IPO

IPO (Isotopologue Parameter Optimization): Untargeted metabolomics generates vast data, and the choice of algorithm parameters significantly influences results. Existing software often requires intricate experimental steps for parameter optimization. IPO fills this gap by providing a fast, label-free parameter optimization tool applicable to various sample types and liquid chromatography-mass spectrometry methods. It optimizes XCMS peak picking parameters using natural, stable (13)C isotopic peaks and refines retention time correction by minimizing relative retention time differences within peak groups. IPO employs the design of experiments and response surface models to evaluate parameter settings. Tested on diverse datasets, IPO consistently increased the reliability of metabolomics data without requiring experimental labeling steps.