Systematic Evaluation of Chromatographic Peak Quality for Targeted Mass Spectrometry via Variational Autoencoder.

ABSTRACT: Targeted mass spectrometry is a powerful technique for quantifying specific proteins or metabolites in complex biological samples. Accurate peak picking is a critical step as it determines the absolute abundance of each analyte by integrating the area under the picked peaks. Although automated software exists for handling such complex tasks, manual intervention is often required to rectify potential errors like misclassification or mis-picking events, which can significantly affect quantification accuracy. Therefore, it is necessary to develop objective scoring functions to evaluate peak-picking results and to identify problematic cases for further inspection. In this study, we present targeted mass spectrometry quality encoder (TMSQE), a data-driven scoring function that summarizes peak q

SUBMITTER: Yang C 

PROVIDER: S-EPMC10882576 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature