Disclosed are systems and methods for automated chromatographic
peak detection and refinement in high-
throughput LC-MS / MS datasets, applicable to both
proteomics and
metabolomics. The invention integrates
signal smoothing, apex detection, boundary assignment, and
machine learning-based quality scoring into a
fully automated pipeline. The
system supports multiple acquisition
modes (e.g., DIA-PASEF,
Orbitrap), chromatographic strategies (C18, C30, HILIC), and biological matrices. Detected peaks are refined using second derivative and percentile-based baseline logic and scored by an XGBoost classifier trained on curated datasets. Quantification-ready outputs are suitable for
biomarker panel development,
quality control, and diagnostic
assay construction. The invention substantially reduces manual curation time while improving reproducibility across samples and platforms.