Turning Metabolomics Data Processing from a “Black Box” to a “White Box”

Abstract

Extracting thousands of metabolic features from liquid chromatography–mass spectrometry (LC–MS)–based metabolomics data is not easy. Although many feature extraction algorithms have been developed over the past few decades, automated feature extraction is still not a “white box” process. For instance, it is challenging to quickly determine the optimal parameters for the best feature extraction outcome. It is also impossible to extract every true metabolic feature. Moreover, there is contamination from false metabolic features of different sources, such as signal noise and in-source fragmentation. Our laboratory has recently developed a suite of bioinformatics tools to address these metabolic peak-picking challenges. The goal is to improve the peak-picking outcome quality, so we can effectively obtain biological information from the metabolomics data.