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Application of ATLD-MCR to gas chromatography-mass spectrometric data for the quantification of PAHs in aerosols

Citation

Qing, Xiang Dong (2022), Application of ATLD-MCR to gas chromatography-mass spectrometric data for the quantification of PAHs in aerosols, Dryad, Dataset, https://doi.org/10.5061/dryad.kkwh70s47

Abstract

In the work, for the first time, alternating trilinear decomposition-assisted multivariate curve resolution (ATLD-MCR) was applied to analyse complex gas chromatography–mass spectrometric (GC-MS) data with severe baseline drifts, serious co-elution peaks and slight retention time shifts for the simultaneous identification and quantification of polycyclic aromatic hydrocarbons (PAHs) in aerosols. It was also compared with the classic multivariate curve resolution-alternating least-squares (MCR-ALS) and the GC-MS-based external standard method. In validation samples, average recoveries of five PAHs were within the range from (96.2 ± 6.8)% to (106.5 ± 4.1)% for ATLD-MCR, near to the results of MCR-ALS ((98.0 ± 1.5)% to (106.7 ± 4.3)%). In aerosol samples, the concentrations of pyrene provided by ATLD-MCR were not significantly different from those of MCR-ALS. The other four PAHs including chrysene, benzo[a]anthracene, fluoranthene and benzo[b]fluoranthene were not detected by ATLD-MCR and the GC-MS-based external standard method. The results of figures of merit further demonstrated that ATLD-MCR achieved high sensitivities (8.9 × 104 to 1.7 × 106 mAU ml µg−1) and low limits of detection (0.003 to 0.087 µg ml−1), which were better than or similar to MCR-ALS, presenting a great choice to deal with complex GC-MS data for the simultaneous determination of targeted PAHs in aerosols.

Methods

This dataset was collected by GC-MS. It can be processed by MATLAB.

Usage Notes

MATLAB.

There are no missing values.