R2DGC: threshold-free peak alignment and identification for 2D gas chromatography-mass spectrometry in R.

ABSTRACT: Summary:Comprehensive 2D gas chromatography-mass spectrometry is a powerful method for analyzing complex mixtures of volatile compounds, but produces a large amount of raw data that requires downstream processing to align signals of interest (peaks) across multiple samples and match peak characteristics to reference standard libraries prior to downstream statistical analysis. Very few existing tools address this aspect of analysis and those that do have shortfalls in usability or performance. We have developed an R package that implements retention time and mass spectra similarity threshold-free alignments, seamlessly integrates retention time standards for universally reproducible alignments, performs common ion filtering and provides compatibility with multiple peak quantification method

SUBMITTER: Ramaker RC 

PROVIDER: S-EPMC6248453 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature