed by ourselves or others. Food storage and preparation have drastic effects on the chemical composition of foods. Untargeted mass spectrometry analysis of food samples has the potential to increase our chemical understanding of these processes by detecting a broad spectrum of chemicals. We performed a time-based analysis of the chemical changes in foods during common preparations, such as fermentation, brewing, and ripening, using untargeted mass spectrometry and molecular networking. The data analysis workflow presented implements an approach to study changes in food chemistry that can reveal global alterations in chemical profiles, identify changes in abundance, as well as identify specific chemicals and their transformation products. The data generated in this study are publicly available, enabling the replication and re-analysis of these data in isolation, and serve as a baseline dataset for future investigations.

AB - In our daily lives, we consume foods that have been transported, stored, prepared, cooked, or otherwise processed by ourselves or others. Food storage and preparation have drastic effects on the chemical composition of foods. Untargeted mass spectrometry analysis of food samples has the potential to increase our chemical understanding of these processes by detecting a broad spectrum of chemicals. We performed a time-based analysis of the chemical changes in foods during common preparations, such as fermentation, brewing, and ripening, using untargeted mass spectrometry and molecular networking. The data analysis workflow presented implements an approach to study changes in food chemistry that can reveal global alterations in chemical profiles, identify changes in abundance, as well as identify specific chemicals and their transformation products. The data generated in this study are publicly available, enabling the replication and re-analysis of these data in isolation, and serve as a baseline dataset for future investigations.

KW - Fermentation

KW - Food

KW - LC-MS/MS

KW - Metabolomics

KW - Molecular networking

KW - Tea

KW - Untargeted mass spectrometry

KW - Yogurt

U2 - 10.1016/j.foodchem.2019.125290

DO - 10.1016/j.foodchem.2019.125290

M3 - Article

VL - 302

JO - Food Chemistry

JF - Food Chemistry

SN - 0308-8146

M1 - 125290

ER -