Coherent Point Drift Peak Alignment Algorithms Using Distance and Similarity Measures for Two-Dimensional Gas Chromatography Mass Spectrometry Data.

ABSTRACT: The peak alignment is a vital preprocessing step before downstream analysis, such as biomarker discovery and pathway analysis, for two-dimensional gas chromatography mass spectrometry (2DGCMS)-based metabolomics data. Due to uncontrollable experimental conditions, e.g., the differences in temperature or pressure, matrix effects on samples, and stationary phase degradation, a shift of retention times among samples inevitably occurs during 2DGCMS experiments, making it difficult to align peaks. Various peak alignment algorithms have been developed to correct retention time shifts for homogeneous, heterogeneous or both type of mass spectrometry data. However, almost all existing algorithms have been focused on a local alignment and are suffering from low accuracy especially when aligning dens

SUBMITTER: Li Z 

PROVIDER: S-EPMC7837599 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature