4.7 Article

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

Journal

BIOINFORMATICS
Volume 37, Issue 24, Pages 4886-4888

Publisher

OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btab433

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Funding

  1. Medical Research Council (MRC)
  2. National Institute for Health Research (NIHR) [MC_PC_12025]
  3. MRC UK Consortium for MetAbolic Phenotyping (MAP/UK) [MR/S010483/1]
  4. NIHR Imperial Biomedical Research Centre (BRC)

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peakPantheR is an R package designed for targeted extraction and integration of annotated features from LC-MS profiling experiments. It utilizes chromatographic and spectral databases as well as prior information of sample matrix composition to generate interpretable metabolic phenotypic datasets and power workflows for real-time data quality assessment.
Untargeted liquid chromatography-mass spectrometry (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.

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