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

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

Author information

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: jgauglitz@ucsd.edu.
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: pdorrestein@ucsd.edu.

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

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