Issue 39, 2021

Metabolomics-based screening analysis of PPCPs in water pretreated with five different SPE columns

Abstract

The selection of solid phase extraction (SPE) columns in the pretreatment process plays a decisive role in the screening and quantification of pharmaceutical and personal care products (PPCPs). As growing PPCPs have frequently been detected in the aquatic environment, it is a burdensome task through one-by-one recovery comparison to judge which column presents relatively ideal pretreatment results for PPCPs. In view of this, we developed a novel metabolomics-based screening method based on ultrahigh-performance liquid chromatography-tandem mass spectrometer (UHPLC-MS/MS) results to accurately, rapidly and comprehensively choose a suitable column from 5 different kinds to handle 64 PPCPs in two water environments (50 μg L−1/pH ≅ 7.0/pure water and 1 μg L−1/pH ≅ 7.0/reservoir water) through seeking ‘biomarkers’, for which multivariate and univariate analyses were adopted. Principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) play a crucial role in multivariate analysis, and the pairwise t-test and fold change judgement in univariate analysis. Each column group was fully separated from the other 4 groups in PCA and OPLS-DA plots, laying a foundation to distinguish ‘biomarkers’ between groups. The S-Plot, permutation and variable importance in projection (VIP) in OPLS-DA were employed to screen and identify ‘biomarkers’, which were further verified by a pairwise t-test and fold change judgement. Eventually, the 64 PPCPs as ‘biomarkers’ were divided into 5 groups, which correspond to 5 column groups, consistent with the findings of traditional PPCP recovery comparison, proving the validity of the metabolomics-based screening method. This novel method will exhibit greater superiority in choosing suitable SPE columns to handle a growing and larger number of PPCPs in water environments and beyond.

Graphical abstract: Metabolomics-based screening analysis of PPCPs in water pretreated with five different SPE columns

Supplementary files

Article information

Article type
Paper
Submitted
03 Aug 2021
Accepted
26 Aug 2021
First published
02 Sep 2021

Anal. Methods, 2021,13, 4594-4603

Metabolomics-based screening analysis of PPCPs in water pretreated with five different SPE columns

W. Xue, H. Zhang, M. Liu, X. Chen, S. He and Y. Chu, Anal. Methods, 2021, 13, 4594 DOI: 10.1039/D1AY01313K

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