Streamlining Quantification and Data Harmonization of Polychlorinated Alkanes Using a Platform-Independent Workflow.

ABSTRACT: Reliable quantification of polychlorinated alkanes (PCAs) remains a major challenge, hindering environmental research across diverse matrices. Each sample can contain over 500 homologue groups, collectively producing >1000 m/z ratios that require interference checks. High-resolution mass spectrometry methods vary in ionization signals and data formats and require specialized algorithms for quantification. CPxplorer streamlines data processing through the integration of three modules: (1) CPions generates target ion sets and isotopic thresholds for compound identification into the next module; (2) Skyline performs instrument-independent data integration, interference evaluation, and homologue profiling; and (3) CPquant deconvolves homologues and reports concentrations using re

SUBMITTER: Beloki Ezker I 

PROVIDER: S-EPMC12550811 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature