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

## TL;DR

This paper introduces CPxplorer, a new workflow for reliably quantifying polychlorinated alkanes across different instruments and samples.

## Contribution

CPxplorer is a platform-independent workflow that enables quantitative analysis of PCAs and related compounds across diverse matrices.

## Key findings

- CPxplorer produces comparable results across different raw data formats and instruments.
- The workflow supports quantitative outputs for PCA-like substances and degradation products.
- Applications in diverse matrices show usefulness for biological and environmental monitoring.

## 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
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.