Food Phenotyping: Recording and Processing of Non-Targeted Liquid Chromatography Mass Spectrometry Data for Verifying Food Authenticity

• Published in: Molecules (Basel, Switzerland) Vol. 25; no. 17; p. 3972
• Main Authors: Creydt, Marina, Fischer, Markus
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 31.08.2020; MDPI
• Subjects: Biomarkers; Chromatography; Chromatography, High Pressure Liquid - methods; Consumers; Data acquisition; Data Analysis; data preprocessing; Data processing; Food; Food - standards; Food Analysis - methods; food authenticity; food fraud; Food processing; Food quality; Identification; Ions; Liquid chromatography; Mass spectrometry; Mass spectroscopy; Metabolites; Metabolomics; Metabolomics - methods; Multivariate analysis; NMR; non-targeted; Nuclear magnetic resonance; Phenotyping; Raw materials; Review; Scientific imaging; Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization; Spectroscopy; Workflow; multivariate methods; data preprocessing; chemometrics; metabolomics; food authenticity; mass spectrometry; food fraud; pathway analysis; metabolite identification; non-targeted
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules25173972

Experiments based on metabolomics represent powerful approaches to the experimental verification of the integrity of food. In particular, high-resolution non-targeted analyses, which are carried out by means of liquid chromatography-mass spectrometry systems (LC-MS), offer a variety of options. However, an enormous amount of data is recorded, which must be processed in a correspondingly complex manner. The evaluation of LC-MS based non-targeted data is not entirely trivial and a wide variety of strategies have been developed that can be used in this regard. In this paper, an overview of the mandatory steps regarding data acquisition is given first, followed by a presentation of the required preprocessing steps for data evaluation. Then some multivariate analysis methods are discussed, which have proven to be particularly suitable in this context in recent years. The publication closes with information on the identification of marker compounds.