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

Area of Science:

• Environmental Chemistry
• Analytical Chemistry
• Metabolomics

Background:

• Pharmaceutical and personal care products (PPCPs) are increasingly detected in aquatic environments.
• Selecting appropriate solid phase extraction (SPE) columns for PPCP pretreatment is crucial but challenging.
• Traditional methods of comparing SPE column recovery are time-consuming and burdensome.

Purpose of the Study:

• To develop a novel, rapid, and comprehensive metabolomics-based method for selecting optimal SPE columns.
• To efficiently screen 5 different SPE columns for the pretreatment of 64 PPCPs in diverse water matrices.
• To validate the new method against traditional recovery comparison techniques.

Main Methods:

• Utilized ultrahigh-performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) for analyzing PPCPs.
• Employed multivariate (PCA, OPLS-DA) and univariate (t-test, fold change) statistical analyses to identify 'biomarkers'.
• Screened and identified 'biomarkers' using OPLS-DA derived plots (S-Plot, VIP) and verified with univariate analysis.

Main Results:

• The metabolomics-based method successfully differentiated between the 5 tested SPE column types.
• Principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) clearly separated column groups.
• Identified 64 PPCPs as 'biomarkers', categorized into 5 groups corresponding to the 5 SPE column types, validating the method.

Conclusions:

• The developed metabolomics-based screening method is effective for accurately and rapidly selecting suitable SPE columns for PPCP analysis.
• This novel approach offers a superior alternative for handling a growing number of PPCPs in water and other environmental samples.
• The method streamlines the selection process, saving time and resources in environmental monitoring and research.