Automated peak extraction and quantification in chromatography with multichannel detectors

Area of Science:

• Analytical Chemistry
• Spectroscopy
• Chromatography

Background:

• Chromatography with spectral analyzers offers high separation power but generates complex data.
• Manual analysis of this data is time-consuming and labor-intensive.
• Need for automated methods to handle large datasets from chromatographic and spectral analyses.

Purpose of the Study:

• Introduce and evaluate the Automated Peak Extraction and Quantification (APEQ) method.
• Assess APEQ's capability for both targeted and untargeted analysis.
• Compare APEQ's quantification accuracy and speed against traditional methods.

Main Methods:

• APEQ employs a five-tier approach for data processing.
• Utilizes parallel factor analysis (PARAFAC) for peak and background modeling.
• Applies the method to gas chromatography/mass spectrometry (GC/MS) full-scan data.

Main Results:

• APEQ successfully detected all 30 target polycyclic aromatic hydrocarbons (PAHs) and 14 unexpected compounds.
• Quantification accuracy was comparable to extracted ion chromatograms for non-overlapping peaks and superior for overlapping peaks.
• Analysis time was reduced to under 10 minutes, with optimization achieving quantification in 142 seconds.

Conclusions:

• APEQ is an effective automated method for analyzing complex chromatographic and spectral data.
• The method offers significant improvements in speed and accuracy, especially for overlapping peaks.
• APEQ provides a powerful tool for both targeted and untargeted compound analysis in fields like environmental monitoring.