IDSL.IPA Characterizes the Organic Chemical Space in Untargeted LC/HRMS Data Sets.

ABSTRACT: Generating comprehensive and high-fidelity metabolomics data matrices from LC/HRMS data remains to be extremely challenging for population-scale large studies (n > 200). Here, we present a new data processing pipeline, the Intrinsic Peak Analysis (IDSL.IPA) R package (https://ipa.idsl.me), to generate such data matrices specifically for organic compounds. The IDSL.IPA pipeline incorporates (1) identifying potential ¹²C and ¹³C ion pairs in individual mass spectra; (2) detecting and characterizing chromatographic peaks using a new sensitive and versatile approach to perform mass correction, peak smoothing, baseline development for local noise measurement, and peak quality determination; (3) correcting retention time and cross-referencing peaks from multiple samp

SUBMITTER: Fakouri Baygi S 

PROVIDER: S-EPMC9177784 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature