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; Jehad Almaliti; Amina 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 Paige Ferguson; Xavier Holmes; Alan K Jarmusch; Lingjing Jiang; Kyo Bin Kang; Irina Koester; Brian Kwan; Jie Li; Yueying Li; Alexey V Melnik; Carlos Molina-Santiago; Bohan Ni; Aaron L Oom; Morgan W Panitchpakdi; Daniel Petras; Robert Quinn; Nicole Sikora; Katharina Spengler; Bahar Teke; Anupriya Tripathi; Sabah Ul-Hasan; Justin J J van der Hooft; Fernando Vargas; Alison Vrbanac; Anthony Q Vu; Steven C Wang; Kelly Weldon; Kayla Wilson; Jacob M Wozniak; Michael Yoon; Nuno Bandeira; Pieter C Dorrestein

doi:10.1016/j.foodchem.2019.125290

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

Food Chem. 2020 Jan 1:302:125290. doi: 10.1016/j.foodchem.2019.125290. Epub 2019 Jul 30.

Authors

Julia M Gauglitz¹, Christine M Aceves², Alexander A Aksenov³, Gajender Aleti⁴, Jehad Almaliti⁵, Amina Bouslimani³, Elizabeth A Brown², Anaamika Campeau⁶, Andrés Mauricio Caraballo-Rodríguez³, Rama Chaar⁷, Ricardo R da Silva³, Alyssa M Demko⁸, Francesca Di Ottavio⁹, Emmanuel Elijah³, Madeleine Ernst³, L Paige Ferguson⁷, Xavier Holmes³, Alan K Jarmusch³, Lingjing Jiang¹⁰, Kyo Bin Kang³, Irina Koester⁸, Brian Kwan¹⁰, Jie Li⁸, Yueying Li⁸, Alexey V Melnik¹¹, Carlos Molina-Santiago¹², Bohan Ni⁸, Aaron L Oom¹³, Morgan W Panitchpakdi³, Daniel Petras¹⁴, Robert Quinn³, Nicole Sikora⁷, Katharina Spengler², Bahar Teke⁸, Anupriya Tripathi³, Sabah Ul-Hasan¹⁵, Justin J J van der Hooft¹⁶, Fernando Vargas¹⁷, Alison Vrbanac¹⁸, Anthony Q Vu¹⁸, Steven C Wang¹⁹, Kelly Weldon¹¹, Kayla Wilson⁸, Jacob M Wozniak⁶, Michael Yoon⁷, Nuno Bandeira²⁰, Pieter C Dorrestein²¹

Affiliations

¹ Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Center for Microbiome Innovation, University of California, San Diego, United States. Electronic address: [email protected].
² Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States.
³ Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States.
⁴ Mammalian Genomics, J. Craig Venter Institute, San Diego, United States.
⁵ Scripps Institution of Oceanography, University of California, San Diego, United States; Department of Pharmaceutical Sciences, Faculty of Pharmacy, The University of Jordan, Amman 11942, Jordan.
⁶ Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Department of Pharmacology, University of California, San Diego, United States.
⁷ Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States.
⁸ Scripps Institution of Oceanography, University of California, San Diego, United States.
⁹ Faculty of Bioscience and Technology for Food, Agriculture, and Environment, University of Teramo, TE, Italy.
¹⁰ Department of Family Medicine and Public Health, University of California, San Diego, United States.
¹¹ Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Center for Microbiome Innovation, University of California, San Diego, United States.
¹² Departamento de Microbiología, Instituto de Hortofruticultura Subtropical y Mediterránea "La Mayora", Universidad de Málaga, Bulevar Louis Pasteur 31 (Campus Universitario de Teatinos), 29071 Málaga, Spain.
¹³ Department of Medicine, University of California, San Diego, United States.
¹⁴ Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Center for Microbiome Innovation, University of California, San Diego, United States; Scripps Institution of Oceanography, University of California, San Diego, United States.
¹⁵ School of Natural Sciences, University of California Merced, Merced, CA 95343, United States.
¹⁶ Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Bioinformatics Group, Wageningen University, Wageningen, The Netherlands.
¹⁷ Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Division of Biological Sciences, University of California at San Diego, La Jolla, CA, United States.
¹⁸ Biomedical Sciences Graduate Program, University of California San Diego, La Jolla, CA, United States.
¹⁹ Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Division of Biological Sciences, University of California at San Diego, La Jolla, CA, United States.
²⁰ Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Department of Computer Science and Engineering, University of California, San Diego, United States.
²¹ Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, United States; Departments of Pharmacology and Pediatrics, University of California, San Diego, United States. Electronic address: [email protected].

PMID: 31404873
DOI: 10.1016/j.foodchem.2019.125290

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.

MeSH terms

Beverages / analysis*
Fermentation
Food Analysis*
Food Handling*
Mass Spectrometry*
Metabolomics*
Workflow