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

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Quantifying polychlorinated alkanes (PCAs) is challenging, but the new CPxplorer software enables accurate measurement across various environmental samples. This tool simplifies complex data processing for reliable environmental monitoring.

Keywords:
analytical methodchlorinated paraffinsdata harmonizationpersistent organic pollutantspolychlorinated alkanesquantification

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Area of Science:

  • Environmental Chemistry
  • Analytical Chemistry
  • Mass Spectrometry

Background:

  • Polychlorinated alkanes (PCAs) are environmental contaminants requiring precise quantification for research.
  • Existing methods for PCA quantification are complex, time-consuming, and require specialized algorithms.
  • High-resolution mass spectrometry data presents challenges due to numerous homologue groups and potential interferences.

Purpose of the Study:

  • To develop and validate a streamlined workflow for the reliable quantification of polychlorinated alkanes (PCAs) in diverse environmental matrices.
  • To introduce CPxplorer, an integrated software solution designed to simplify PCA data processing and analysis.
  • To enable instrument-independent and quantitative analysis of PCAs, overcoming limitations of existing qualitative tools.

Main Methods:

  • CPxplorer integrates three modules: CPions for target ion generation, Skyline for data processing and interference evaluation, and CPquant for deconvolution and concentration reporting.
  • The workflow was evaluated using NIST-SRM-2585 dust and ERM-CE100 fish tissue standards.
  • The software was further applied to various matrices including indoor dust, organic films, silicone wrist bands, and food samples.

Main Results:

  • CPxplorer provided comparable quantification results across different raw data formats from various instruments.
  • The software successfully applied to diverse environmental and biological samples, demonstrating its utility in monitoring.
  • CPxplorer enables quantitative outputs, reduces processing time, and expands analysis to related compounds like BCAs and OH-PCAs.

Conclusions:

  • CPxplorer significantly simplifies the quantification of PCAs, making complex analysis more accessible.
  • The software empowers researchers to obtain reliable and comparable PCA data across different analytical platforms and matrices.
  • CPxplorer advances environmental and biological monitoring by providing a robust tool for quantitative analysis of PCAs and related substances.