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

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 <i>m</i>/<i>z</i> 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 reference standards and homologue profiles from Skyline. Evaluation of the workflow with NIST-SRM-2585 dust and ERM-CE100 fish tissue material yielded comparable results across raw data formats from different instruments. Further applications of CPxplorer across diverse matrices, including indoor dust, organic films, silicone wrist bands, and food samples, demonstrated the usefulness in biological and environmental monitoring. Compared to existing tools limited to qualitative detection, CPxplorer enables quantitative outputs, reduces processing time, and expands functionality to PCA-like substances (e.g., BCAs) and PCA degradation products (e.g., OH-PCAs). CPxplorer reduces learning barriers, empowers users to quantify PCAs across various analytical instruments, and contributes to generating comparable results in the field.