Package: MRManalyzeR 0.99.5

MRManalyzeR: Process and Analyse Targeted LC-MS Lipidomics and Metabolomics Data

Reproducible post-acquisition processing of targeted LC-MS/MS lipidomics and metabolomics results exported from Waters TargetLynx or from Skyline, or supplied as a plain sample-by-analyte matrix. Reads the quantitative result tables, integrates them with sample and feature metadata, and applies configurable signal filtering (SNR, LOD or LOQ), blank filtering, batch correction, normalisation, internal-standard and volume adjustment of vendor-reported concentrations, and missing-value imputation. Each step is an exported function acting on a struct DatasetExperiment; a complete workflow can additionally be driven from a single YAML configuration via runMRManalyzeR(), which also renders self-contained HTML data-quality and statistical reports. Chromatographic peak detection, peak integration and calibration-curve fitting from raw mass-spectrometry data are outside its scope.

Authors:Matthew J. Smith [aut, cre], Antonio Checa [aut]