Metabolomics-based non-targeted screening analysis of 34 PPCPs in bovine and piscine muscles

Abstract

The metabolomics-based analytical strategy has showed superiority on the non-targeted screening of contaminants, especially for unknown and unexpected (U&U) contaminants in the field of food safety, but data analysis is often the bottleneck of the strategy. In this study, a novel metabolomics-based analytical method via searching for marker compounds was developed on the basis of ultrahigh-performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) results to accurately, rapidly and comprehensively achieve the non-targeted screening of 34 pharmaceutical and personal care products (PPCPs) as U&U contaminants spiked in bovine and piscine muscle matrices. Three concentration groups (20, 50 and 100 ng mL⁻¹) were intentionally designed to simulate the control and experimental groups for the discovery of marker compounds, for which multivariate and univariate analyses were adopted. In multivariate analysis, each concentration group was fully separated from the other two groups in PCA and OPLS-DA plots, laying a foundation to distinguish marker compounds among groups. The S-plot, permutation and variable importance in projection (VIP) in OPLS-DA were employed to screen and identify marker compounds, which were further verified by pairwise t-test and fold change judgement in univariate analysis. The results indicate that 34 PPCPs spiked in two muscle matrices were all identified as marker compounds, proving the validity and practicability of this novel metabolomics-based non-targeted screening method, which will exhibit great superiority and broad application prospects, especially in the face of massive PPCPs and various animal matrices in the field of food safety control. In addition, the limits of detection (LODs) for 34 PPCPs were calculated to be 0.2–2.6 μg kg⁻¹ and 0.3–2.1 μg kg⁻¹ in bovine and piscine muscle matrices, respectively.