Raw data and instrumental methods for automated miniaturized QuEChERS GC–MS/MS determination of 12 phthalates in edible oils

Description

This dataset contains the instrumental methods and raw measurement data underlying the associated manuscript on an automated, miniaturized QuEChERS-type workflow for the determination of twelve priority phthalates in edible oils by GC–MS/MS. Included are (i) autosampler method files and sequences for the automated sample-preparation workflow, (ii) GC–MS/MS acquisition and quantification methods (MRM transitions, retention times, time segments, and backflush settings where applicable), and (iii) the raw and processed measurement data used for method development, calibration, spiking experiments, precision and recovery assessment, and proficiency-test sample evaluation.

Steps to reproduce

To reproduce the results, the dataset can be used in two ways. (i) Reprocessing the provided data: Download and extract the archive. Import the raw GC–MS/MS files in Shimadzu GCMSsolution (version 4.52 or higher). Rebuild the calibration curves from the included calibration runs, quantify the validation and proficiency-test samples using isotope dilution as described in the manuscript “Automated, downscaled QuEChERS-based sample preparation with performic acid epoxidation for GC–MS/MS analysis of twelve phthalates in edible oils”, and recalculate precision (RSD), recoveries, and LOQs/LODs following the approach reported in the paper/SI. (ii) Reproducing the measurements experimentally: GC–MS/MS data were acquired on a Shimadzu GC-2010 gas chromatograph coupled to a TQ8050 triple-quadrupole mass spectrometer (Shimadzu, Japan), and sample preparation was performed on a CTC robotic autosampler platform. Reproducing the full workflow therefore requires access to comparable hardware and the corresponding control software Chronos (Trajan) to load the provided instrument methods and sequences, verify vial/reagent positions and module settings (temperature control, mixing, evaporation, epoxidation and quench steps), and run the automated procedure for calibration standards and samples. If a different but comparable GC–MS/MS platform is used, minor adjustments (e.g., retention times and MRM time windows) may be necessary, and results should be verified against the reported qualifier/quantifier criteria and calibration performance. The autosampler setup and GC column setup are described in the above-mentioned manuscript.

Institutions

• University of Duisburg-Essen

  North Rhine-Westphalia, Essen

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