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

Abstract

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.

Current Trends of Food Analysis, Safety, and Packaging

“…In identifying food adulteration, mass spectrometry-liquid chromatography (MS-LC) is one of the most commonly used analytical techniques [ 133 ]. High-performance liquid chromatography and enhanced ultrahigh performance liquid chromatography have impressive separation capabilities and can isolate and detect many unknown compounds for nontarget detection.…”

MALDI-TOF Mass Spectrometry Applications for Food Fraud Detection

“…Spectroscopic techniques [5,[9][10][11][12][13][14][15][16], namely nuclear magnetic resonance (NMR), nearand mid-infrared (NIR, MIR), Raman, ultraviolet-visible (UV-VIS), and X-ray fluorescence spectroscopy (XRF), have been largely used to successfully carry out non-targeted analysis. Different mass spectrometry (MS) techniques and ionization approaches, including matrix-assisted laser desorption ionization time-of-flight (MALDI-TOF), electrospray (ESI), ambient mass spectrometry (AMS), and high-resolution mass spectrometry (HRMS), have been also widely employed for the same purpose [6,[17][18][19][20][21][22][23], and their constant advances have enabled the development of numerous new methodologies for food quality and safety controls.…”

Validation of binary non-targeted methods: mathematical framework and experimental designs

“…Food fraud incidences remain pervasive, requiring diverse monitoring and inspection mechanisms along the food production, processing, and supply chain [1,2]. Analytical measurement methods play a central role in investigating the authenticity of food, detecting adulteration or mixing, or determining geographical origin [3][4][5]. Recent advancements in instrument technologies, boasting superior speed and resolution, along with a reduction in the cost of analysis, have led to manifold adoption of a newer type of methods, known as nontargeted approaches (NTAs) [6,7].…”

“…A large assemblage of published work chronicles the assortment of methods, describing the salient features of different NTAs applied to diverse food types or objectives around detecting food fraud. For a compilation of such approaches, the reader is referred to literature elsewhere [3,6,[15][16][17].…”

“…Notably, the number of samples to be measured remains a contentious issue [3]. For this purpose, it can be useful to look at a subset of the total population, for example, 3% or 10%, and determine the probability that this subset is not included in a random sample.…”