Web Server for Peak Detection, Baseline Correction, and Alignment in Two-Dimensional Gas Chromatography Mass...

Area of Science:

• Analytical Chemistry
• Metabolomics
• Bioinformatics

Background:

• Two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC/TOF-MS) offers superior separation and sensitivity for complex biological samples.
• Current GC×GC/TOF-MS data processing relies on vendor-specific software and involves multiple preprocessing steps, limiting accessibility.

Purpose of the Study:

• To develop a user-friendly, web-based platform named GC²MS to streamline GC×GC/TOF-MS data analysis for metabolomics.
• To implement advanced algorithms for peak detection, baseline correction, and data alignment within a single platform.

Main Methods:

• GC²MS processes GC×GC/TOF-MS data by treating it as images, clustering pixels into 'blobs' for peak detection.
• Blob alignment is achieved using Euclidean distance of retention times and Pearson's correlation of mass spectra.
• The platform incorporates direct raw data baseline correction.

Main Results:

• GC²MS effectively detects peaks and corrects baselines in GC×GC/TOF-MS data.
• The platform successfully aligns datasets acquired under varying experimental conditions, demonstrated with Angelica sinensis and human plasma samples.
• Evaluated analytical performance confirms GC²MS as an easy-to-use tool.

Conclusions:

• GC²MS provides a simplified and accessible workflow for GC×GC/TOF-MS data processing in metabolomics research.
• The web-based platform facilitates the application of advanced analytical techniques for complex biological fluid analysis.
• GC²MS is freely available, promoting wider adoption and research advancements.