PeakPantheR, an R package for large-scale targeted extraction and integration of annotated metabolic features in LC-MS profiling datasets.

ABSTRACT: Untargeted LC-MS profiling assays are capable of measuring thousands of chemical compounds in a single sample, but unreliable feature extraction and metabolite identification remain considerable barriers to their interpretation and usefulness. peakPantheR (Peak Picking and ANnoTation of High-resolution Experiments in R) is an R package for the targeted extraction and integration of annotated features from LC-MS profiling experiments. It takes advantage of chromatographic and spectral databases and prior information of sample matrix composition to generate annotated and interpretable metabolic phenotypic datasets and power workflows for real time data quality assessment. peakPantheR is available via Bioconductor (https://bioconductor.org/packages/peakPantheR/). Documentation and worked exam

SUBMITTER: Wolfer AM 

PROVIDER: S-EPMC8665750 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature