MetaMOPE

MetaMOPE optimizes mobile phase selection for hydrophilic interaction liquid chromatography (HILIC) coupled to LC-MS to improve chromatographic peak resolution and retention time determination in metabolomics.

Key Features:

• Batch peak evaluation: Evaluates chromatography peaks in batch to compare mobile phase performance across experiments.
• Quality metrics calculation: Computes a mass chromatographic quality value, an asymmetric factor, and the local maximum intensity of extracted ion chromatograms.
• Peak resolution and retention determination: Uses calculated metrics to determine the number of resolved peaks and their retention times.
• Extracted ion chromatogram analysis: Analyzes extracted ion chromatograms to derive local maximum intensities for peak assessment.
• Automation for repeated experiments: Processes repeated experiments to enable systematic comparison of mobile phases.
• Retention time for large standards: Determines retention times of large standard sets for method development.
• Validation and reference library: Validated with 20 chemical standards and used to construct a reference library of 571 metabolites for HILIC LC-MS.

Scientific Applications:

• Mobile phase optimization: Selection of optimal mobile phases for HILIC LC-MS in metabolomics.
• Method development for polar metabolites: Development and comparison of LC methods tailored to polar metabolite profiling.
• Chromatographic data evaluation: Rapid assessment of peak quality and chromatographic performance from extracted ion chromatograms.
• Retention time library construction: Generation and validation of retention time information for metabolite reference libraries.
• Improving profiling reproducibility: Enhancing accuracy and reproducibility of metabolite profiling through standardized peak evaluation metrics.

Methodology:

Batch evaluation of chromatography peaks with calculation of a mass chromatographic quality value, asymmetric factor, and local maximum intensity from extracted ion chromatograms to determine resolved peak counts and retention times, processing repeated experiments, determining retention times of large standards, and validation with 20 chemical standards leading to a 571-metabolite HILIC LC-MS reference library.